CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101063_t0 (1131)

Formula C₂₆H₃₄N₄O₃

MW 450.58

InChIKey PKSKNVRBWJYWEO-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.3

logP 5.2426

PSA 81.75

MR 139.299

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.86435

PM7_Total_Energy_ev -5284.21143

PM7_Electronic_Energy_ev -51699.59671

PM7_Dipole_Debye 5.34433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 459.02

PM7_COSMO_Volue_cubic_ang 574.37

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 2.64547918972089

OPENEYE_Name 1-(1,5-diisopentyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)NC2C(=O)N(c3ccccc3N(C2=O)CCC(C)C)CCC(C)C

Canonical_SMILES CC(CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2c1cccc2)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/h5-13,18-19,23H,14-17H2,1-4H3,(H2,27,28,33)/f/h27-28H

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/h5-13,18-19,23H,14-17H2,1-4H3,(H2,27,28,33)

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)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(29,30)(31,32)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s13s14;;;;;;;s21;s22;s17s18s21;s19s20s22;s10s13s23;s11s14s24;s12s15;s15s16;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;/rC:-5.8836,-.2391,0;3.9567,-.5076,0;3.9596,.4979,0;-5.7392,-1.2286,0;-5.1025,.3853,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.8041,-1.5975,0;-4.1674,.0164,0;2.2192,-.5026,0;2.222,.5029,0;-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;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;-3.0833,-1.3438,0;-1.3701,-1.0887,0;-.1876,-1.696,0;-.1859,1.6971,0;-2.4477,.2674,0;-6.3488,-.0556,0;4.3887,-.7594,0;4.3936,.7462,0;-6.1311,-1.5391,0;-5.1769,.8798,0;3.0816,-1.5052,0;3.0903,1.506,0;-4.732,-2.0923,0;-3.7769,.3287,0;-.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;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;-3.0096,-1.8384,0;-1.2965,-1.5832,0;

Duplicates CHEMBL101063_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t0.sdf

Formula	C₂₆H₃₄N₄O₃
MW	450.58
InChIKey	PKSKNVRBWJYWEO-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.3
logP	5.2426
PSA	81.75
MR	139.299
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.86435
PM7_Total_Energy_ev	-5284.21143
PM7_Electronic_Energy_ev	-51699.59671
PM7_Dipole_Debye	5.34433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	459.02
PM7_COSMO_Volue_cubic_ang	574.37
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	2.64547918972089
OPENEYE_Name	1-(1,5-diisopentyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)NC2C(=O)N(c3ccccc3N(C2=O)CCC(C)C)CCC(C)C
Canonical_SMILES	CC(CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2c1cccc2)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/h5-13,18-19,23H,14-17H2,1-4H3,(H2,27,28,33)/f/h27-28H
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/h5-13,18-19,23H,14-17H2,1-4H3,(H2,27,28,33)
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)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)(29,30)(31,32)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s13s14;;;;;;;s21;s22;s17s18s21;s19s20s22;s10s13s23;s11s14s24;s12s15;s15s16;d13;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s29;s30;/rC:-5.8836,-.2391,0;3.9567,-.5076,0;3.9596,.4979,0;-5.7392,-1.2286,0;-5.1025,.3853,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.8041,-1.5975,0;-4.1674,.0164,0;2.2192,-.5026,0;2.222,.5029,0;-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;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;-3.0833,-1.3438,0;-1.3701,-1.0887,0;-.1876,-1.696,0;-.1859,1.6971,0;-2.4477,.2674,0;-6.3488,-.0556,0;4.3887,-.7594,0;4.3936,.7462,0;-6.1311,-1.5391,0;-5.1769,.8798,0;3.0816,-1.5052,0;3.0903,1.506,0;-4.732,-2.0923,0;-3.7769,.3287,0;-.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;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;-3.0096,-1.8384,0;-1.2965,-1.5832,0;
Duplicates	CHEMBL101063_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101063_t0.sdf