CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100618_t1 (650)

Formula C₂₈H₃₉N₅O₃

MW 493.65

InChIKey HBRFUPCGPZSJMO-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.3334

PSA 88.7

MR 148.742

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.69356

PM7_Total_Energy_ev -5782.05821

PM7_Electronic_Energy_ev -59977.03724

PM7_Dipole_Debye 7.15797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.763

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 497.93

PM7_COSMO_Volue_cubic_ang 641.74

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 7.763

PM7_Energy_Gap_ev 6.83

PM7_Global_Hardness_ev 3.415

PM7_Global_Softness_ev 0.29282576866764276

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -0.85375

PM7_Electrophilicity_ev 2.7679508052708637

OPENEYE_Name (1~{E})-1-(1,5-diisopentyl-2,4-dioxo-8,9-dihydro-1,5-benzodiazepin-3-ylidene)-3-[3-(dimethylamino)phenyl]urea

SMILES C1=Cc2c(n(c(=O)c(=NC(=O)Nc3cccc(c3)N(C)C)c(=O)n2CCC(C)C)CCC(C)C)CC1

Canonical_SMILES CC(CCn1c2C=CCCc2n(c(=O)/c(=N/C(=O)Nc2cccc(c2)N(C)C)/c1=O)CCC(C)C)C

InChI 1/C28H39N5O3/c1-19(2)14-16-32-23-12-7-8-13-24(23)33(17-15-20(3)4)27(35)25(26(32)34)30-28(36)29-21-10-9-11-22(18-21)31(5)6/h7,9-12,18-20H,8,13-17H2,1-6H3,(H,29,36)/f/h29H

InChI_3D 1S/C28H39N5O3/c1-19(2)14-16-32-23-12-7-8-13-24(23)33(17-15-20(3)4)27(35)25(26(32)34)30-28(36)29-21-10-9-11-22(18-21)31(5)6/h7,9-12,18-20H,8,13-17H2,1-6H3,(H,29,36)/b30-25-

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,6,7,4,5,23,24,25,26,8,27,28,11,12,9,10,16,13,14,15,31,32,33,29,30,34,35,36/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s2;d3;s3;;s4;s5d9;s6d8;d7s8;;;;s13s14;;;;;;;;;s23;s24;s17s18s23;s19s20s24;s9s13s25;s10s14s26;s11s15;s15w16;s12s21s22;d13;d14;d15;s1;s2;s2;s3;s4;s5;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:3.9567,-.5076,0;3.9596,.4979,0;-3.75,-3.4643,0;3.0837,-1.0052,0;3.0895,1.006,0;-3.2531,-2.5965,0;-4.7552,-3.465,0;-4.7565,-1.7301,0;2.2192,-.5026,0;2.222,.5029,0;-3.7513,-1.7293,0;-5.2635,-2.5979,0;.436,-.9143,0;.4384,.9159,0;-2.2506,-.8644,0;;1.1217,-4.284,0;2.3203,-5.0345,0;1.1298,4.2899,0;2.3292,5.0392,0;-6.7629,-3.465,0;-6.7642,-1.733,0;1.8722,-3.0854,0;1.8791,3.0905,0;1.6481,-2.1108,0;1.654,2.1161,0;2.0962,-4.0599,0;2.1041,4.0648,0;1.4241,-1.1362,0;1.429,1.1418,0;-3.2506,-.8637,0;-1.75,.0013,0;-6.2635,-2.5986,0;-.1876,-1.696,0;-.1859,1.6971,0;-1.7513,-1.7308,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;-3.4991,-3.8968,0;3.0816,-1.5052,0;2.7682,1.3891,0;3.4119,1.3882,0;-2.7531,-2.5961,0;-5.0036,-3.899,0;-5.0055,-1.2965,0;1.0096,-3.7967,0;1.2337,-4.7713,0;.6344,-4.396,0;1.833,-5.1465,0;2.8076,-4.9225,0;2.4323,-5.5218,0;1.0173,3.8027,0;1.2423,4.7771,0;.6426,4.4024,0;2.8164,4.9267,0;1.842,5.1517,0;2.4417,5.5264,0;-7.1961,-3.2153,0;-6.3297,-3.7147,0;-7.0126,-3.8982,0;-7.197,-1.9833,0;-6.3313,-1.4827,0;-7.0145,-1.3001,0;1.3849,-3.1974,0;2.3595,-2.9733,0;1.3919,3.203,0;2.3663,2.978,0;1.1609,-2.2228,0;2.1354,-1.9988,0;2.1412,2.0036,0;1.1669,2.2287,0;2.5835,-3.9479,0;2.5913,3.9523,0;-3.5003,-.4305,0;

Duplicates CHEMBL100618_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t1.sdf

Formula	C₂₈H₃₉N₅O₃
MW	493.65
InChIKey	HBRFUPCGPZSJMO-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.3334
PSA	88.7
MR	148.742
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.69356
PM7_Total_Energy_ev	-5782.05821
PM7_Electronic_Energy_ev	-59977.03724
PM7_Dipole_Debye	7.15797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.763
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	497.93
PM7_COSMO_Volue_cubic_ang	641.74
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	7.763
PM7_Energy_Gap_ev	6.83
PM7_Global_Hardness_ev	3.415
PM7_Global_Softness_ev	0.29282576866764276
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-0.85375
PM7_Electrophilicity_ev	2.7679508052708637
OPENEYE_Name	(1~{E})-1-(1,5-diisopentyl-2,4-dioxo-8,9-dihydro-1,5-benzodiazepin-3-ylidene)-3-[3-(dimethylamino)phenyl]urea
SMILES	C1=Cc2c(n(c(=O)c(=NC(=O)Nc3cccc(c3)N(C)C)c(=O)n2CCC(C)C)CCC(C)C)CC1
Canonical_SMILES	CC(CCn1c2C=CCCc2n(c(=O)/c(=N/C(=O)Nc2cccc(c2)N(C)C)/c1=O)CCC(C)C)C
InChI	1/C28H39N5O3/c1-19(2)14-16-32-23-12-7-8-13-24(23)33(17-15-20(3)4)27(35)25(26(32)34)30-28(36)29-21-10-9-11-22(18-21)31(5)6/h7,9-12,18-20H,8,13-17H2,1-6H3,(H,29,36)/f/h29H
InChI_3D	1S/C28H39N5O3/c1-19(2)14-16-32-23-12-7-8-13-24(23)33(17-15-20(3)4)27(35)25(26(32)34)30-28(36)29-21-10-9-11-22(18-21)31(5)6/h7,9-12,18-20H,8,13-17H2,1-6H3,(H,29,36)/b30-25-
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,6,7,4,5,23,24,25,26,8,27,28,11,12,9,10,16,13,14,15,31,32,33,29,30,34,35,36/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s2;d3;s3;;s4;s5d9;s6d8;d7s8;;;;s13s14;;;;;;;;;s23;s24;s17s18s23;s19s20s24;s9s13s25;s10s14s26;s11s15;s15w16;s12s21s22;d13;d14;d15;s1;s2;s2;s3;s4;s5;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;/rC:3.9567,-.5076,0;3.9596,.4979,0;-3.75,-3.4643,0;3.0837,-1.0052,0;3.0895,1.006,0;-3.2531,-2.5965,0;-4.7552,-3.465,0;-4.7565,-1.7301,0;2.2192,-.5026,0;2.222,.5029,0;-3.7513,-1.7293,0;-5.2635,-2.5979,0;.436,-.9143,0;.4384,.9159,0;-2.2506,-.8644,0;;1.1217,-4.284,0;2.3203,-5.0345,0;1.1298,4.2899,0;2.3292,5.0392,0;-6.7629,-3.465,0;-6.7642,-1.733,0;1.8722,-3.0854,0;1.8791,3.0905,0;1.6481,-2.1108,0;1.654,2.1161,0;2.0962,-4.0599,0;2.1041,4.0648,0;1.4241,-1.1362,0;1.429,1.1418,0;-3.2506,-.8637,0;-1.75,.0013,0;-6.2635,-2.5986,0;-.1876,-1.696,0;-.1859,1.6971,0;-1.7513,-1.7308,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;-3.4991,-3.8968,0;3.0816,-1.5052,0;2.7682,1.3891,0;3.4119,1.3882,0;-2.7531,-2.5961,0;-5.0036,-3.899,0;-5.0055,-1.2965,0;1.0096,-3.7967,0;1.2337,-4.7713,0;.6344,-4.396,0;1.833,-5.1465,0;2.8076,-4.9225,0;2.4323,-5.5218,0;1.0173,3.8027,0;1.2423,4.7771,0;.6426,4.4024,0;2.8164,4.9267,0;1.842,5.1517,0;2.4417,5.5264,0;-7.1961,-3.2153,0;-6.3297,-3.7147,0;-7.0126,-3.8982,0;-7.197,-1.9833,0;-6.3313,-1.4827,0;-7.0145,-1.3001,0;1.3849,-3.1974,0;2.3595,-2.9733,0;1.3919,3.203,0;2.3663,2.978,0;1.1609,-2.2228,0;2.1354,-1.9988,0;2.1412,2.0036,0;1.1669,2.2287,0;2.5835,-3.9479,0;2.5913,3.9523,0;-3.5003,-.4305,0;
Duplicates	CHEMBL100618_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t1.sdf