CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101456_t1 (1535)

Formula C₃₈H₄₆N₄O₃

MW 606.81

InChIKey WNGCELFMMBWJKZ-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 45

Number_Rings 9

Number_Bonds 99

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.13

logP 6.608

PSA 85.46

MR 179.015

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.02236

PM7_Total_Energy_ev -6919.54539

PM7_Electronic_Energy_ev -85640.14326

PM7_Dipole_Debye 5.12224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.39

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 527.26

PM7_COSMO_Volue_cubic_ang 737.24

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.39

PM7_Energy_Gap_ev 7.432

PM7_Global_Hardness_ev 3.716

PM7_Global_Softness_ev 0.2691065662002153

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -0.929

PM7_Electrophilicity_ev 2.9394881593110873

OPENEYE_Name (1~{Z})-1-[1,5-bis(1-adamantylmethyl)-2,4-dioxo-8,9-dihydro-1,5-benzodiazepin-3-ylidene]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)N=c2c(=O)n(c3c(n(c2=O)CC45CC6CC(C4)CC(C6)C5)C=CCC3)CC78CC9CC(C7)CC(C9)C8

Canonical_SMILES O=C(/N=c/1c(=O)n(C[C@]23C[C@H]4C[C@@H](C3)C[C@@H](C2)C4)c2c(n(c1=O)C[C@]13C[C@H]4C[C@@H](C3)C[C@@H](C1)C4)CCC=C2)Nc1ccccc1

InChI 1/C38H46N4O3/c43-34-33(40-36(45)39-30-6-2-1-3-7-30)35(44)42(23-38-19-27-13-28(20-38)15-29(14-27)21-38)32-9-5-4-8-31(32)41(34)22-37-16-24-10-25(17-37)12-26(11-24)18-37/h1-4,6-8,24-29H,5,9-23H2,(H,39,45)/f/h39H

InChI_3D 1S/C38H46N4O3/c43-34-33(40-36(45)39-30-6-2-1-3-7-30)35(44)42(23-38-19-27-13-28(20-38)15-29(14-27)21-38)32-9-5-4-8-31(32)41(34)22-37-16-24-10-25(17-37)12-26(11-24)18-37/h1-4,6-8,24-29H,5,9-23H2,(H,39,45)/b40-33+/t24-,25+,26-,27-,28+,29-,37-,38-

AuxInfo 1/1/N:1,4,5,3,2,8,9,7,6,19,20,21,16,17,18,25,26,27,22,23,24,38,37,32,33,34,29,30,31,12,11,10,28,14,13,15,36,35,41,42,40,39,44,43,45/E:(2,3)(6,7)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(24,25,26)(27,28,29)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1;s2;d3;s4;d5;s6;s7d10;d8s9;;;;;;;;;;;;;;;;s13s14;s16s17s22;s16s18s23;s17s18s24;s19s20s25;s19s21s26;s20s21s27;s22s23s24;s25s26s27;s35;s36;s10s13s37;s11s14s38;s12s15;s15w28;d13;d14;d15;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;s31;s32;s33;s34;s37;s37;s38;s38;s41;/rC:-4.7577,-3.4696,0;3.9596,.4979,0;3.9567,-.5076,0;-5.2596,-2.6047,0;-3.7577,-3.4733,0;3.0895,1.006,0;3.0837,-1.0052,0;-4.7564,-1.7345,0;-3.2545,-2.6031,0;2.222,.5029,0;2.2192,-.5026,0;-3.7513,-1.7293,0;.4384,.9159,0;.436,-.9143,0;-2.2506,-.8644,0;4.2641,5.7096,0;2.2677,6.2156,0;2.4009,5.516,0;.7059,-5.7532,0;2.7224,-5.3344,0;2.2964,-4.7637,0;2.9419,4.5262,0;3.0485,3.9574,0;1.1603,4.4146,0;1.3768,-4.1104,0;1.0321,-3.6457,0;2.93,-3.2304,0;;3.1633,5.6305,0;3.2537,4.9937,0;1.3839,5.4732,0;1.661,-5.2003,0;1.3011,-4.6673,0;3.1921,-4.2801,0;2.0479,3.8213,0;1.8722,-3.0854,0;1.8228,2.8469,0;1.6481,-2.1108,0;1.429,1.1418,0;1.4241,-1.1362,0;-3.2506,-.8637,0;-1.75,.0013,0;-.1859,1.6971,0;-.1876,-1.696,0;-1.7513,-1.7308,0;-5.008,-3.9025,0;4.1326,.967,0;4.4517,.4093,0;4.3887,-.7594,0;-5.7596,-2.605,0;-3.5086,-3.9068,0;2.7682,1.3891,0;3.4119,1.3882,0;3.0816,-1.5052,0;-5.0074,-1.3021,0;-2.7545,-2.605,0;4.3976,6.1915,0;4.6732,5.4223,0;1.9102,6.5652,0;2.5807,6.6055,0;2.2208,5.9824,0;2.785,5.8361,0;.7967,-6.2449,0;.2122,-5.6738,0;3.1968,-5.4923,0;2.6115,-5.822,0;2.6625,-5.1043,0;2.0912,-5.2196,0;3.4398,4.5714,0;3.127,4.0617,0;3.5467,3.9149,0;3.061,3.4576,0;.9373,3.9671,0;.6881,4.5791,0;.9489,-4.369,0;1.0071,-3.7738,0;.5655,-3.8254,0;.8021,-3.2017,0;2.9346,-2.7304,0;3.4265,-3.1717,0;3.2887,6.1145,0;3.6733,4.7218,0;.9551,5.7303,0;1.7601,-5.6904,0;.8048,-4.6065,0;3.6902,-4.3237,0;2.31,2.7344,0;1.3357,2.9594,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-3.5003,-.4305,0;

Duplicates CHEMBL101456_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t1.sdf

Formula	C₃₈H₄₆N₄O₃
MW	606.81
InChIKey	WNGCELFMMBWJKZ-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	45
Number_Rings	9
Number_Bonds	99
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.13
logP	6.608
PSA	85.46
MR	179.015
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.02236
PM7_Total_Energy_ev	-6919.54539
PM7_Electronic_Energy_ev	-85640.14326
PM7_Dipole_Debye	5.12224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.39
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	527.26
PM7_COSMO_Volue_cubic_ang	737.24
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.39
PM7_Energy_Gap_ev	7.432
PM7_Global_Hardness_ev	3.716
PM7_Global_Softness_ev	0.2691065662002153
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-0.929
PM7_Electrophilicity_ev	2.9394881593110873
OPENEYE_Name	(1~{Z})-1-[1,5-bis(1-adamantylmethyl)-2,4-dioxo-8,9-dihydro-1,5-benzodiazepin-3-ylidene]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)N=c2c(=O)n(c3c(n(c2=O)CC45CC6CC(C4)CC(C6)C5)C=CCC3)CC78CC9CC(C7)CC(C9)C8
Canonical_SMILES	O=C(/N=c/1c(=O)n(C[C@]23C[C@H]4C[C@@H](C3)C[C@@H](C2)C4)c2c(n(c1=O)C[C@]13C[C@H]4C[C@@H](C3)C[C@@H](C1)C4)CCC=C2)Nc1ccccc1
InChI	1/C38H46N4O3/c43-34-33(40-36(45)39-30-6-2-1-3-7-30)35(44)42(23-38-19-27-13-28(20-38)15-29(14-27)21-38)32-9-5-4-8-31(32)41(34)22-37-16-24-10-25(17-37)12-26(11-24)18-37/h1-4,6-8,24-29H,5,9-23H2,(H,39,45)/f/h39H
InChI_3D	1S/C38H46N4O3/c43-34-33(40-36(45)39-30-6-2-1-3-7-30)35(44)42(23-38-19-27-13-28(20-38)15-29(14-27)21-38)32-9-5-4-8-31(32)41(34)22-37-16-24-10-25(17-37)12-26(11-24)18-37/h1-4,6-8,24-29H,5,9-23H2,(H,39,45)/b40-33+/t24-,25+,26-,27-,28+,29-,37-,38-
AuxInfo	1/1/N:1,4,5,3,2,8,9,7,6,19,20,21,16,17,18,25,26,27,22,23,24,38,37,32,33,34,29,30,31,12,11,10,28,14,13,15,36,35,41,42,40,39,44,43,45/E:(2,3)(6,7)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(24,25,26)(27,28,29)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1;s2;d3;s4;d5;s6;s7d10;d8s9;;;;;;;;;;;;;;;;s13s14;s16s17s22;s16s18s23;s17s18s24;s19s20s25;s19s21s26;s20s21s27;s22s23s24;s25s26s27;s35;s36;s10s13s37;s11s14s38;s12s15;s15w28;d13;d14;d15;s1;s2;s2;s3;s4;s5;s6;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s30;s31;s32;s33;s34;s37;s37;s38;s38;s41;/rC:-4.7577,-3.4696,0;3.9596,.4979,0;3.9567,-.5076,0;-5.2596,-2.6047,0;-3.7577,-3.4733,0;3.0895,1.006,0;3.0837,-1.0052,0;-4.7564,-1.7345,0;-3.2545,-2.6031,0;2.222,.5029,0;2.2192,-.5026,0;-3.7513,-1.7293,0;.4384,.9159,0;.436,-.9143,0;-2.2506,-.8644,0;4.2641,5.7096,0;2.2677,6.2156,0;2.4009,5.516,0;.7059,-5.7532,0;2.7224,-5.3344,0;2.2964,-4.7637,0;2.9419,4.5262,0;3.0485,3.9574,0;1.1603,4.4146,0;1.3768,-4.1104,0;1.0321,-3.6457,0;2.93,-3.2304,0;;3.1633,5.6305,0;3.2537,4.9937,0;1.3839,5.4732,0;1.661,-5.2003,0;1.3011,-4.6673,0;3.1921,-4.2801,0;2.0479,3.8213,0;1.8722,-3.0854,0;1.8228,2.8469,0;1.6481,-2.1108,0;1.429,1.1418,0;1.4241,-1.1362,0;-3.2506,-.8637,0;-1.75,.0013,0;-.1859,1.6971,0;-.1876,-1.696,0;-1.7513,-1.7308,0;-5.008,-3.9025,0;4.1326,.967,0;4.4517,.4093,0;4.3887,-.7594,0;-5.7596,-2.605,0;-3.5086,-3.9068,0;2.7682,1.3891,0;3.4119,1.3882,0;3.0816,-1.5052,0;-5.0074,-1.3021,0;-2.7545,-2.605,0;4.3976,6.1915,0;4.6732,5.4223,0;1.9102,6.5652,0;2.5807,6.6055,0;2.2208,5.9824,0;2.785,5.8361,0;.7967,-6.2449,0;.2122,-5.6738,0;3.1968,-5.4923,0;2.6115,-5.822,0;2.6625,-5.1043,0;2.0912,-5.2196,0;3.4398,4.5714,0;3.127,4.0617,0;3.5467,3.9149,0;3.061,3.4576,0;.9373,3.9671,0;.6881,4.5791,0;.9489,-4.369,0;1.0071,-3.7738,0;.5655,-3.8254,0;.8021,-3.2017,0;2.9346,-2.7304,0;3.4265,-3.1717,0;3.2887,6.1145,0;3.6733,4.7218,0;.9551,5.7303,0;1.7601,-5.6904,0;.8048,-4.6065,0;3.6902,-4.3237,0;2.31,2.7344,0;1.3357,2.9594,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-3.5003,-.4305,0;
Duplicates	CHEMBL101456_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t1.sdf