CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101063_t1 (1132)

Formula C₂₆H₃₄N₄O₃

MW 450.58

InChIKey VYHCJKUMCNLHIF-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 9

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 3.76

logP 4.2674

PSA 85.46

MR 134.535

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.49106

PM7_Total_Energy_ev -5282.80225

PM7_Electronic_Energy_ev -52255.32469

PM7_Dipole_Debye 5.6571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.432

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 450.06

PM7_COSMO_Volue_cubic_ang 580.11

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.432

PM7_Energy_Gap_ev 7.395

PM7_Global_Hardness_ev 3.6975

PM7_Global_Softness_ev 0.2704530087897228

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -0.924375

PM7_Electrophilicity_ev 3.0311683908045977

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

SMILES c1ccc(cc1)NC(=O)N=c2c(=O)n(c3c(n(c2=O)CCC(C)C)CCC=C3)CCC(C)C

Canonical_SMILES CC(CCn1c2C=CCCc2n(c(=O)/c(=NC(=O)Nc2ccccc2)/c1=O)CCC(C)C)C

InChI 1/C26H34N4O3/c1-18(2)14-16-29-21-12-8-9-13-22(21)30(17-15-19(3)4)25(32)23(24(29)31)28-26(33)27-20-10-6-5-7-11-20/h5-8,10-12,18-19H,9,13-17H2,1-4H3,(H,27,33)/f/h27H

InChI_3D 1S/C26H34N4O3/c1-18(2)14-16-29-21-12-8-9-13-22(21)30(17-15-19(3)4)25(32)23(24(29)31)28-26(33)27-20-10-6-5-7-11-20/h5-8,10-12,18-19H,9,13-17H2,1-4H3,(H,27,33)/b28-23-

AuxInfo 1/1/N:17,18,19,20,1,4,5,2,3,8,9,6,7,21,22,23,24,25,26,12,10,11,16,13,14,15,29,30,27,28,31,32,33/E:(1,2)(3,4)(6,7)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1;d2;s3;s4;d5;s6;s7d10;d8s9;;;;s13s14;;;;;;;s21;s22;s17s18s21;s19s20s22;s10s13s23;s11s14s24;s12s15;s15w16;d13;d14;d15;s1;s2;s3;s3;s4;s5;s6;s7;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;/rC:-4.7577,-3.4696,0;3.9567,-.5076,0;3.9596,.4979,0;-5.2596,-2.6047,0;-3.7577,-3.4733,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.7564,-1.7345,0;-3.2545,-2.6031,0;2.2192,-.5026,0;2.222,.5029,0;-3.7513,-1.7293,0;.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;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;-.1876,-1.696,0;-.1859,1.6971,0;-1.7513,-1.7308,0;-5.008,-3.9025,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;-5.7596,-2.605,0;-3.5086,-3.9068,0;3.0816,-1.5052,0;2.7682,1.3891,0;3.4119,1.3882,0;-5.0074,-1.3021,0;-2.7545,-2.605,0;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;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 CHEMBL101063_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t1.sdf

Formula	C₂₆H₃₄N₄O₃
MW	450.58
InChIKey	VYHCJKUMCNLHIF-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	9
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	3.76
logP	4.2674
PSA	85.46
MR	134.535
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.49106
PM7_Total_Energy_ev	-5282.80225
PM7_Electronic_Energy_ev	-52255.32469
PM7_Dipole_Debye	5.6571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.432
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	450.06
PM7_COSMO_Volue_cubic_ang	580.11
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.432
PM7_Energy_Gap_ev	7.395
PM7_Global_Hardness_ev	3.6975
PM7_Global_Softness_ev	0.2704530087897228
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-0.924375
PM7_Electrophilicity_ev	3.0311683908045977
OPENEYE_Name	(1~{E})-1-(1,5-diisopentyl-2,4-dioxo-8,9-dihydro-1,5-benzodiazepin-3-ylidene)-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)N=c2c(=O)n(c3c(n(c2=O)CCC(C)C)CCC=C3)CCC(C)C
Canonical_SMILES	CC(CCn1c2C=CCCc2n(c(=O)/c(=NC(=O)Nc2ccccc2)/c1=O)CCC(C)C)C
InChI	1/C26H34N4O3/c1-18(2)14-16-29-21-12-8-9-13-22(21)30(17-15-19(3)4)25(32)23(24(29)31)28-26(33)27-20-10-6-5-7-11-20/h5-8,10-12,18-19H,9,13-17H2,1-4H3,(H,27,33)/f/h27H
InChI_3D	1S/C26H34N4O3/c1-18(2)14-16-29-21-12-8-9-13-22(21)30(17-15-19(3)4)25(32)23(24(29)31)28-26(33)27-20-10-6-5-7-11-20/h5-8,10-12,18-19H,9,13-17H2,1-4H3,(H,27,33)/b28-23-
AuxInfo	1/1/N:17,18,19,20,1,4,5,2,3,8,9,6,7,21,22,23,24,25,26,12,10,11,16,13,14,15,29,30,27,28,31,32,33/E:(1,2)(3,4)(6,7)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1;d2;s3;s4;d5;s6;s7d10;d8s9;;;;s13s14;;;;;;;s21;s22;s17s18s21;s19s20s22;s10s13s23;s11s14s24;s12s15;s15w16;d13;d14;d15;s1;s2;s3;s3;s4;s5;s6;s7;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;/rC:-4.7577,-3.4696,0;3.9567,-.5076,0;3.9596,.4979,0;-5.2596,-2.6047,0;-3.7577,-3.4733,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.7564,-1.7345,0;-3.2545,-2.6031,0;2.2192,-.5026,0;2.222,.5029,0;-3.7513,-1.7293,0;.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;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;-.1876,-1.696,0;-.1859,1.6971,0;-1.7513,-1.7308,0;-5.008,-3.9025,0;4.3887,-.7594,0;4.1326,.967,0;4.4517,.4093,0;-5.7596,-2.605,0;-3.5086,-3.9068,0;3.0816,-1.5052,0;2.7682,1.3891,0;3.4119,1.3882,0;-5.0074,-1.3021,0;-2.7545,-2.605,0;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;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	CHEMBL101063_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t1.sdf