CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102867_s0_t0 (2977)

Formula C₂₇H₂₆Cl₂N₄O₃

MW 525.43

InChIKey ANYJYMDHMSMVDX-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

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 2

XLogP3 0

XLogP 5.53

logP 6.835

PSA 81.75

MR 150.329

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.03979

PM7_Total_Energy_ev -5831.90607

PM7_Electronic_Energy_ev -56389.43138

PM7_Dipole_Debye 3.44152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 484.71

PM7_COSMO_Volue_cubic_ang 601.67

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -5.0735

PM7_Electronigativity_ev 5.0735

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 3.3882324930893772

OPENEYE_Name 1-[(3~{S})-7,8-dichloro-1-isopentyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenyl-urea

SMILES c1ccc(cc1)N2c3cc(c(cc3N(C(=O)C(C2=O)NC(=O)Nc4ccccc4)CCC(C)C)Cl)Cl

Canonical_SMILES CC(CCN1c2cc(Cl)c(cc2N(C(=O)[C@H](C1=O)NC(=O)Nc1ccccc1)c1ccccc1)Cl)C

InChI 1/C27H26Cl2N4O3/c1-17(2)13-14-32-22-15-20(28)21(29)16-23(22)33(19-11-7-4-8-12-19)26(35)24(25(32)34)31-27(36)30-18-9-5-3-6-10-18/h3-12,15-17,24H,13-14H2,1-2H3,(H2,30,31,36)/f/h30-31H

InChI_3D 1S/C27H26Cl2N4O3/c1-17(2)13-14-32-22-15-20(28)21(29)16-23(22)33(19-11-7-4-8-12-19)26(35)24(25(32)34)31-27(36)30-18-9-5-3-6-10-18/h3-12,15-17,24H,13-14H2,1-2H3,(H2,30,31,36)/t24-/m0/s1

AuxInfo 1/1/N:23,24,2,1,5,6,3,4,9,10,7,8,25,26,12,11,27,16,13,18,17,15,14,22,20,19,21,36,35,30,31,29,28,33,32,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11;d12s14;d9s10;s11;s12d17;;;;s19s20;;;;s25;s23s24s25;s13s14s19;s15s20s26;s16s21;s21s22;d19;d20;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;-4.8041,-1.5975,0;-4.1674,.0164,0;3.0837,-1.0052,0;3.0895,1.006,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-4.0135,-.9768,0;3.9567,-.5076,0;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;4.8206,-1.0112,0;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;-4.732,-2.0923,0;-3.7769,.3287,0;3.0816,-1.5052,0;3.0903,1.506,0;-.391,.3116,0;3.191,4.327,0;2.966,3.3526,0;3.5657,3.7273,0;2.8164,4.9267,0;1.842,5.1517,0;2.4417,5.5264,0;2.3663,2.978,0;1.3919,3.203,0;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 CHEMBL102867_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102867_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102867_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102867_s0_t0.sdf

Formula	C₂₇H₂₆Cl₂N₄O₃
MW	525.43
InChIKey	ANYJYMDHMSMVDX-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
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	2
XLogP3	0
XLogP	5.53
logP	6.835
PSA	81.75
MR	150.329
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.03979
PM7_Total_Energy_ev	-5831.90607
PM7_Electronic_Energy_ev	-56389.43138
PM7_Dipole_Debye	3.44152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	484.71
PM7_COSMO_Volue_cubic_ang	601.67
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-5.0735
PM7_Electronigativity_ev	5.0735
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	3.3882324930893772
OPENEYE_Name	1-[(3~{S})-7,8-dichloro-1-isopentyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenyl-urea
SMILES	c1ccc(cc1)N2c3cc(c(cc3N(C(=O)C(C2=O)NC(=O)Nc4ccccc4)CCC(C)C)Cl)Cl
Canonical_SMILES	CC(CCN1c2cc(Cl)c(cc2N(C(=O)[C@H](C1=O)NC(=O)Nc1ccccc1)c1ccccc1)Cl)C
InChI	1/C27H26Cl2N4O3/c1-17(2)13-14-32-22-15-20(28)21(29)16-23(22)33(19-11-7-4-8-12-19)26(35)24(25(32)34)31-27(36)30-18-9-5-3-6-10-18/h3-12,15-17,24H,13-14H2,1-2H3,(H2,30,31,36)/f/h30-31H
InChI_3D	1S/C27H26Cl2N4O3/c1-17(2)13-14-32-22-15-20(28)21(29)16-23(22)33(19-11-7-4-8-12-19)26(35)24(25(32)34)31-27(36)30-18-9-5-3-6-10-18/h3-12,15-17,24H,13-14H2,1-2H3,(H2,30,31,36)/t24-/m0/s1
AuxInfo	1/1/N:23,24,2,1,5,6,3,4,9,10,7,8,25,26,12,11,27,16,13,18,17,15,14,22,20,19,21,36,35,30,31,29,28,33,32,34/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d11;d12s14;d9s10;s11;s12d17;;;;s19s20;;;;s25;s23s24s25;s13s14s19;s15s20s26;s16s21;s21s22;d19;d20;d21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;-4.8041,-1.5975,0;-4.1674,.0164,0;3.0837,-1.0052,0;3.0895,1.006,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-4.0135,-.9768,0;3.9567,-.5076,0;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;4.8206,-1.0112,0;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;-4.732,-2.0923,0;-3.7769,.3287,0;3.0816,-1.5052,0;3.0903,1.506,0;-.391,.3116,0;3.191,4.327,0;2.966,3.3526,0;3.5657,3.7273,0;2.8164,4.9267,0;1.842,5.1517,0;2.4417,5.5264,0;2.3663,2.978,0;1.3919,3.203,0;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	CHEMBL102867_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102867_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102867_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102867_s0_t0.sdf