CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101208_t0 (1287)

Formula C₂₈H₃₈N₄O₄

MW 494.63

InChIKey ZFMHRSPRNFLMPW-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 11

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 4.87

logP 5.2025

PSA 82.19

MR 150.693

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.1735

PM7_Total_Energy_ev -5878.70462

PM7_Electronic_Energy_ev -59599.71745

PM7_Dipole_Debye 5.44509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.792

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 505

PM7_COSMO_Volue_cubic_ang 631.98

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 7.792

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -4.172

PM7_Electronigativity_ev 4.172

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 2.4040861878453037

OPENEYE_Name [3-(dimethylamino)phenyl] ~{N}-(1,5-diisopentyl-2,4-dioxo-1,5-benzodiazepin-3-yl)carbamate

SMILES c1ccc2c(c1)N(C(=O)C(C(=O)N2CCC(C)C)NC(=O)Oc3cccc(c3)N(C)C)CCC(C)C

Canonical_SMILES CC(CCN1C(=O)C(NC(=O)Oc2cccc(c2)N(C)C)C(=O)N(c2c1cccc2)CCC(C)C)C

InChI 1/C28H38N4O4/c1-19(2)14-16-31-23-12-7-8-13-24(23)32(17-15-20(3)4)27(34)25(26(31)33)29-28(35)36-22-11-9-10-21(18-22)30(5)6/h7-13,18-20,25H,14-17H2,1-6H3,(H,29,35)/f/h29H

InChI_3D 1S/C28H38N4O4/c1-19(2)14-16-31-23-12-7-8-13-24(23)32(17-15-20(3)4)27(34)25(26(31)33)29-28(35)36-22-11-9-10-21(18-22)30(5)6/h7-13,18-20,25H,14-17H2,1-6H3,(H,29,35)

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,6,7,4,5,23,24,25,26,8,27,28,11,12,9,10,16,13,14,15,31,32,29,30,33,34,35,36/E:(1,2,3,4)(5,6)(7,8)(12,13)(14,15)(16,17)(19,20)(23,24)(26,27)(31,32)(33,34)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;;s13s14;;;;;;;;;s23;s24;s17s18s23;s19s20s24;s9s13s25;s10s14s26;s15s16;s11s21s22;d13;d14;d15;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;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;-5.1025,.3853,0;3.0837,-1.0052,0;3.0895,1.006,0;-5.8836,-.2391,0;-4.1674,.0164,0;-4.8041,-1.5975,0;2.2192,-.5026,0;2.222,.5029,0;-5.7392,-1.2286,0;-4.0135,-.9768,0;.436,-.9143,0;.4384,.9159,0;-2.3004,-.7217,0;;1.1217,-4.284,0;2.3203,-5.0345,0;1.1298,4.2899,0;2.3292,5.0392,0;-6.3772,-2.8389,0;-7.4527,-1.4813,0;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;-1.3701,-1.0887,0;-6.523,-1.8496,0;-.1876,-1.696,0;-.1859,1.6971,0;-2.4477,.2674,0;-3.0833,-1.3438,0;4.3887,-.7594,0;4.3936,.7462,0;-5.1769,.8798,0;3.0816,-1.5052,0;3.0903,1.506,0;-6.3488,-.0556,0;-3.7769,.3287,0;-4.732,-2.0923,0;-.391,.3116,0;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;-5.8825,-2.766,0;-6.8718,-2.9118,0;-6.3042,-3.3336,0;-7.6369,-1.9461,0;-7.2686,-1.0164,0;-7.9176,-1.2971,0;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;-1.2965,-1.5832,0;

Duplicates CHEMBL101208_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t0.sdf

Formula	C₂₈H₃₈N₄O₄
MW	494.63
InChIKey	ZFMHRSPRNFLMPW-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	11
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	4.87
logP	5.2025
PSA	82.19
MR	150.693
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.1735
PM7_Total_Energy_ev	-5878.70462
PM7_Electronic_Energy_ev	-59599.71745
PM7_Dipole_Debye	5.44509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.792
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	505
PM7_COSMO_Volue_cubic_ang	631.98
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	7.792
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-4.172
PM7_Electronigativity_ev	4.172
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	2.4040861878453037
OPENEYE_Name	[3-(dimethylamino)phenyl] ~{N}-(1,5-diisopentyl-2,4-dioxo-1,5-benzodiazepin-3-yl)carbamate
SMILES	c1ccc2c(c1)N(C(=O)C(C(=O)N2CCC(C)C)NC(=O)Oc3cccc(c3)N(C)C)CCC(C)C
Canonical_SMILES	CC(CCN1C(=O)C(NC(=O)Oc2cccc(c2)N(C)C)C(=O)N(c2c1cccc2)CCC(C)C)C
InChI	1/C28H38N4O4/c1-19(2)14-16-31-23-12-7-8-13-24(23)32(17-15-20(3)4)27(34)25(26(31)33)29-28(35)36-22-11-9-10-21(18-22)30(5)6/h7-13,18-20,25H,14-17H2,1-6H3,(H,29,35)/f/h29H
InChI_3D	1S/C28H38N4O4/c1-19(2)14-16-31-23-12-7-8-13-24(23)32(17-15-20(3)4)27(34)25(26(31)33)29-28(35)36-22-11-9-10-21(18-22)30(5)6/h7-13,18-20,25H,14-17H2,1-6H3,(H,29,35)
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,6,7,4,5,23,24,25,26,8,27,28,11,12,9,10,16,13,14,15,31,32,29,30,33,34,35,36/E:(1,2,3,4)(5,6)(7,8)(12,13)(14,15)(16,17)(19,20)(23,24)(26,27)(31,32)(33,34)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;;s13s14;;;;;;;;;s23;s24;s17s18s23;s19s20s24;s9s13s25;s10s14s26;s15s16;s11s21s22;d13;d14;d15;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;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;-5.1025,.3853,0;3.0837,-1.0052,0;3.0895,1.006,0;-5.8836,-.2391,0;-4.1674,.0164,0;-4.8041,-1.5975,0;2.2192,-.5026,0;2.222,.5029,0;-5.7392,-1.2286,0;-4.0135,-.9768,0;.436,-.9143,0;.4384,.9159,0;-2.3004,-.7217,0;;1.1217,-4.284,0;2.3203,-5.0345,0;1.1298,4.2899,0;2.3292,5.0392,0;-6.3772,-2.8389,0;-7.4527,-1.4813,0;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;-1.3701,-1.0887,0;-6.523,-1.8496,0;-.1876,-1.696,0;-.1859,1.6971,0;-2.4477,.2674,0;-3.0833,-1.3438,0;4.3887,-.7594,0;4.3936,.7462,0;-5.1769,.8798,0;3.0816,-1.5052,0;3.0903,1.506,0;-6.3488,-.0556,0;-3.7769,.3287,0;-4.732,-2.0923,0;-.391,.3116,0;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;-5.8825,-2.766,0;-6.8718,-2.9118,0;-6.3042,-3.3336,0;-7.6369,-1.9461,0;-7.2686,-1.0164,0;-7.9176,-1.2971,0;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;-1.2965,-1.5832,0;
Duplicates	CHEMBL101208_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t0.sdf