CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101456_t0 (1534)

Formula C₃₈H₄₆N₄O₃

MW 606.81

InChIKey XMCKTOVBVXXRAS-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 45

Number_Rings 9

Number_Bonds 99

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.67

logP 7.5832

PSA 81.75

MR 183.779

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.19032

PM7_Total_Energy_ev -6920.73318

PM7_Electronic_Energy_ev -86416.03387

PM7_Dipole_Debye 7.70813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 520.99

PM7_COSMO_Volue_cubic_ang 739.91

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.610970414381475

OPENEYE_Name 1-[1,5-bis(1-adamantylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)NC2C(=O)N(c3ccccc3N(C2=O)CC45CC6CC(C4)CC(C6)C5)CC78CC9CC(C7)CC(C9)C8

Canonical_SMILES O=C(N[C@@H]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)cccc2)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/h1-9,24-29,33H,10-23H2,(H2,39,40,45)/f/h39-40H

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/h1-9,24-29,33H,10-23H2,(H2,39,40,45)/t24-,25+,26-,27-,28+,29-,37-,38-

AuxInfo 1/1/N:1,4,5,2,3,8,9,6,7,16,17,18,19,20,21,22,23,24,25,26,27,37,38,29,30,31,32,33,34,12,10,11,28,13,14,15,35,36,41,42,39,40,43,44,45/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13,14,15)(16,17,18,19,20,21)(22,23)(24,25,26,27,28,29)(31,32)(34,35)(37,38)(41,42)(43,44)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;;;;;;;;;;;;;s13s14;s16s17s22;s16s18s23;s17s18s24;s19s20s25;s19s21s26;s20s21s27;s22s23s24;s25s26s27;s35;s36;s10s13s37;s11s14s38;s12s15;s15s28;d13;d14;d15;s1;s2;s3;s4;s5;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;s28;s29;s30;s31;s32;s33;s34;s37;s37;s38;s38;s41;s42;/rC:-5.8836,-.2391,0;3.9567,-.5076,0;3.9596,.4979,0;-5.7392,-1.2286,0;-5.1025,.3853,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.8041,-1.5975,0;-4.1674,.0164,0;2.2192,-.5026,0;2.222,.5029,0;-4.0135,-.9768,0;.436,-.9143,0;.4384,.9159,0;-2.3004,-.7217,0;.7059,-5.7532,0;2.7224,-5.3344,0;2.2964,-4.7637,0;4.0953,4.9789,0;2.0989,5.4848,0;2.2321,4.7852,0;1.3768,-4.1104,0;1.0321,-3.6457,0;2.93,-3.2304,0;2.7731,3.7954,0;2.8797,3.2267,0;.9915,3.6838,0;;1.661,-5.2003,0;1.3011,-4.6673,0;3.1921,-4.2801,0;2.9945,4.8997,0;3.0849,4.263,0;1.2151,4.7424,0;1.8722,-3.0854,0;1.8791,3.0905,0;1.6481,-2.1108,0;1.654,2.1161,0;1.4241,-1.1362,0;1.429,1.1418,0;-3.0833,-1.3438,0;-1.3701,-1.0887,0;-.1876,-1.696,0;-.1859,1.6971,0;-2.4477,.2674,0;-6.3488,-.0556,0;4.3887,-.7594,0;4.3936,.7462,0;-6.1311,-1.5391,0;-5.1769,.8798,0;3.0816,-1.5052,0;3.0903,1.506,0;-4.732,-2.0923,0;-3.7769,.3287,0;.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;4.2288,5.4607,0;4.5045,4.6915,0;1.7415,5.8344,0;2.4119,5.8747,0;2.052,5.2517,0;2.6162,5.1054,0;.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;3.2711,3.8407,0;2.9582,3.3309,0;3.3779,3.1841,0;2.8922,2.7268,0;.7685,3.2363,0;.5193,3.8483,0;-.391,.3116,0;1.7601,-5.6904,0;.8048,-4.6065,0;3.6902,-4.3237,0;3.1199,5.3838,0;3.5046,3.9911,0;.7863,4.9995,0;1.1609,-2.2228,0;2.1354,-1.9988,0;2.1412,2.0036,0;1.1669,2.2287,0;-3.0096,-1.8384,0;-1.2965,-1.5832,0;

Duplicates CHEMBL101456_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t0.sdf

Formula	C₃₈H₄₆N₄O₃
MW	606.81
InChIKey	XMCKTOVBVXXRAS-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	45
Number_Rings	9
Number_Bonds	99
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.67
logP	7.5832
PSA	81.75
MR	183.779
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.19032
PM7_Total_Energy_ev	-6920.73318
PM7_Electronic_Energy_ev	-86416.03387
PM7_Dipole_Debye	7.70813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	520.99
PM7_COSMO_Volue_cubic_ang	739.91
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.610970414381475
OPENEYE_Name	1-[1,5-bis(1-adamantylmethyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)NC2C(=O)N(c3ccccc3N(C2=O)CC45CC6CC(C4)CC(C6)C5)CC78CC9CC(C7)CC(C9)C8
Canonical_SMILES	O=C(N[C@@H]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)cccc2)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/h1-9,24-29,33H,10-23H2,(H2,39,40,45)/f/h39-40H
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/h1-9,24-29,33H,10-23H2,(H2,39,40,45)/t24-,25+,26-,27-,28+,29-,37-,38-
AuxInfo	1/1/N:1,4,5,2,3,8,9,6,7,16,17,18,19,20,21,22,23,24,25,26,27,37,38,29,30,31,32,33,34,12,10,11,28,13,14,15,35,36,41,42,39,40,43,44,45/E:(2,3)(4,5)(6,7)(8,9)(10,11,12,13,14,15)(16,17,18,19,20,21)(22,23)(24,25,26,27,28,29)(31,32)(34,35)(37,38)(41,42)(43,44)/F:m/E:m/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;;;;;;;;;;;;;s13s14;s16s17s22;s16s18s23;s17s18s24;s19s20s25;s19s21s26;s20s21s27;s22s23s24;s25s26s27;s35;s36;s10s13s37;s11s14s38;s12s15;s15s28;d13;d14;d15;s1;s2;s3;s4;s5;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;s28;s29;s30;s31;s32;s33;s34;s37;s37;s38;s38;s41;s42;/rC:-5.8836,-.2391,0;3.9567,-.5076,0;3.9596,.4979,0;-5.7392,-1.2286,0;-5.1025,.3853,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.8041,-1.5975,0;-4.1674,.0164,0;2.2192,-.5026,0;2.222,.5029,0;-4.0135,-.9768,0;.436,-.9143,0;.4384,.9159,0;-2.3004,-.7217,0;.7059,-5.7532,0;2.7224,-5.3344,0;2.2964,-4.7637,0;4.0953,4.9789,0;2.0989,5.4848,0;2.2321,4.7852,0;1.3768,-4.1104,0;1.0321,-3.6457,0;2.93,-3.2304,0;2.7731,3.7954,0;2.8797,3.2267,0;.9915,3.6838,0;;1.661,-5.2003,0;1.3011,-4.6673,0;3.1921,-4.2801,0;2.9945,4.8997,0;3.0849,4.263,0;1.2151,4.7424,0;1.8722,-3.0854,0;1.8791,3.0905,0;1.6481,-2.1108,0;1.654,2.1161,0;1.4241,-1.1362,0;1.429,1.1418,0;-3.0833,-1.3438,0;-1.3701,-1.0887,0;-.1876,-1.696,0;-.1859,1.6971,0;-2.4477,.2674,0;-6.3488,-.0556,0;4.3887,-.7594,0;4.3936,.7462,0;-6.1311,-1.5391,0;-5.1769,.8798,0;3.0816,-1.5052,0;3.0903,1.506,0;-4.732,-2.0923,0;-3.7769,.3287,0;.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;4.2288,5.4607,0;4.5045,4.6915,0;1.7415,5.8344,0;2.4119,5.8747,0;2.052,5.2517,0;2.6162,5.1054,0;.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;3.2711,3.8407,0;2.9582,3.3309,0;3.3779,3.1841,0;2.8922,2.7268,0;.7685,3.2363,0;.5193,3.8483,0;-.391,.3116,0;1.7601,-5.6904,0;.8048,-4.6065,0;3.6902,-4.3237,0;3.1199,5.3838,0;3.5046,3.9911,0;.7863,4.9995,0;1.1609,-2.2228,0;2.1354,-1.9988,0;2.1412,2.0036,0;1.1669,2.2287,0;-3.0096,-1.8384,0;-1.2965,-1.5832,0;
Duplicates	CHEMBL101456_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101456_t0.sdf