CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196787_s0_t1 (2539616)

Formula C₅₄H₅₉N₁₂O₇

MW 988.14

InChIKey FPUYUQNGEJHHQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 131

Number_Heavy_Atoms 73

Number_Rings 10

Number_Bonds 140

Rotat_Bonds 20

Unbranched_Chain 11

Chiral_Centers 2

ONatoms 19

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 5.7

logP 8.1833

PSA 188.27

MR 286.486

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 247.75331

PM7_Total_Energy_ev -11687.49048

PM7_Electronic_Energy_ev -174640.02176

PM7_Dipole_Debye 25.49685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.139

PM7_LUMO_Energy_ev -7.065

PM7_COSMO_Area_square_ang 773.33

PM7_COSMO_Volue_cubic_ang 1220.41

PM7_Electron_Affinity_ev 7.065

PM7_Ionization_Energy_ev 10.139

PM7_Energy_Gap_ev 3.074

PM7_Global_Hardness_ev 1.537

PM7_Global_Softness_ev 0.6506180871828237

PM7_Chemical_Potential_ev -8.602

PM7_Electronigativity_ev 8.602

PM7_Back_Donation_Energy_ev -0.38425

PM7_Electrophilicity_ev 24.07104879635654

OPENEYE_Name (4~{R})-6-(3,5-dimethylisoxazol-4-yl)-3-[[1-[2-[2-[2-[2-[4-[[(2~{S})-7-(3,5-dimethylisoxazol-4-yl)-4-methyl-3-oxo-1-phenyl-2~{H}-quinoxalin-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1-methyl-4-phenyl-4~{H}-quinazolin-2-one

SMILES c1ccc(cc1)C2c3cc(ccc3N(C(=O)N2Cc4cn(nn4)CCOCCOCCOC[CH+]n5cc(nn5)CC6C(=O)N(c7ccc(cc7N6c8ccccc8)c9c(noc9C)C)C)C)c1c(noc1C)C

Canonical_SMILES O=C1N(C)c2ccc(cc2N([C@H]1Cc1nnn(c1)CCOCCOCCOCCn1nnc(c1)CN1[C@H](c2ccccc2)c2cc(ccc2N(C1=O)C)c1c(C)onc1C)c1ccccc1)c1c(C)onc1C

InChI 1/C54H57N12O7/c1-35-50(37(3)72-57-35)40-17-19-46-45(29-40)52(39-13-9-7-10-14-39)65(54(68)62(46)6)34-43-33-64(60-56-43)22-24-70-26-28-71-27-25-69-23-21-63-32-42(55-59-63)31-49-53(67)61(5)47-20-18-41(51-36(2)58-73-38(51)4)30-48(47)66(49)44-15-11-8-12-16-44/h7-21,29-30,32-33,49,52H,22-28,31,34H2,1-6H3/q+1

InChI_3D 1S/C54H58N12O7/c1-35-50(37(3)72-57-35)40-17-19-46-45(29-40)52(39-13-9-7-10-14-39)65(54(68)62(46)6)34-43-33-64(60-56-43)22-24-70-26-28-71-27-25-69-23-21-63-32-42(55-59-63)31-49-53(67)61(5)47-20-18-41(51-36(2)58-73-38(51)4)30-48(47)66(49)44-15-11-8-12-16-44/h7-20,29-30,32-33,49,52H,21-28,31,34H2,1-6H3/t49-,52+/m0/s1

AuxInfo 1/0/N:39,41,40,42,43,44,1,2,3,4,5,6,9,10,11,12,7,8,13,14,48,47,50,49,52,51,54,53,15,16,46,30,17,45,28,32,29,33,21,18,20,36,27,23,22,24,25,26,38,19,31,37,34,35,59,56,57,58,60,55,63,64,66,61,65,62,67,68,72,71,73,69,70/E:(9,10)(11,12)(13,14)(15,16)/CRV:21+1/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC+CCCCCCNNNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;d8;;;;s7d15;s18;s8d16;d9s10;s15;d11s12;s13d22;s14;s16d25;d17;s19;d19;;s20;s31;d31;;;d30;s21s22;s34;s28;s29;s32;s33;;;s27;s36s38;;;s47;s48;;;s51;s52;;s27d55;d28;d32;s36;d59;s17s47s55;s23s26s38;s25s34s43;s24s35s44;s35s37s45;s30s48s60;d34;d35;s29s57;s33s58;s49s51;s50s52;s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;/rC:5.0194,-3.3808,0;20.7286,6.5231,0;4.035,-3.5568,0;5.3647,-2.4423,0;20.7748,5.5242,0;19.8431,6.9878,0;0,1.0056,0;14.8874,5.8932,0;3.3893,-2.7864,0;4.7189,-1.6719,0;19.9268,4.9844,0;18.9951,6.448,0;.8679,1.5135,0;14.9309,4.8936,0;.8679,-.4977,0;16.6305,5.9691,0;6.7703,-.9674,0;;-.8653,-.5013,0;15.7373,6.431,0;3.728,-1.8401,0;1.7371,0,0;19.0327,5.4436,0;1.7358,1.0056,0;15.8163,4.4253,0;16.6655,4.9642,0;5.8563,-1.3729,0;-1.7813,-.0965,0;-.9697,-1.4957,0;18.283,1.253,0;15.6938,7.43,0;16.4769,8.0544,0;14.8608,7.9832,0;16.7474,2.9581,0;3.4735,1.0079,0;18.9469,2.0007,0;2.6038,-.4989,0;17.5965,3.497,0;-1.9908,.8814,0;-.2244,-2.1625,0;17.4405,7.7871,0;13.2226,7.3677,0;15.0131,2.8915,0;2.5985,2.5123,0;4.3408,-.4978,0;18.5735,3.7104,0;8.4374,-1.6004,0;18.3797,-.5276,0;9.4316,-1.4932,0;17.3855,-.6349,0;11.4201,-1.2786,0;15.397,-.8495,0;12.4143,-1.1713,0;14.4028,-.9568,0;6.9416,-2.5781,0;5.9622,-2.3688,0;-2.4512,-.841,0;16.1273,8.993,0;19.8636,1.5973,0;19.7656,.6005,0;7.4432,-1.7077,0;17.5564,4.5038,0;15.8582,3.4262,0;2.6012,1.5123,0;3.4748,.0023,0;18.7839,.387,0;16.7878,1.9589,0;4.3394,1.5082,0;-1.9469,-1.7098,0;15.1237,8.9484,0;10.4259,-1.3859,0;16.3912,-.7422,0;13.4086,-1.064,0;5.3406,-3.764,0;21.1504,6.7916,0;3.8644,-4.0268,0;5.8572,-2.3564,0;21.2185,5.2938,0;19.8222,7.4873,0;-.4337,1.2543,0;14.4443,6.1248,0;2.8971,-2.8744,0;4.8916,-1.2027,0;19.9499,4.4849,0;18.5524,6.6804,0;.8679,2.0135,0;14.5083,4.6264,0;.8677,-.9977,0;17.053,6.2365,0;6.8735,-.4782,0;17.7855,1.3033,0;2.2826,-.882,0;17.7867,3.0346,0;-1.5019,.9861,0;-2.4797,.7766,0;-2.0955,1.3703,0;.109,-1.7899,0;-.5578,-2.5351,0;.1482,-2.4959,0;17.5741,8.2689,0;17.3068,7.3053,0;17.9223,7.6535,0;13.3984,6.8997,0;13.0467,7.8358,0;12.7545,7.1919,0;15.2804,2.469,0;14.7458,3.3141,0;14.5905,2.6242,0;2.0985,2.5109,0;3.0985,2.5137,0;2.5971,3.0123,0;4.0908,-.9308,0;4.5908,-.0648,0;18.4668,4.1988,0;19.062,3.8171,0;8.491,-2.0976,0;8.3838,-1.1033,0;18.6747,-.9313,0;9.4853,-1.9903,0;9.378,-.996,0;17.4391,-1.132,0;17.3318,-.1378,0;11.4737,-1.7757,0;11.3665,-.7815,0;15.3434,-.3524,0;15.4507,-1.3466,0;12.3607,-.6742,0;12.468,-1.6684,0;14.4564,-1.4539,0;14.3491,-.4597,0;

Duplicates CHEMBL5196787_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196787_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196787_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196787_s0_t1.sdf

Formula	C₅₄H₅₉N₁₂O₇
MW	988.14
InChIKey	FPUYUQNGEJHHQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	131
Number_Heavy_Atoms	73
Number_Rings	10
Number_Bonds	140
Rotat_Bonds	20
Unbranched_Chain	11
Chiral_Centers	2
ONatoms	19
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	5.7
logP	8.1833
PSA	188.27
MR	286.486
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	247.75331
PM7_Total_Energy_ev	-11687.49048
PM7_Electronic_Energy_ev	-174640.02176
PM7_Dipole_Debye	25.49685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.139
PM7_LUMO_Energy_ev	-7.065
PM7_COSMO_Area_square_ang	773.33
PM7_COSMO_Volue_cubic_ang	1220.41
PM7_Electron_Affinity_ev	7.065
PM7_Ionization_Energy_ev	10.139
PM7_Energy_Gap_ev	3.074
PM7_Global_Hardness_ev	1.537
PM7_Global_Softness_ev	0.6506180871828237
PM7_Chemical_Potential_ev	-8.602
PM7_Electronigativity_ev	8.602
PM7_Back_Donation_Energy_ev	-0.38425
PM7_Electrophilicity_ev	24.07104879635654
OPENEYE_Name	(4~{R})-6-(3,5-dimethylisoxazol-4-yl)-3-[[1-[2-[2-[2-[2-[4-[[(2~{S})-7-(3,5-dimethylisoxazol-4-yl)-4-methyl-3-oxo-1-phenyl-2~{H}-quinoxalin-2-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-1-methyl-4-phenyl-4~{H}-quinazolin-2-one
SMILES	c1ccc(cc1)C2c3cc(ccc3N(C(=O)N2Cc4cn(nn4)CCOCCOCCOC[CH+]n5cc(nn5)CC6C(=O)N(c7ccc(cc7N6c8ccccc8)c9c(noc9C)C)C)C)c1c(noc1C)C
Canonical_SMILES	O=C1N(C)c2ccc(cc2N([C@H]1Cc1nnn(c1)CCOCCOCCOCCn1nnc(c1)CN1[C@H](c2ccccc2)c2cc(ccc2N(C1=O)C)c1c(C)onc1C)c1ccccc1)c1c(C)onc1C
InChI	1/C54H57N12O7/c1-35-50(37(3)72-57-35)40-17-19-46-45(29-40)52(39-13-9-7-10-14-39)65(54(68)62(46)6)34-43-33-64(60-56-43)22-24-70-26-28-71-27-25-69-23-21-63-32-42(55-59-63)31-49-53(67)61(5)47-20-18-41(51-36(2)58-73-38(51)4)30-48(47)66(49)44-15-11-8-12-16-44/h7-21,29-30,32-33,49,52H,22-28,31,34H2,1-6H3/q+1
InChI_3D	1S/C54H58N12O7/c1-35-50(37(3)72-57-35)40-17-19-46-45(29-40)52(39-13-9-7-10-14-39)65(54(68)62(46)6)34-43-33-64(60-56-43)22-24-70-26-28-71-27-25-69-23-21-63-32-42(55-59-63)31-49-53(67)61(5)47-20-18-41(51-36(2)58-73-38(51)4)30-48(47)66(49)44-15-11-8-12-16-44/h7-20,29-30,32-33,49,52H,21-28,31,34H2,1-6H3/t49-,52+/m0/s1
AuxInfo	1/0/N:39,41,40,42,43,44,1,2,3,4,5,6,9,10,11,12,7,8,13,14,48,47,50,49,52,51,54,53,15,16,46,30,17,45,28,32,29,33,21,18,20,36,27,23,22,24,25,26,38,19,31,37,34,35,59,56,57,58,60,55,63,64,66,61,65,62,67,68,72,71,73,69,70/E:(9,10)(11,12)(13,14)(15,16)/CRV:21+1/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC+CCCCCCNNNNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;d8;;;;s7d15;s18;s8d16;d9s10;s15;d11s12;s13d22;s14;s16d25;d17;s19;d19;;s20;s31;d31;;;d30;s21s22;s34;s28;s29;s32;s33;;;s27;s36s38;;;s47;s48;;;s51;s52;;s27d55;d28;d32;s36;d59;s17s47s55;s23s26s38;s25s34s43;s24s35s44;s35s37s45;s30s48s60;d34;d35;s29s57;s33s58;s49s51;s50s52;s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;/rC:5.0194,-3.3808,0;20.7286,6.5231,0;4.035,-3.5568,0;5.3647,-2.4423,0;20.7748,5.5242,0;19.8431,6.9878,0;0,1.0056,0;14.8874,5.8932,0;3.3893,-2.7864,0;4.7189,-1.6719,0;19.9268,4.9844,0;18.9951,6.448,0;.8679,1.5135,0;14.9309,4.8936,0;.8679,-.4977,0;16.6305,5.9691,0;6.7703,-.9674,0;;-.8653,-.5013,0;15.7373,6.431,0;3.728,-1.8401,0;1.7371,0,0;19.0327,5.4436,0;1.7358,1.0056,0;15.8163,4.4253,0;16.6655,4.9642,0;5.8563,-1.3729,0;-1.7813,-.0965,0;-.9697,-1.4957,0;18.283,1.253,0;15.6938,7.43,0;16.4769,8.0544,0;14.8608,7.9832,0;16.7474,2.9581,0;3.4735,1.0079,0;18.9469,2.0007,0;2.6038,-.4989,0;17.5965,3.497,0;-1.9908,.8814,0;-.2244,-2.1625,0;17.4405,7.7871,0;13.2226,7.3677,0;15.0131,2.8915,0;2.5985,2.5123,0;4.3408,-.4978,0;18.5735,3.7104,0;8.4374,-1.6004,0;18.3797,-.5276,0;9.4316,-1.4932,0;17.3855,-.6349,0;11.4201,-1.2786,0;15.397,-.8495,0;12.4143,-1.1713,0;14.4028,-.9568,0;6.9416,-2.5781,0;5.9622,-2.3688,0;-2.4512,-.841,0;16.1273,8.993,0;19.8636,1.5973,0;19.7656,.6005,0;7.4432,-1.7077,0;17.5564,4.5038,0;15.8582,3.4262,0;2.6012,1.5123,0;3.4748,.0023,0;18.7839,.387,0;16.7878,1.9589,0;4.3394,1.5082,0;-1.9469,-1.7098,0;15.1237,8.9484,0;10.4259,-1.3859,0;16.3912,-.7422,0;13.4086,-1.064,0;5.3406,-3.764,0;21.1504,6.7916,0;3.8644,-4.0268,0;5.8572,-2.3564,0;21.2185,5.2938,0;19.8222,7.4873,0;-.4337,1.2543,0;14.4443,6.1248,0;2.8971,-2.8744,0;4.8916,-1.2027,0;19.9499,4.4849,0;18.5524,6.6804,0;.8679,2.0135,0;14.5083,4.6264,0;.8677,-.9977,0;17.053,6.2365,0;6.8735,-.4782,0;17.7855,1.3033,0;2.2826,-.882,0;17.7867,3.0346,0;-1.5019,.9861,0;-2.4797,.7766,0;-2.0955,1.3703,0;.109,-1.7899,0;-.5578,-2.5351,0;.1482,-2.4959,0;17.5741,8.2689,0;17.3068,7.3053,0;17.9223,7.6535,0;13.3984,6.8997,0;13.0467,7.8358,0;12.7545,7.1919,0;15.2804,2.469,0;14.7458,3.3141,0;14.5905,2.6242,0;2.0985,2.5109,0;3.0985,2.5137,0;2.5971,3.0123,0;4.0908,-.9308,0;4.5908,-.0648,0;18.4668,4.1988,0;19.062,3.8171,0;8.491,-2.0976,0;8.3838,-1.1033,0;18.6747,-.9313,0;9.4853,-1.9903,0;9.378,-.996,0;17.4391,-1.132,0;17.3318,-.1378,0;11.4737,-1.7757,0;11.3665,-.7815,0;15.3434,-.3524,0;15.4507,-1.3466,0;12.3607,-.6742,0;12.468,-1.6684,0;14.4564,-1.4539,0;14.3491,-.4597,0;
Duplicates	CHEMBL5196787_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196787_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196787_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196787_s0_t1.sdf