CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101125_s0_t1 (1200)

Formula C₂₇H₂₇ClN₄O₃

MW 490.99

InChIKey HDQCIFMVKNAIPB-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.41

logP 4.777

PSA 85.46

MR 140.178

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.93635

PM7_Total_Energy_ev -5577.22731

PM7_Electronic_Energy_ev -54500.01839

PM7_Dipole_Debye 3.5648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.704

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 458.01

PM7_COSMO_Volue_cubic_ang 582.56

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 8.704

PM7_Energy_Gap_ev 7.457

PM7_Global_Hardness_ev 3.7285

PM7_Global_Softness_ev 0.2682043717312592

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -0.932125

PM7_Electrophilicity_ev 3.319780105940727

OPENEYE_Name (1~{Z})-1-(7-chloro-5-isopentyl-2,4-dioxo-1-phenyl-8,9-dihydro-1,5-benzodiazepin-3-ylidene)-3-phenyl-urea

SMILES c1ccc(cc1)n2c3c(n(c(=O)c(=NC(=O)Nc4ccccc4)c2=O)CCC(C)C)C=C(CC3)Cl

Canonical_SMILES CC(CCn1c2C=C(Cl)CCc2n(c(=O)/c(=NC(=O)Nc2ccccc2)/c1=O)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/h3-12,17-18H,13-16H2,1-2H3,(H,29,35)/f/h29H

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/h3-12,17-18H,13-16H2,1-2H3,(H,29,35)/b30-24-

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:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d6;s9;;d7s8;s9;s13d15;d10s11;s12d13;;;;s19s20;;;;s25;s23s24s25;s14s15s19;s16s20s26;s17s21;s21w22;d19;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s11;s12;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s30;/rC:2.2753,4.8057,0;-4.7577,-3.4696,0;3.0086,4.1258,0;1.3181,4.5162,0;-5.2596,-2.6047,0;-3.7577,-3.4733,0;2.7823,3.1464,0;1.0918,3.5368,0;3.0895,1.006,0;-4.7564,-1.7345,0;-3.2545,-2.6031,0;3.9596,.4979,0;3.0837,-1.0052,0;1.8228,2.8469,0;2.222,.5029,0;2.2192,-.5026,0;-3.7513,-1.7293,0;3.9567,-.5076,0;.4384,.9159,0;.436,-.9143,0;-2.2506,-.8644,0;;3.0708,-3.8359,0;2.3203,-5.0345,0;1.8722,-3.0854,0;1.6481,-2.1108,0;2.0962,-4.0599,0;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;4.8206,-1.0112,0;2.3878,5.2929,0;-5.008,-3.9025,0;3.4865,4.2726,0;.9529,4.8578,0;-5.7596,-2.605,0;-3.5086,-3.9068,0;3.149,2.8064,0;.6132,3.3921,0;2.7682,1.3891,0;3.4119,1.3882,0;-5.0074,-1.3021,0;-2.7545,-2.605,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.1828,-4.3232,0;2.9588,-3.3486,0;3.5581,-3.7239,0;2.8076,-4.9225,0;1.833,-5.1465,0;2.4323,-5.5218,0;1.3849,-3.1974,0;2.3595,-2.9733,0;1.1609,-2.2228,0;2.1354,-1.9988,0;1.609,-4.172,0;-3.5003,-.4305,0;

Duplicates CHEMBL101125_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t1.sdf

Formula	C₂₇H₂₇ClN₄O₃
MW	490.99
InChIKey	HDQCIFMVKNAIPB-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.41
logP	4.777
PSA	85.46
MR	140.178
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.93635
PM7_Total_Energy_ev	-5577.22731
PM7_Electronic_Energy_ev	-54500.01839
PM7_Dipole_Debye	3.5648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.704
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	458.01
PM7_COSMO_Volue_cubic_ang	582.56
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	8.704
PM7_Energy_Gap_ev	7.457
PM7_Global_Hardness_ev	3.7285
PM7_Global_Softness_ev	0.2682043717312592
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-0.932125
PM7_Electrophilicity_ev	3.319780105940727
OPENEYE_Name	(1~{Z})-1-(7-chloro-5-isopentyl-2,4-dioxo-1-phenyl-8,9-dihydro-1,5-benzodiazepin-3-ylidene)-3-phenyl-urea
SMILES	c1ccc(cc1)n2c3c(n(c(=O)c(=NC(=O)Nc4ccccc4)c2=O)CCC(C)C)C=C(CC3)Cl
Canonical_SMILES	CC(CCn1c2C=C(Cl)CCc2n(c(=O)/c(=NC(=O)Nc2ccccc2)/c1=O)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/h3-12,17-18H,13-16H2,1-2H3,(H,29,35)/f/h29H
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/h3-12,17-18H,13-16H2,1-2H3,(H,29,35)/b30-24-
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:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d6;s9;;d7s8;s9;s13d15;d10s11;s12d13;;;;s19s20;;;;s25;s23s24s25;s14s15s19;s16s20s26;s17s21;s21w22;d19;d20;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s9;s10;s11;s12;s12;s13;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s30;/rC:2.2753,4.8057,0;-4.7577,-3.4696,0;3.0086,4.1258,0;1.3181,4.5162,0;-5.2596,-2.6047,0;-3.7577,-3.4733,0;2.7823,3.1464,0;1.0918,3.5368,0;3.0895,1.006,0;-4.7564,-1.7345,0;-3.2545,-2.6031,0;3.9596,.4979,0;3.0837,-1.0052,0;1.8228,2.8469,0;2.222,.5029,0;2.2192,-.5026,0;-3.7513,-1.7293,0;3.9567,-.5076,0;.4384,.9159,0;.436,-.9143,0;-2.2506,-.8644,0;;3.0708,-3.8359,0;2.3203,-5.0345,0;1.8722,-3.0854,0;1.6481,-2.1108,0;2.0962,-4.0599,0;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;4.8206,-1.0112,0;2.3878,5.2929,0;-5.008,-3.9025,0;3.4865,4.2726,0;.9529,4.8578,0;-5.7596,-2.605,0;-3.5086,-3.9068,0;3.149,2.8064,0;.6132,3.3921,0;2.7682,1.3891,0;3.4119,1.3882,0;-5.0074,-1.3021,0;-2.7545,-2.605,0;4.1326,.967,0;4.4517,.4093,0;3.0816,-1.5052,0;3.1828,-4.3232,0;2.9588,-3.3486,0;3.5581,-3.7239,0;2.8076,-4.9225,0;1.833,-5.1465,0;2.4323,-5.5218,0;1.3849,-3.1974,0;2.3595,-2.9733,0;1.1609,-2.2228,0;2.1354,-1.9988,0;1.609,-4.172,0;-3.5003,-.4305,0;
Duplicates	CHEMBL101125_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101125_s0_t1.sdf