CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192895 (2535342)

Formula C₂₁H₂₈N₄O₂

MW 368.48

InChIKey SMSQNJXFQKRJOS-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.6299

PSA 73.47

MR 108.36

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.07851

PM7_Total_Energy_ev -4292.71983

PM7_Electronic_Energy_ev -34873.7589

PM7_Dipole_Debye 3.47177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 423.85

PM7_COSMO_Volue_cubic_ang 469.24

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.7085

PM7_Electronigativity_ev 4.7085

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.677209545948557

OPENEYE_Name 1-butyl-1-[[4-(ethylaminocarbamoyl)phenyl]methyl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)N(Cc2ccc(cc2)C(=O)NNCC)CCCC

Canonical_SMILES CCCCN(C(=O)Nc1ccccc1)Cc1ccc(cc1)C(=O)NNCC

InChI 1/C21H28N4O2/c1-3-5-15-25(21(27)23-19-9-7-6-8-10-19)16-17-11-13-18(14-12-17)20(26)24-22-4-2/h6-14,22H,3-5,15-16H2,1-2H3,(H,23,27)(H,24,26)/f/h23-24H

InChI_3D 1S/C21H28N4O2/c1-3-5-15-25(21(27)23-19-9-7-6-8-10-19)16-17-11-13-18(14-12-17)20(26)24-22-4-2/h6-14,22H,3-5,15-16H2,1-2H3,(H,23,27)(H,24,26)

AuxInfo 1/1/N:15,16,18,20,19,1,2,3,8,9,6,7,4,5,21,17,11,10,12,13,14,24,22,23,25,26,27/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;;;s11;s15;s18;s16;s19;s12s14;s13;s20s23;s14s17s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,7.0181,0;2.61,5.5156,0;.872,6.5155,0;1.7395,5.013,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,6.5156,0;.866,5.5104,0;0,2.0104,0;3.4731,7.0156,0;-.866,3.5104,0;-4.3301,6.5104,0;4.3391,10.5156,0;0,5.0104,0;-3.4641,6.0104,0;-2.5981,5.5104,0;4.3391,9.5156,0;-1.7321,5.0104,0;0,3.0104,0;3.4731,8.0156,0;4.3391,8.5156,0;-.866,4.5104,0;4.3391,6.5156,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,7.5181,0;3.0434,5.2662,0;.4397,6.7668,0;1.7409,4.513,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5801,6.0774,0;-4.0801,6.9434,0;-4.7631,6.7604,0;3.8391,10.5156,0;4.8391,10.5156,0;4.3391,11.0156,0;-.25,5.4434,0;.25,4.5774,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-2.3481,5.9434,0;-2.8481,5.0774,0;4.8391,9.5156,0;3.8391,9.5156,0;-1.9821,4.5774,0;-1.4821,5.4434,0;.433,3.2604,0;3.0401,8.2656,0;4.7721,8.2656,0;

Duplicates CHEMBL5192895

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192895.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192895.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192895.sdf

Formula	C₂₁H₂₈N₄O₂
MW	368.48
InChIKey	SMSQNJXFQKRJOS-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.6299
PSA	73.47
MR	108.36
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.07851
PM7_Total_Energy_ev	-4292.71983
PM7_Electronic_Energy_ev	-34873.7589
PM7_Dipole_Debye	3.47177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	423.85
PM7_COSMO_Volue_cubic_ang	469.24
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.7085
PM7_Electronigativity_ev	4.7085
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.677209545948557
OPENEYE_Name	1-butyl-1-[[4-(ethylaminocarbamoyl)phenyl]methyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)N(Cc2ccc(cc2)C(=O)NNCC)CCCC
Canonical_SMILES	CCCCN(C(=O)Nc1ccccc1)Cc1ccc(cc1)C(=O)NNCC
InChI	1/C21H28N4O2/c1-3-5-15-25(21(27)23-19-9-7-6-8-10-19)16-17-11-13-18(14-12-17)20(26)24-22-4-2/h6-14,22H,3-5,15-16H2,1-2H3,(H,23,27)(H,24,26)/f/h23-24H
InChI_3D	1S/C21H28N4O2/c1-3-5-15-25(21(27)23-19-9-7-6-8-10-19)16-17-11-13-18(14-12-17)20(26)24-22-4-2/h6-14,22H,3-5,15-16H2,1-2H3,(H,23,27)(H,24,26)
AuxInfo	1/1/N:15,16,18,20,19,1,2,3,8,9,6,7,4,5,21,17,11,10,12,13,14,24,22,23,25,26,27/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;;;s11;s15;s18;s16;s19;s12s14;s13;s20s23;s14s17s21;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,7.0181,0;2.61,5.5156,0;.872,6.5155,0;1.7395,5.013,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,6.5156,0;.866,5.5104,0;0,2.0104,0;3.4731,7.0156,0;-.866,3.5104,0;-4.3301,6.5104,0;4.3391,10.5156,0;0,5.0104,0;-3.4641,6.0104,0;-2.5981,5.5104,0;4.3391,9.5156,0;-1.7321,5.0104,0;0,3.0104,0;3.4731,8.0156,0;4.3391,8.5156,0;-.866,4.5104,0;4.3391,6.5156,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,7.5181,0;3.0434,5.2662,0;.4397,6.7668,0;1.7409,4.513,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5801,6.0774,0;-4.0801,6.9434,0;-4.7631,6.7604,0;3.8391,10.5156,0;4.8391,10.5156,0;4.3391,11.0156,0;-.25,5.4434,0;.25,4.5774,0;-3.2141,6.4434,0;-3.7141,5.5774,0;-2.3481,5.9434,0;-2.8481,5.0774,0;4.8391,9.5156,0;3.8391,9.5156,0;-1.9821,4.5774,0;-1.4821,5.4434,0;.433,3.2604,0;3.0401,8.2656,0;4.7721,8.2656,0;
Duplicates	CHEMBL5192895
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192895.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192895.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192895.sdf