CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100618_t0 (649)

Formula C₂₈H₃₉N₅O₃

MW 493.65

InChIKey FOFLPJDCDGPJMV-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.41

logP 5.3086

PSA 84.99

MR 153.506

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.0978

PM7_Total_Energy_ev -5783.47286

PM7_Electronic_Energy_ev -59099.10946

PM7_Dipole_Debye 5.28576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.698

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 506.56

PM7_COSMO_Volue_cubic_ang 635.56

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 7.698

PM7_Energy_Gap_ev 7.166

PM7_Global_Hardness_ev 3.583

PM7_Global_Softness_ev 0.27909572983533354

PM7_Chemical_Potential_ev -4.115

PM7_Electronigativity_ev 4.115

PM7_Back_Donation_Energy_ev -0.89575

PM7_Electrophilicity_ev 2.362995394920458

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

SMILES c1ccc2c(c1)N(C(=O)C(C(=O)N2CCC(C)C)NC(=O)Nc3cccc(c3)N(C)C)CCC(C)C

Canonical_SMILES CC(CCN1C(=O)C(NC(=O)Nc2cccc(c2)N(C)C)C(=O)N(c2c1cccc2)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/h7-13,18-20,25H,14-17H2,1-6H3,(H2,29,30,36)/f/h29-30H

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/h7-13,18-20,25H,14-17H2,1-6H3,(H2,29,30,36)

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)(7,8)(12,13)(14,15)(16,17)(19,20)(23,24)(26,27)(32,33)(34,35)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;;s13s14;;;;;;;;;s23;s24;s17s18s23;s19s20s24;s9s13s25;s10s14s26;s11s15;s15s16;s12s21s22;d13;d14;d15;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;s32;/rC:3.9567,-.5076,0;3.9596,.4979,0;-5.0909,.3831,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.1623,.0121,0;-5.8788,-.2411,0;-4.8014,-1.6011,0;2.2192,-.5026,0;2.222,.5029,0;-4.0135,-.9768,0;-5.7381,-1.2363,0;.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;-7.4516,-1.489,0;-6.376,-2.8466,0;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;-6.5219,-1.8573,0;-.1876,-1.696,0;-.1859,1.6971,0;-2.4477,.2674,0;4.3887,-.7594,0;4.3936,.7462,0;-5.1631,.8779,0;3.0816,-1.5052,0;3.0903,1.506,0;-3.7703,.3225,0;-6.3431,-.0556,0;-4.727,-2.0955,0;-.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;-7.2674,-1.0241,0;-7.6358,-1.9538,0;-7.9164,-1.3048,0;-6.8707,-2.9196,0;-5.8814,-2.7737,0;-6.3031,-3.3413,0;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 CHEMBL100618_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t0.sdf

Formula	C₂₈H₃₉N₅O₃
MW	493.65
InChIKey	FOFLPJDCDGPJMV-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.41
logP	5.3086
PSA	84.99
MR	153.506
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.0978
PM7_Total_Energy_ev	-5783.47286
PM7_Electronic_Energy_ev	-59099.10946
PM7_Dipole_Debye	5.28576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.698
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	506.56
PM7_COSMO_Volue_cubic_ang	635.56
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	7.698
PM7_Energy_Gap_ev	7.166
PM7_Global_Hardness_ev	3.583
PM7_Global_Softness_ev	0.27909572983533354
PM7_Chemical_Potential_ev	-4.115
PM7_Electronigativity_ev	4.115
PM7_Back_Donation_Energy_ev	-0.89575
PM7_Electrophilicity_ev	2.362995394920458
OPENEYE_Name	1-(1,5-diisopentyl-2,4-dioxo-1,5-benzodiazepin-3-yl)-3-[3-(dimethylamino)phenyl]urea
SMILES	c1ccc2c(c1)N(C(=O)C(C(=O)N2CCC(C)C)NC(=O)Nc3cccc(c3)N(C)C)CCC(C)C
Canonical_SMILES	CC(CCN1C(=O)C(NC(=O)Nc2cccc(c2)N(C)C)C(=O)N(c2c1cccc2)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/h7-13,18-20,25H,14-17H2,1-6H3,(H2,29,30,36)/f/h29-30H
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/h7-13,18-20,25H,14-17H2,1-6H3,(H2,29,30,36)
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)(7,8)(12,13)(14,15)(16,17)(19,20)(23,24)(26,27)(32,33)(34,35)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;;s13s14;;;;;;;;;s23;s24;s17s18s23;s19s20s24;s9s13s25;s10s14s26;s11s15;s15s16;s12s21s22;d13;d14;d15;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;s32;/rC:3.9567,-.5076,0;3.9596,.4979,0;-5.0909,.3831,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.1623,.0121,0;-5.8788,-.2411,0;-4.8014,-1.6011,0;2.2192,-.5026,0;2.222,.5029,0;-4.0135,-.9768,0;-5.7381,-1.2363,0;.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;-7.4516,-1.489,0;-6.376,-2.8466,0;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;-6.5219,-1.8573,0;-.1876,-1.696,0;-.1859,1.6971,0;-2.4477,.2674,0;4.3887,-.7594,0;4.3936,.7462,0;-5.1631,.8779,0;3.0816,-1.5052,0;3.0903,1.506,0;-3.7703,.3225,0;-6.3431,-.0556,0;-4.727,-2.0955,0;-.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;-7.2674,-1.0241,0;-7.6358,-1.9538,0;-7.9164,-1.3048,0;-6.8707,-2.9196,0;-5.8814,-2.7737,0;-6.3031,-3.3413,0;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	CHEMBL100618_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100618_t0.sdf