CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101125_s0_t0 (1199)

Formula C₂₇H₂₇ClN₄O₃

MW 490.99

InChIKey LNBLHVACJUNDEL-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.91

logP 6.1816

PSA 81.75

MR 145.319

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.19146

PM7_Total_Energy_ev -5578.52493

PM7_Electronic_Energy_ev -53635.13955

PM7_Dipole_Debye 3.29695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 468.77

PM7_COSMO_Volue_cubic_ang 579.48

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.9175

PM7_Electronigativity_ev 4.9175

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 3.0919072049610024

OPENEYE_Name 1-[(3~{S})-7-chloro-5-isopentyl-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenyl-urea

SMILES c1ccc(cc1)N2c3ccc(cc3N(C(=O)C(C2=O)NC(=O)Nc4ccccc4)CCC(C)C)Cl

Canonical_SMILES CC(CCN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(c2c1cc(Cl)cc2)c1ccccc1)C

InChI 1/C27H27ClN4O3/c1-18(2)15-16-31-23-17-19(28)13-14-22(23)32(21-11-7-4-8-12-21)26(34)24(25(31)33)30-27(35)29-20-9-5-3-6-10-20/h3-14,17-18,24H,15-16H2,1-2H3,(H2,29,30,35)/f/h29-30H

InChI_3D 1S/C27H27ClN4O3/c1-18(2)15-16-31-23-17-19(28)13-14-22(23)32(21-11-7-4-8-12-21)26(34)24(25(31)33)30-27(35)29-20-9-5-3-6-10-20/h3-14,17-18,24H,15-16H2,1-2H3,(H2,29,30,35)/t24-/m0/s1

AuxInfo 1/1/N:23,24,2,1,5,6,3,4,10,11,7,8,12,9,25,26,13,27,18,17,14,15,16,22,20,19,21,35,30,31,29,28,33,32,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d6;d9;;d7s8;s9;s13d15;d10s11;s12d13;;;;s19s20;;;;s25;s23s24s25;s14s15s19;s16s20s26;s17s21;s21s22;d19;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s30;s31;/rC:2.2666,-4.801,0;-5.8836,-.2391,0;1.3097,-4.5105,0;3.0006,-4.1218,0;-5.7392,-1.2286,0;-5.1025,.3853,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;-4.8041,-1.5975,0;-4.1674,.0164,0;3.9567,-.5076,0;3.0895,1.006,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-4.0135,-.9768,0;3.9596,.4979,0;.436,-.9143,0;.4384,.9159,0;-2.3004,-.7217,0;;3.0785,3.8398,0;2.3292,5.0392,0;1.8791,3.0905,0;1.654,2.1161,0;2.1041,4.0648,0;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;4.8276,.9945,0;2.3786,-5.2883,0;-6.3488,-.0556,0;.9442,-4.8517,0;3.4784,-4.2691,0;-6.1311,-1.5391,0;-5.1769,.8798,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;-4.732,-2.0923,0;-3.7769,.3287,0;4.3887,-.7594,0;3.0903,1.506,0;-.391,.3116,0;3.191,4.327,0;2.966,3.3526,0;3.5657,3.7273,0;1.842,5.1517,0;2.8164,4.9267,0;2.4417,5.5264,0;1.3919,3.203,0;2.3663,2.978,0;2.1412,2.0036,0;1.1669,2.2287,0;1.617,4.1774,0;-3.0096,-1.8384,0;-1.2965,-1.5832,0;

Duplicates CHEMBL101125_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t0.sdf

Formula	C₂₇H₂₇ClN₄O₃
MW	490.99
InChIKey	LNBLHVACJUNDEL-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.91
logP	6.1816
PSA	81.75
MR	145.319
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.19146
PM7_Total_Energy_ev	-5578.52493
PM7_Electronic_Energy_ev	-53635.13955
PM7_Dipole_Debye	3.29695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	468.77
PM7_COSMO_Volue_cubic_ang	579.48
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.9175
PM7_Electronigativity_ev	4.9175
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	3.0919072049610024
OPENEYE_Name	1-[(3~{S})-7-chloro-5-isopentyl-2,4-dioxo-1-phenyl-1,5-benzodiazepin-3-yl]-3-phenyl-urea
SMILES	c1ccc(cc1)N2c3ccc(cc3N(C(=O)C(C2=O)NC(=O)Nc4ccccc4)CCC(C)C)Cl
Canonical_SMILES	CC(CCN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(c2c1cc(Cl)cc2)c1ccccc1)C
InChI	1/C27H27ClN4O3/c1-18(2)15-16-31-23-17-19(28)13-14-22(23)32(21-11-7-4-8-12-21)26(34)24(25(31)33)30-27(35)29-20-9-5-3-6-10-20/h3-14,17-18,24H,15-16H2,1-2H3,(H2,29,30,35)/f/h29-30H
InChI_3D	1S/C27H27ClN4O3/c1-18(2)15-16-31-23-17-19(28)13-14-22(23)32(21-11-7-4-8-12-21)26(34)24(25(31)33)30-27(35)29-20-9-5-3-6-10-20/h3-14,17-18,24H,15-16H2,1-2H3,(H2,29,30,35)/t24-/m0/s1
AuxInfo	1/1/N:23,24,2,1,5,6,3,4,10,11,7,8,12,9,25,26,13,27,18,17,14,15,16,22,20,19,21,35,30,31,29,28,33,32,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d6;d9;;d7s8;s9;s13d15;d10s11;s12d13;;;;s19s20;;;;s25;s23s24s25;s14s15s19;s16s20s26;s17s21;s21s22;d19;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s30;s31;/rC:2.2666,-4.801,0;-5.8836,-.2391,0;1.3097,-4.5105,0;3.0006,-4.1218,0;-5.7392,-1.2286,0;-5.1025,.3853,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;-4.8041,-1.5975,0;-4.1674,.0164,0;3.9567,-.5076,0;3.0895,1.006,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-4.0135,-.9768,0;3.9596,.4979,0;.436,-.9143,0;.4384,.9159,0;-2.3004,-.7217,0;;3.0785,3.8398,0;2.3292,5.0392,0;1.8791,3.0905,0;1.654,2.1161,0;2.1041,4.0648,0;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;4.8276,.9945,0;2.3786,-5.2883,0;-6.3488,-.0556,0;.9442,-4.8517,0;3.4784,-4.2691,0;-6.1311,-1.5391,0;-5.1769,.8798,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;-4.732,-2.0923,0;-3.7769,.3287,0;4.3887,-.7594,0;3.0903,1.506,0;-.391,.3116,0;3.191,4.327,0;2.966,3.3526,0;3.5657,3.7273,0;1.842,5.1517,0;2.8164,4.9267,0;2.4417,5.5264,0;1.3919,3.203,0;2.3663,2.978,0;2.1412,2.0036,0;1.1669,2.2287,0;1.617,4.1774,0;-3.0096,-1.8384,0;-1.2965,-1.5832,0;
Duplicates	CHEMBL101125_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t0.sdf