CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101208_t1 (1288)

Formula C₂₈H₃₈N₄O₄

MW 494.63

InChIKey XJHIRXUNRSNKFT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.2273

PSA 85.9

MR 145.928

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.34218

PM7_Total_Energy_ev -5877.08872

PM7_Electronic_Energy_ev -61317.46447

PM7_Dipole_Debye 8.73638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.824

PM7_LUMO_Energy_ev -0.944

PM7_COSMO_Area_square_ang 487.69

PM7_COSMO_Volue_cubic_ang 648.41

PM7_Electron_Affinity_ev 0.944

PM7_Ionization_Energy_ev 7.824

PM7_Energy_Gap_ev 6.88

PM7_Global_Hardness_ev 3.44

PM7_Global_Softness_ev 0.29069767441860467

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -0.86

PM7_Electrophilicity_ev 2.793525581395349

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

SMILES C1=Cc2c(n(c(=O)c(=NC(=O)Oc3cccc(c3)N(C)C)c(=O)n2CCC(C)C)CCC(C)C)CC1

Canonical_SMILES CC(CCn1c2C=CCCc2n(c(=O)/c(=NC(=O)Oc2cccc(c2)N(C)C)/c1=O)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/h7,9-12,18-20H,8,13-17H2,1-6H3

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/h7,9-12,18-20H,8,13-17H2,1-6H3/b29-25-

AuxInfo 1/0/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)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s2;d3;s3;;s4;s5d9;s6d8;d7s8;;;;s13s14;;;;;;;;;s23;s24;s17s18s23;s19s20s24;s9s13s25;s10s14s26;s15w16;s11s21s22;d13;d14;d15;s12s15;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;/rC:3.9567,-.5076,0;3.9596,.4979,0;-5.2558,2.6123,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.7527,3.4766,0;-4.7539,1.7414,0;-3.2507,2.6078,0;2.2192,-.5026,0;2.222,.5029,0;-3.7526,3.4787,0;-3.7487,1.7348,0;.436,-.9143,0;.4384,.9159,0;-2.2494,.8677,0;;1.1217,-4.284,0;2.3203,-5.0345,0;1.1298,4.2899,0;2.3292,5.0392,0;-2.2533,4.3459,0;-3.7539,5.2108,0;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;-1.75,.0013,0;-3.2533,4.3451,0;-.1876,-1.696,0;-.1859,1.6971,0;-1.7487,1.7333,0;-3.2494,.8684,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;-5.7558,2.6134,0;3.0816,-1.5052,0;2.7682,1.3891,0;3.4119,1.3882,0;-5.0024,3.9098,0;-5.0055,1.3094,0;-2.7507,2.609,0;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;-2.2529,3.8459,0;-2.2536,4.8459,0;-1.7533,4.3462,0;-3.3211,5.4611,0;-4.1867,4.9605,0;-4.0042,5.6436,0;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;

Duplicates CHEMBL101208_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t1.sdf

Formula	C₂₈H₃₈N₄O₄
MW	494.63
InChIKey	XJHIRXUNRSNKFT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.2273
PSA	85.9
MR	145.928
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.34218
PM7_Total_Energy_ev	-5877.08872
PM7_Electronic_Energy_ev	-61317.46447
PM7_Dipole_Debye	8.73638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.824
PM7_LUMO_Energy_ev	-0.944
PM7_COSMO_Area_square_ang	487.69
PM7_COSMO_Volue_cubic_ang	648.41
PM7_Electron_Affinity_ev	0.944
PM7_Ionization_Energy_ev	7.824
PM7_Energy_Gap_ev	6.88
PM7_Global_Hardness_ev	3.44
PM7_Global_Softness_ev	0.29069767441860467
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-0.86
PM7_Electrophilicity_ev	2.793525581395349
OPENEYE_Name	[3-(dimethylamino)phenyl] (~{N}~{E})-~{N}-(1,5-diisopentyl-2,4-dioxo-8,9-dihydro-1,5-benzodiazepin-3-ylidene)carbamate
SMILES	C1=Cc2c(n(c(=O)c(=NC(=O)Oc3cccc(c3)N(C)C)c(=O)n2CCC(C)C)CCC(C)C)CC1
Canonical_SMILES	CC(CCn1c2C=CCCc2n(c(=O)/c(=NC(=O)Oc2cccc(c2)N(C)C)/c1=O)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/h7,9-12,18-20H,8,13-17H2,1-6H3
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/h7,9-12,18-20H,8,13-17H2,1-6H3/b29-25-
AuxInfo	1/0/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)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;s2;d3;s3;;s4;s5d9;s6d8;d7s8;;;;s13s14;;;;;;;;;s23;s24;s17s18s23;s19s20s24;s9s13s25;s10s14s26;s15w16;s11s21s22;d13;d14;d15;s12s15;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;/rC:3.9567,-.5076,0;3.9596,.4979,0;-5.2558,2.6123,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.7527,3.4766,0;-4.7539,1.7414,0;-3.2507,2.6078,0;2.2192,-.5026,0;2.222,.5029,0;-3.7526,3.4787,0;-3.7487,1.7348,0;.436,-.9143,0;.4384,.9159,0;-2.2494,.8677,0;;1.1217,-4.284,0;2.3203,-5.0345,0;1.1298,4.2899,0;2.3292,5.0392,0;-2.2533,4.3459,0;-3.7539,5.2108,0;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;-1.75,.0013,0;-3.2533,4.3451,0;-.1876,-1.696,0;-.1859,1.6971,0;-1.7487,1.7333,0;-3.2494,.8684,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;-5.7558,2.6134,0;3.0816,-1.5052,0;2.7682,1.3891,0;3.4119,1.3882,0;-5.0024,3.9098,0;-5.0055,1.3094,0;-2.7507,2.609,0;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;-2.2529,3.8459,0;-2.2536,4.8459,0;-1.7533,4.3462,0;-3.3211,5.4611,0;-4.1867,4.9605,0;-4.0042,5.6436,0;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;
Duplicates	CHEMBL101208_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101208_t1.sdf