CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193010_s0 (2535463)

Formula C₃₆H₃₁N₃O₂

MW 537.66

InChIKey QPJXUVIWFYJFKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.15

logP 6.105

PSA 43.86

MR 173.538

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.5085

PM7_Total_Energy_ev -5984.37558

PM7_Electronic_Energy_ev -67201.70833

PM7_Dipole_Debye 1.81872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.389

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 491.69

PM7_COSMO_Volue_cubic_ang 662.09

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 7.389

PM7_Energy_Gap_ev 7.219

PM7_Global_Hardness_ev 3.6095

PM7_Global_Softness_ev 0.2770466823659787

PM7_Chemical_Potential_ev -3.7795

PM7_Electronigativity_ev 3.7795

PM7_Back_Donation_Energy_ev -0.902375

PM7_Electrophilicity_ev 1.9787533245601885

OPENEYE_Name (2~{S},7~{S},9~{R},10~{R},11~{R})-1'-allyl-9-[(~{E})-cinnamyl]-11-phenyl-spiro[1,2-diazatricyclo[7.4.0.0^{2,7}]trideca-3,5,12-triene-10,3'-indoline]-2',8-dione

SMILES c1ccc(cc1)C=CCC23C(=O)C4C=CC=CN4N2C=CC(C35c6ccccc6N(C5=O)CC=C)c7ccccc7

Canonical_SMILES C=CCN1c2ccccc2[C@]2(C1=O)[C@H](C=CN1[C@@]2(C/C=C/c2ccccc2)C(=O)[C@H]2N1C=CC=C2)c1ccccc1

InChI 1/C36H31N3O2/c1-2-24-37-31-20-10-9-19-30(31)36(34(37)41)29(28-17-7-4-8-18-28)22-26-39-35(36,23-13-16-27-14-5-3-6-15-27)33(40)32-21-11-12-25-38(32)39/h2-22,25-26,29,32H,1,23-24H2

InChI_3D 1S/C36H31N3O2/c1-2-24-37-31-20-10-9-19-30(31)36(34(37)41)29(28-17-7-4-8-18-28)22-26-39-35(36,23-13-16-27-14-5-3-6-15-27)33(40)32-21-11-12-25-38(32)39/h2-22,25-26,29,32H,1,23-24H2/b16-13+/t29-,32+,35+,36+/m1/s1

AuxInfo 1/0/N:27,29,1,2,3,4,5,6,7,8,19,20,30,9,10,28,11,12,13,14,21,22,35,36,23,24,15,16,31,17,18,32,25,26,34,33,37,38,39,40,41/E:(5,6)(7,8)(14,15)(17,18)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;s19;d19;;d20;d22;;;;s15;d27;w28;s16s22;s21s25;s17s26s31;s25s33;s30s34;s29;s18s26s36;s23s32;s24s34s38;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s21;s22;s23;s24;s27;s27;s28;s29;s30;s31;s32;s35;s35;s36;s36;/rC:;4.5693,5.6074,0;-.8675,.4975,0;.8675,.4975,0;4.23,6.5481,0;3.9287,4.8395,0;-2.4563,7.8834,0;-2.1473,8.8345,0;-.8675,1.5027,0;.8675,1.5027,0;3.2401,6.7227,0;2.9388,5.014,0;-1.7872,7.1403,0;-1.1691,9.0424,0;0,2.0104,0;2.5894,5.9565,0;-.809,7.3482,0;-.5,8.2992,0;-3.8061,4.7423,0;-3.2183,3.9333,0;-3.3994,5.6559,0;.866,5.2604,0;-2.2238,4.0378,0;0,4.7604,0;-1.8171,6.5694,0;.809,7.3482,0;2.6701,9.8127,0;0,3.0104,0;1.6756,9.9173,0;-.866,3.5104,0;.866,6.2604,0;-2.4049,5.7604,0;0,6.7604,0;-.866,6.2604,0;-.866,4.5104,0;1.0878,9.1083,0;.5,8.2992,0;-1.8171,4.9514,0;-.866,5.2604,0;-2.1261,7.5205,0;1.7601,7.0392,0;0,-.5,0;5.0617,5.5206,0;-1.3001,.2469,0;1.3001,.2469,0;4.5519,6.9307,0;4.1004,4.3699,0;-2.9454,7.7795,0;-2.4818,9.206,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0704,7.193,0;2.6185,4.6301,0;-1.9417,6.6647,0;-1.0146,9.5179,0;-4.3034,4.6901,0;-3.4217,3.4765,0;-3.6933,6.0604,0;1.299,5.0104,0;-1.9299,3.6333,0;0,4.2604,0;2.964,10.2173,0;2.8735,9.356,0;.433,3.2604,0;1.4722,10.3741,0;-1.299,3.2604,0;1.037,6.7302,0;-2.6549,6.1934,0;-.366,4.5104,0;-1.366,4.5104,0;.6833,9.4022,0;1.4923,8.8144,0;

Duplicates CHEMBL5193010_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193010_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193010_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193010_s0.sdf

Formula	C₃₆H₃₁N₃O₂
MW	537.66
InChIKey	QPJXUVIWFYJFKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.15
logP	6.105
PSA	43.86
MR	173.538
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.5085
PM7_Total_Energy_ev	-5984.37558
PM7_Electronic_Energy_ev	-67201.70833
PM7_Dipole_Debye	1.81872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.389
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	491.69
PM7_COSMO_Volue_cubic_ang	662.09
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	7.389
PM7_Energy_Gap_ev	7.219
PM7_Global_Hardness_ev	3.6095
PM7_Global_Softness_ev	0.2770466823659787
PM7_Chemical_Potential_ev	-3.7795
PM7_Electronigativity_ev	3.7795
PM7_Back_Donation_Energy_ev	-0.902375
PM7_Electrophilicity_ev	1.9787533245601885
OPENEYE_Name	(2~{S},7~{S},9~{R},10~{R},11~{R})-1'-allyl-9-[(~{E})-cinnamyl]-11-phenyl-spiro[1,2-diazatricyclo[7.4.0.0^{2,7}]trideca-3,5,12-triene-10,3'-indoline]-2',8-dione
SMILES	c1ccc(cc1)C=CCC23C(=O)C4C=CC=CN4N2C=CC(C35c6ccccc6N(C5=O)CC=C)c7ccccc7
Canonical_SMILES	C=CCN1c2ccccc2[C@]2(C1=O)[C@H](C=CN1[C@@]2(C/C=C/c2ccccc2)C(=O)[C@H]2N1C=CC=C2)c1ccccc1
InChI	1/C36H31N3O2/c1-2-24-37-31-20-10-9-19-30(31)36(34(37)41)29(28-17-7-4-8-18-28)22-26-39-35(36,23-13-16-27-14-5-3-6-15-27)33(40)32-21-11-12-25-38(32)39/h2-22,25-26,29,32H,1,23-24H2
InChI_3D	1S/C36H31N3O2/c1-2-24-37-31-20-10-9-19-30(31)36(34(37)41)29(28-17-7-4-8-18-28)22-26-39-35(36,23-13-16-27-14-5-3-6-15-27)33(40)32-21-11-12-25-38(32)39/h2-22,25-26,29,32H,1,23-24H2/b16-13+/t29-,32+,35+,36+/m1/s1
AuxInfo	1/0/N:27,29,1,2,3,4,5,6,7,8,19,20,30,9,10,28,11,12,13,14,21,22,35,36,23,24,15,16,31,17,18,32,25,26,34,33,37,38,39,40,41/E:(5,6)(7,8)(14,15)(17,18)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;s19;d19;;d20;d22;;;;s15;d27;w28;s16s22;s21s25;s17s26s31;s25s33;s30s34;s29;s18s26s36;s23s32;s24s34s38;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s20;s21;s22;s23;s24;s27;s27;s28;s29;s30;s31;s32;s35;s35;s36;s36;/rC:;4.5693,5.6074,0;-.8675,.4975,0;.8675,.4975,0;4.23,6.5481,0;3.9287,4.8395,0;-2.4563,7.8834,0;-2.1473,8.8345,0;-.8675,1.5027,0;.8675,1.5027,0;3.2401,6.7227,0;2.9388,5.014,0;-1.7872,7.1403,0;-1.1691,9.0424,0;0,2.0104,0;2.5894,5.9565,0;-.809,7.3482,0;-.5,8.2992,0;-3.8061,4.7423,0;-3.2183,3.9333,0;-3.3994,5.6559,0;.866,5.2604,0;-2.2238,4.0378,0;0,4.7604,0;-1.8171,6.5694,0;.809,7.3482,0;2.6701,9.8127,0;0,3.0104,0;1.6756,9.9173,0;-.866,3.5104,0;.866,6.2604,0;-2.4049,5.7604,0;0,6.7604,0;-.866,6.2604,0;-.866,4.5104,0;1.0878,9.1083,0;.5,8.2992,0;-1.8171,4.9514,0;-.866,5.2604,0;-2.1261,7.5205,0;1.7601,7.0392,0;0,-.5,0;5.0617,5.5206,0;-1.3001,.2469,0;1.3001,.2469,0;4.5519,6.9307,0;4.1004,4.3699,0;-2.9454,7.7795,0;-2.4818,9.206,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0704,7.193,0;2.6185,4.6301,0;-1.9417,6.6647,0;-1.0146,9.5179,0;-4.3034,4.6901,0;-3.4217,3.4765,0;-3.6933,6.0604,0;1.299,5.0104,0;-1.9299,3.6333,0;0,4.2604,0;2.964,10.2173,0;2.8735,9.356,0;.433,3.2604,0;1.4722,10.3741,0;-1.299,3.2604,0;1.037,6.7302,0;-2.6549,6.1934,0;-.366,4.5104,0;-1.366,4.5104,0;.6833,9.4022,0;1.4923,8.8144,0;
Duplicates	CHEMBL5193010_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193010_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193010_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193010_s0.sdf