CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112032 (13153)

Formula C₂₀H₂₄N₂O

MW 308.42

InChIKey MUOLSUHKNWPWAP-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.1741

PSA 41.13

MR 95.0434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.71814

PM7_Total_Energy_ev -3448.63552

PM7_Electronic_Energy_ev -27907.00718

PM7_Dipole_Debye 3.43217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 338.95

PM7_COSMO_Volue_cubic_ang 396.32

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -4.3075

PM7_Electronigativity_ev 4.3075

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.078010555493336

OPENEYE_Name 1-phenyl-3-[(1-phenylcyclohexyl)methyl]urea

SMILES c1ccc(cc1)C2(CCCCC2)CNC(=O)Nc3ccccc3

Canonical_SMILES O=C(Nc1ccccc1)NCC1(CCCCC1)c1ccccc1

InChI 1/C20H24N2O/c23-19(22-18-12-6-2-7-13-18)21-16-20(14-8-3-9-15-20)17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2,(H2,21,22,23)/f/h21-22H

InChI_3D 1S/C20H24N2O/c23-19(22-18-12-6-2-7-13-18)21-16-20(14-8-3-9-15-20)17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2,(H2,21,22,23)

AuxInfo 1/1/N:1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,20,11,12,13,19,22,21,23/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;s11s17s18;s19;s12s13;s13s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s22;/rC:;-6.2613,6.206,0;-.8675,.4975,0;.8675,.4975,0;-6.6097,5.2687,0;-5.2763,6.3787,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9666,4.4961,0;-4.6332,5.6061,0;0,2.0104,0;-4.9751,4.6609,0;-3.3498,4.0621,0;1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;.9906,3.5898,0;-.3363,4.7076,0;0,3.7604,0;-1.7246,3.4633,0;-4.3353,3.8923,0;-2.7101,3.2935,0;-3.0041,5.0004,0;0,-.5,0;-6.5812,6.5903,0;-1.3001,.2469,0;1.3001,.2469,0;-7.1026,5.1845,0;-5.1041,6.8481,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1409,4.0274,0;-4.1407,5.6924,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-1.8095,3.956,0;-1.6397,2.9706,0;-4.5082,3.4231,0;-2.8829,2.8244,0;

Duplicates CHEMBL112032

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112032.sdf

Formula	C₂₀H₂₄N₂O
MW	308.42
InChIKey	MUOLSUHKNWPWAP-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.1741
PSA	41.13
MR	95.0434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.71814
PM7_Total_Energy_ev	-3448.63552
PM7_Electronic_Energy_ev	-27907.00718
PM7_Dipole_Debye	3.43217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	338.95
PM7_COSMO_Volue_cubic_ang	396.32
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-4.3075
PM7_Electronigativity_ev	4.3075
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.078010555493336
OPENEYE_Name	1-phenyl-3-[(1-phenylcyclohexyl)methyl]urea
SMILES	c1ccc(cc1)C2(CCCCC2)CNC(=O)Nc3ccccc3
Canonical_SMILES	O=C(Nc1ccccc1)NCC1(CCCCC1)c1ccccc1
InChI	1/C20H24N2O/c23-19(22-18-12-6-2-7-13-18)21-16-20(14-8-3-9-15-20)17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2,(H2,21,22,23)/f/h21-22H
InChI_3D	1S/C20H24N2O/c23-19(22-18-12-6-2-7-13-18)21-16-20(14-8-3-9-15-20)17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2,(H2,21,22,23)
AuxInfo	1/1/N:1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,20,11,12,13,19,22,21,23/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;s11s17s18;s19;s12s13;s13s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s21;s22;/rC:;-6.2613,6.206,0;-.8675,.4975,0;.8675,.4975,0;-6.6097,5.2687,0;-5.2763,6.3787,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9666,4.4961,0;-4.6332,5.6061,0;0,2.0104,0;-4.9751,4.6609,0;-3.3498,4.0621,0;1.2953,5.2979,0;1.6382,4.3585,0;.3113,5.4764,0;.9906,3.5898,0;-.3363,4.7076,0;0,3.7604,0;-1.7246,3.4633,0;-4.3353,3.8923,0;-2.7101,3.2935,0;-3.0041,5.0004,0;0,-.5,0;-6.5812,6.5903,0;-1.3001,.2469,0;1.3001,.2469,0;-7.1026,5.1845,0;-5.1041,6.8481,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.1409,4.0274,0;-4.1407,5.6924,0;1.2968,5.7979,0;1.7878,5.3842,0;2.0712,4.6085,0;1.9592,3.9752,0;-.121,5.7276,0;.4841,5.9455,0;1.4236,3.3398,0;.8205,3.1196,0;-.7708,4.4602,0;-.6562,5.0919,0;-1.8095,3.956,0;-1.6397,2.9706,0;-4.5082,3.4231,0;-2.8829,2.8244,0;
Duplicates	CHEMBL112032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112032.sdf