CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193630_p7 (2536142)

Formula C₃₈H₄₈ClFN₈O₃

MW 719.3

InChIKey WTSOIGREFPINNR-XPVLLOMHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 99

Number_Heavy_Atoms 51

Number_Rings 8

Number_Bonds 106

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.86

logP 5.7614

PSA 105.35

MR 213.98

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 294.06474

PM7_Total_Energy_ev -8406.93815

PM7_Electronic_Energy_ev -92835.12241

PM7_Dipole_Debye 33.79284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.449

PM7_LUMO_Energy_ev -5.265

PM7_COSMO_Area_square_ang 700.82

PM7_COSMO_Volue_cubic_ang 853.6

PM7_Electron_Affinity_ev 5.265

PM7_Ionization_Energy_ev 11.449

PM7_Energy_Gap_ev 6.184

PM7_Global_Hardness_ev 3.092

PM7_Global_Softness_ev 0.32341526520051744

PM7_Chemical_Potential_ev -8.357

PM7_Electronigativity_ev 8.357

PM7_Back_Donation_Energy_ev -0.773

PM7_Electrophilicity_ev 11.293571959896507

OPENEYE_Name (~{E})-1-[7-[6-chloro-2-(1-ethylpiperidin-1-ium-4-yl)oxy-8-fluoro-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-morpholin-4-ium-4-yl-but-2-en-1-one

SMILES c1cc2c(cn[nH]2)c(c1C)c3c(c4c(cc3Cl)c(nc(n4)OC5CC[NH+](CC5)CC)N6CCC7(CC6)CN(C7)C(=O)C=CC[NH+]8CCOCC8)F

Canonical_SMILES CC[N@@H+]1CC[C@H](CC1)Oc1nc(N2CC[C@]3(CC2)CN(C3)C(=O)/C=C/C[NH+]2CCOCC2)c2c(n1)c(F)c(c(c2)Cl)c1c(C)ccc2c1cn[nH]2

InChI 1/C38H46ClFN8O3/c1-3-45-13-8-26(9-14-45)51-37-42-35-27(21-29(39)33(34(35)40)32-25(2)6-7-30-28(32)22-41-44-30)36(43-37)47-15-10-38(11-16-47)23-48(24-38)31(49)5-4-12-46-17-19-50-20-18-46/h4-7,21-22,26H,3,8-20,23-24H2,1-2H3,(H,41,44)/p+2/fC38H48ClFN8O3/h44-46H/q+2

InChI_3D 1S/C38H46ClFN8O3/c1-3-45-13-8-26(9-14-45)51-37-42-35-27(21-29(39)33(34(35)40)32-25(2)6-7-30-28(32)22-41-44-30)36(43-37)47-15-10-38(11-16-47)23-48(24-38)31(49)5-4-12-46-17-19-50-20-18-46/h4-7,21-22,26H,3,8-20,23-24H2,1-2H3,(H,41,44)/p+2/b5-4+

AuxInfo 1/1/N:36,35,38,17,16,1,2,19,20,21,22,37,23,24,25,26,27,28,31,32,3,4,29,30,9,33,5,6,13,11,18,7,8,12,10,14,15,34,51,50,39,40,41,42,46,45,43,44,47,48,49/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(23,24)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;w16;s16;;;;;s19;s20;s21;s22;;;;;s27;s28;s19s20;s21s22s29s30;s9;;s17;s36;d4;s10d15;d14s15;s11s39;s14s25s26;s18s29s30;s27s28s37;s23s24s38;d18;s31s32;s15s33;s12;s13;s1;s2;s3;s4;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s42;s45;s46;/rC:-3.2543,1.8702,0;-3.2637,2.8758,0;.8679,-.4977,0;-.7715,3.5526,0;1.7371,0,0;-1.5177,2.8762,0;-1.5181,1.8761,0;0,1.0056,0;-2.3815,1.3704,0;1.7358,1.0056,0;-2.3916,3.3767,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4735,1.0079,0;3.4624,-7.1834,0;3.4608,-8.1834,0;2.5971,-6.6821,0;3.9929,4.1965,0;5.3234,3.0829,0;1.7354,-3.7588,0;3.473,-3.7614,0;4.638,4.9673,0;5.9685,3.8538,0;1.7369,-2.7532,0;3.4745,-2.7558,0;6.8256,-9.7333,0;5.1949,-10.3259,0;1.8886,-4.9701,0;3.3107,-4.9722,0;7.1689,-10.6781,0;5.5382,-11.2706,0;4.3388,3.2582,0;2.6007,-4.26,0;-2.3766,.3704,0;5.6202,7.5499,0;4.3261,-8.6847,0;5.6234,6.5499,0;-1.1844,4.4713,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1855,4.3624,0;2.6037,-2.2489,0;2.5986,-5.6821,0;5.8403,-9.562,0;5.6291,4.7999,0;1.7303,-7.1808,0;6.5269,-11.4515,0;4.3394,1.5082,0;.8679,2.5135,0;-.8653,-.5013,0;-3.6857,1.6174,0;-3.6976,3.1243,0;.8677,-.9977,0;-.2821,3.4503,0;3.8957,-6.9341,0;3.0275,-8.4327,0;3.5607,3.9451,0;3.6706,4.5788,0;5.7565,2.8331,0;5.1521,2.6132,0;1.5638,-4.2284,0;1.2432,-3.6713,0;3.9656,-3.6758,0;3.6425,-4.2318,0;4.2042,5.2159,0;4.8066,5.438,0;6.4022,4.1026,0;6.2897,3.4705,0;1.2445,-2.8401,0;1.5651,-2.2837,0;3.6469,-2.2864,0;3.9667,-2.8437,0;6.8249,-9.2333,0;7.3179,-9.6463,0;4.7615,-10.5752,0;4.8744,-9.942,0;1.5346,-5.3232,0;1.5356,-4.6161,0;3.6649,-4.6192,0;3.6637,-5.3264,0;7.6015,-10.4275,0;7.4915,-11.06,0;5.5359,-11.7706,0;5.0455,-11.3562,0;3.8466,3.1702,0;-1.8766,.3728,0;-2.8766,.3679,0;-2.3742,-.1296,0;5.1202,7.5482,0;6.1202,7.5515,0;5.6186,8.0499,0;4.5768,-8.2521,0;4.0755,-9.1173,0;6.1234,6.5515,0;5.1234,6.5482,0;-2.5213,4.7328,0;6.0111,-9.0921,0;6.1216,4.8864,0;

Duplicates CHEMBL5193630_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193630_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193630_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193630_p7.sdf

Formula	C₃₈H₄₈ClFN₈O₃
MW	719.3
InChIKey	WTSOIGREFPINNR-XPVLLOMHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	99
Number_Heavy_Atoms	51
Number_Rings	8
Number_Bonds	106
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.86
logP	5.7614
PSA	105.35
MR	213.98
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	294.06474
PM7_Total_Energy_ev	-8406.93815
PM7_Electronic_Energy_ev	-92835.12241
PM7_Dipole_Debye	33.79284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.449
PM7_LUMO_Energy_ev	-5.265
PM7_COSMO_Area_square_ang	700.82
PM7_COSMO_Volue_cubic_ang	853.6
PM7_Electron_Affinity_ev	5.265
PM7_Ionization_Energy_ev	11.449
PM7_Energy_Gap_ev	6.184
PM7_Global_Hardness_ev	3.092
PM7_Global_Softness_ev	0.32341526520051744
PM7_Chemical_Potential_ev	-8.357
PM7_Electronigativity_ev	8.357
PM7_Back_Donation_Energy_ev	-0.773
PM7_Electrophilicity_ev	11.293571959896507
OPENEYE_Name	(~{E})-1-[7-[6-chloro-2-(1-ethylpiperidin-1-ium-4-yl)oxy-8-fluoro-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-4-morpholin-4-ium-4-yl-but-2-en-1-one
SMILES	c1cc2c(cn[nH]2)c(c1C)c3c(c4c(cc3Cl)c(nc(n4)OC5CC[NH+](CC5)CC)N6CCC7(CC6)CN(C7)C(=O)C=CC[NH+]8CCOCC8)F
Canonical_SMILES	CC[N@@H+]1CC[C@H](CC1)Oc1nc(N2CC[C@]3(CC2)CN(C3)C(=O)/C=C/C[NH+]2CCOCC2)c2c(n1)c(F)c(c(c2)Cl)c1c(C)ccc2c1cn[nH]2
InChI	1/C38H46ClFN8O3/c1-3-45-13-8-26(9-14-45)51-37-42-35-27(21-29(39)33(34(35)40)32-25(2)6-7-30-28(32)22-41-44-30)36(43-37)47-15-10-38(11-16-47)23-48(24-38)31(49)5-4-12-46-17-19-50-20-18-46/h4-7,21-22,26H,3,8-20,23-24H2,1-2H3,(H,41,44)/p+2/fC38H48ClFN8O3/h44-46H/q+2
InChI_3D	1S/C38H46ClFN8O3/c1-3-45-13-8-26(9-14-45)51-37-42-35-27(21-29(39)33(34(35)40)32-25(2)6-7-30-28(32)22-41-44-30)36(43-37)47-15-10-38(11-16-47)23-48(24-38)31(49)5-4-12-46-17-19-50-20-18-46/h4-7,21-22,26H,3,8-20,23-24H2,1-2H3,(H,41,44)/p+2/b5-4+
AuxInfo	1/1/N:36,35,38,17,16,1,2,19,20,21,22,37,23,24,25,26,27,28,31,32,3,4,29,30,9,33,5,6,13,11,18,7,8,12,10,14,15,34,51,50,39,40,41,42,46,45,43,44,47,48,49/E:(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(23,24)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+OOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;w16;s16;;;;;s19;s20;s21;s22;;;;;s27;s28;s19s20;s21s22s29s30;s9;;s17;s36;d4;s10d15;d14s15;s11s39;s14s25s26;s18s29s30;s27s28s37;s23s24s38;d18;s31s32;s15s33;s12;s13;s1;s2;s3;s4;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s42;s45;s46;/rC:-3.2543,1.8702,0;-3.2637,2.8758,0;.8679,-.4977,0;-.7715,3.5526,0;1.7371,0,0;-1.5177,2.8762,0;-1.5181,1.8761,0;0,1.0056,0;-2.3815,1.3704,0;1.7358,1.0056,0;-2.3916,3.3767,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4735,1.0079,0;3.4624,-7.1834,0;3.4608,-8.1834,0;2.5971,-6.6821,0;3.9929,4.1965,0;5.3234,3.0829,0;1.7354,-3.7588,0;3.473,-3.7614,0;4.638,4.9673,0;5.9685,3.8538,0;1.7369,-2.7532,0;3.4745,-2.7558,0;6.8256,-9.7333,0;5.1949,-10.3259,0;1.8886,-4.9701,0;3.3107,-4.9722,0;7.1689,-10.6781,0;5.5382,-11.2706,0;4.3388,3.2582,0;2.6007,-4.26,0;-2.3766,.3704,0;5.6202,7.5499,0;4.3261,-8.6847,0;5.6234,6.5499,0;-1.1844,4.4713,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1855,4.3624,0;2.6037,-2.2489,0;2.5986,-5.6821,0;5.8403,-9.562,0;5.6291,4.7999,0;1.7303,-7.1808,0;6.5269,-11.4515,0;4.3394,1.5082,0;.8679,2.5135,0;-.8653,-.5013,0;-3.6857,1.6174,0;-3.6976,3.1243,0;.8677,-.9977,0;-.2821,3.4503,0;3.8957,-6.9341,0;3.0275,-8.4327,0;3.5607,3.9451,0;3.6706,4.5788,0;5.7565,2.8331,0;5.1521,2.6132,0;1.5638,-4.2284,0;1.2432,-3.6713,0;3.9656,-3.6758,0;3.6425,-4.2318,0;4.2042,5.2159,0;4.8066,5.438,0;6.4022,4.1026,0;6.2897,3.4705,0;1.2445,-2.8401,0;1.5651,-2.2837,0;3.6469,-2.2864,0;3.9667,-2.8437,0;6.8249,-9.2333,0;7.3179,-9.6463,0;4.7615,-10.5752,0;4.8744,-9.942,0;1.5346,-5.3232,0;1.5356,-4.6161,0;3.6649,-4.6192,0;3.6637,-5.3264,0;7.6015,-10.4275,0;7.4915,-11.06,0;5.5359,-11.7706,0;5.0455,-11.3562,0;3.8466,3.1702,0;-1.8766,.3728,0;-2.8766,.3679,0;-2.3742,-.1296,0;5.1202,7.5482,0;6.1202,7.5515,0;5.6186,8.0499,0;4.5768,-8.2521,0;4.0755,-9.1173,0;6.1234,6.5515,0;5.1234,6.5482,0;-2.5213,4.7328,0;6.0111,-9.0921,0;6.1216,4.8864,0;
Duplicates	CHEMBL5193630_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193630_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193630_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193630_p7.sdf