CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192399_t1 (2534773)

Formula C₃₇H₅₈N₄O₂

MW 590.89

InChIKey LBULGDROAMUXQR-GMRNXOJDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 107

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.28

logP 8.341

PSA 79.04

MR 175.604

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.32571

PM7_Total_Energy_ev -6663.7968

PM7_Electronic_Energy_ev -83859.82321

PM7_Dipole_Debye 0.98417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev 0.914

PM7_COSMO_Area_square_ang 560.93

PM7_COSMO_Volue_cubic_ang 778.81

PM7_Electron_Affinity_ev -0.914

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 10.131

PM7_Global_Hardness_ev 5.0655

PM7_Global_Softness_ev 0.19741387819563716

PM7_Chemical_Potential_ev -4.1515

PM7_Electronigativity_ev 4.1515

PM7_Back_Donation_Energy_ev -1.266375

PM7_Electrophilicity_ev 1.7012093820945613

OPENEYE_Name 1-[(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4(8),5-dien-17-yl]-3-(tetrahydropyran-4-ylmethyl)urea

SMILES c1c2c([nH]n1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)NCC7CCOCC7)C)C)(C)C

Canonical_SMILES O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)[nH]nc1)C(=C)C)NCC1CCOCC1

InChI 1/C37H58N4O2/c1-23(2)26-10-15-37(40-32(42)38-21-24-12-18-43-19-13-24)17-16-35(6)27(30(26)37)8-9-29-34(5)20-25-22-39-41-31(25)33(3,4)28(34)11-14-36(29,35)7/h22,24,26-30H,1,8-21H2,2-7H3,(H,39,41)(H2,38,40,42)/f/h38,40-41H

InChI_3D 1S/C37H58N4O2/c1-23(2)26-10-15-37(40-32(42)38-21-24-12-18-43-19-13-24)17-16-35(6)27(30(26)37)8-9-29-34(5)20-25-22-39-41-31(25)33(3,4)28(34)11-14-36(29,35)7/h22,24,26-30H,1,8-21H2,2-7H3,(H,39,41)(H2,38,40,42)/t26-,27+,28-,29+,30+,34-,35+,36+,37-/m0/s1

AuxInfo 1/1/N:4,31,32,33,34,35,36,9,10,8,11,16,17,12,14,13,15,18,19,7,37,1,5,25,2,20,21,22,23,24,3,6,26,27,28,29,30,41,39,40,38,42,43/E:(3,4)(12,13)(18,19)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;;s2;;;s9;;s11;;s8;s13;;;s16;s17;s5s8;s9;s11;s10;s20s21;s16s17;s3s22;s7s22s23;s13s21;s12s23s28;s14s15s24;s5;s26;s26;s27;s28;s29;s25;s3;d1s38;s6s30;s6s37;d6;s18s19;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s40;s41;/rC:4.4631,-11.2609,0;4.706,-10.2908,0;5.7036,-10.222,0;-.1929,-4.3436,0;.3655,-5.1732,0;2.7506,-1.9356,0;4.1476,-9.4612,0;1.1905,-4.1194,0;2.4724,-6.9725,0;3.0308,-7.8021,0;6.0237,-7.5957,0;5.4653,-6.7661,0;4.3485,-5.107,0;2.0739,-3.6508,0;3.7901,-4.2774,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3631,-5.1044,0;2.9117,-6.0741,0;5.5845,-8.4941,0;4.0285,-7.7333,0;2.3533,-5.2446,0;;6.1429,-9.3236,0;4.5868,-8.5629,0;3.9093,-6.0053,0;4.4677,-6.8349,0;2.7925,-4.3462,0;-.0737,-6.0716,0;7.5577,-10.3536,0;7.4029,-8.1092,0;5.1452,-9.3924,0;3.3509,-5.1758,0;5.0261,-7.6645,0;1.1236,-1.3417,0;6.0773,-11.1496,0;5.3107,-11.7916,0;3.3926,-2.7023,0;1.7656,-2.1083,0;3.0935,-.9963,0;0,2.0104,0;3.9994,-11.4477,0;-.6917,-4.378,0;.0267,-3.8945,0;3.7434,-9.167,0;3.7876,-9.8082,0;1.0036,-3.6557,0;.7097,-4.2568,0;2.0682,-6.6782,0;2.1124,-7.3195,0;2.5739,-8.005,0;3.1513,-8.2873,0;6.4279,-7.89,0;6.3837,-7.2487,0;5.9223,-6.5632,0;5.3448,-6.2809,0;4.7528,-5.4013,0;4.7085,-4.76,0;2.4572,-3.3298,0;1.7947,-3.236,0;4.2471,-4.0745,0;3.6696,-3.7921,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.3452,-5.6041,0;3.1909,-6.4889,0;5.0857,-8.5285,0;3.7493,-7.3185,0;2.0879,-5.6683,0;-.321,-.3833,0;.3755,-6.2912,0;-.5229,-5.852,0;-.2933,-6.5208,0;7.2634,-10.7579,0;7.8519,-9.9494,0;7.9619,-10.6479,0;7.7499,-8.4692,0;7.0559,-7.7492,0;7.7629,-7.7622,0;4.7305,-9.6716,0;5.56,-9.1132,0;5.4244,-9.8072,0;3.7657,-4.8966,0;2.9361,-5.455,0;3.0717,-4.761,0;4.6113,-7.9437,0;5.4409,-7.3853,0;5.3053,-8.0793,0;1.5069,-1.0206,0;.7402,-1.6627,0;6.5624,-11.271,0;3.8851,-2.616,0;1.5942,-2.578,0;

Duplicates CHEMBL5192399_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192399_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192399_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192399_t1.sdf

Formula	C₃₇H₅₈N₄O₂
MW	590.89
InChIKey	LBULGDROAMUXQR-GMRNXOJDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	107
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.28
logP	8.341
PSA	79.04
MR	175.604
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.32571
PM7_Total_Energy_ev	-6663.7968
PM7_Electronic_Energy_ev	-83859.82321
PM7_Dipole_Debye	0.98417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	0.914
PM7_COSMO_Area_square_ang	560.93
PM7_COSMO_Volue_cubic_ang	778.81
PM7_Electron_Affinity_ev	-0.914
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	10.131
PM7_Global_Hardness_ev	5.0655
PM7_Global_Softness_ev	0.19741387819563716
PM7_Chemical_Potential_ev	-4.1515
PM7_Electronigativity_ev	4.1515
PM7_Back_Donation_Energy_ev	-1.266375
PM7_Electrophilicity_ev	1.7012093820945613
OPENEYE_Name	1-[(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4(8),5-dien-17-yl]-3-(tetrahydropyran-4-ylmethyl)urea
SMILES	c1c2c([nH]n1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)NCC7CCOCC7)C)C)(C)C
Canonical_SMILES	O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)[nH]nc1)C(=C)C)NCC1CCOCC1
InChI	1/C37H58N4O2/c1-23(2)26-10-15-37(40-32(42)38-21-24-12-18-43-19-13-24)17-16-35(6)27(30(26)37)8-9-29-34(5)20-25-22-39-41-31(25)33(3,4)28(34)11-14-36(29,35)7/h22,24,26-30H,1,8-21H2,2-7H3,(H,39,41)(H2,38,40,42)/f/h38,40-41H
InChI_3D	1S/C37H58N4O2/c1-23(2)26-10-15-37(40-32(42)38-21-24-12-18-43-19-13-24)17-16-35(6)27(30(26)37)8-9-29-34(5)20-25-22-39-41-31(25)33(3,4)28(34)11-14-36(29,35)7/h22,24,26-30H,1,8-21H2,2-7H3,(H,39,41)(H2,38,40,42)/t26-,27+,28-,29+,30+,34-,35+,36+,37-/m0/s1
AuxInfo	1/1/N:4,31,32,33,34,35,36,9,10,8,11,16,17,12,14,13,15,18,19,7,37,1,5,25,2,20,21,22,23,24,3,6,26,27,28,29,30,41,39,40,38,42,43/E:(3,4)(12,13)(18,19)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;;d4;;s2;;;s9;;s11;;s8;s13;;;s16;s17;s5s8;s9;s11;s10;s20s21;s16s17;s3s22;s7s22s23;s13s21;s12s23s28;s14s15s24;s5;s26;s26;s27;s28;s29;s25;s3;d1s38;s6s30;s6s37;d6;s18s19;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s40;s41;/rC:4.4631,-11.2609,0;4.706,-10.2908,0;5.7036,-10.222,0;-.1929,-4.3436,0;.3655,-5.1732,0;2.7506,-1.9356,0;4.1476,-9.4612,0;1.1905,-4.1194,0;2.4724,-6.9725,0;3.0308,-7.8021,0;6.0237,-7.5957,0;5.4653,-6.7661,0;4.3485,-5.107,0;2.0739,-3.6508,0;3.7901,-4.2774,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.3631,-5.1044,0;2.9117,-6.0741,0;5.5845,-8.4941,0;4.0285,-7.7333,0;2.3533,-5.2446,0;;6.1429,-9.3236,0;4.5868,-8.5629,0;3.9093,-6.0053,0;4.4677,-6.8349,0;2.7925,-4.3462,0;-.0737,-6.0716,0;7.5577,-10.3536,0;7.4029,-8.1092,0;5.1452,-9.3924,0;3.3509,-5.1758,0;5.0261,-7.6645,0;1.1236,-1.3417,0;6.0773,-11.1496,0;5.3107,-11.7916,0;3.3926,-2.7023,0;1.7656,-2.1083,0;3.0935,-.9963,0;0,2.0104,0;3.9994,-11.4477,0;-.6917,-4.378,0;.0267,-3.8945,0;3.7434,-9.167,0;3.7876,-9.8082,0;1.0036,-3.6557,0;.7097,-4.2568,0;2.0682,-6.6782,0;2.1124,-7.3195,0;2.5739,-8.005,0;3.1513,-8.2873,0;6.4279,-7.89,0;6.3837,-7.2487,0;5.9223,-6.5632,0;5.3448,-6.2809,0;4.7528,-5.4013,0;4.7085,-4.76,0;2.4572,-3.3298,0;1.7947,-3.236,0;4.2471,-4.0745,0;3.6696,-3.7921,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.3452,-5.6041,0;3.1909,-6.4889,0;5.0857,-8.5285,0;3.7493,-7.3185,0;2.0879,-5.6683,0;-.321,-.3833,0;.3755,-6.2912,0;-.5229,-5.852,0;-.2933,-6.5208,0;7.2634,-10.7579,0;7.8519,-9.9494,0;7.9619,-10.6479,0;7.7499,-8.4692,0;7.0559,-7.7492,0;7.7629,-7.7622,0;4.7305,-9.6716,0;5.56,-9.1132,0;5.4244,-9.8072,0;3.7657,-4.8966,0;2.9361,-5.455,0;3.0717,-4.761,0;4.6113,-7.9437,0;5.4409,-7.3853,0;5.3053,-8.0793,0;1.5069,-1.0206,0;.7402,-1.6627,0;6.5624,-11.271,0;3.8851,-2.616,0;1.5942,-2.578,0;
Duplicates	CHEMBL5192399_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192399_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192399_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192399_t1.sdf