CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112361 (13543)

Formula C₂₄H₃₂N₂O

MW 364.53

InChIKey SDGLYIYTVDBENT-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 7

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 1

XLogP3 0

XLogP 6.22

logP 6.6059

PSA 41.13

MR 114.589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.42631

PM7_Total_Energy_ev -4048.45788

PM7_Electronic_Energy_ev -37299.89807

PM7_Dipole_Debye 3.50223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 397.66

PM7_COSMO_Volue_cubic_ang 485.97

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 8.751

PM7_Global_Hardness_ev 4.3755

PM7_Global_Softness_ev 0.22854530910753057

PM7_Chemical_Potential_ev -4.1865

PM7_Electronigativity_ev 4.1865

PM7_Back_Donation_Energy_ev -1.093875

PM7_Electrophilicity_ev 2.002831933493315

OPENEYE_Name 1-(2-isopropyl-6-methyl-phenyl)-3-[(1-phenylcyclohexyl)methyl]urea

SMILES c1ccc(cc1)C2(CCCCC2)CNC(=O)Nc3c(cccc3C(C)C)C

Canonical_SMILES O=C(Nc1c(C)cccc1C(C)C)NCC1(CCCCC1)c1ccccc1

InChI 1/C24H32N2O/c1-18(2)21-14-10-11-19(3)22(21)26-23(27)25-17-24(15-8-5-9-16-24)20-12-6-4-7-13-20/h4,6-7,10-14,18H,5,8-9,15-17H2,1-3H3,(H2,25,26,27)/f/h25-26H

InChI_3D 1S/C24H32N2O/c1-18(2)21-14-10-11-19(3)22(21)26-23(27)25-17-24(15-8-5-9-16-24)20-12-6-4-7-13-20/h4,6-7,10-14,18H,5,8-9,15-17H2,1-3H3,(H2,25,26,27)

AuxInfo 1/1/N:21,22,20,1,14,2,3,15,16,4,7,5,6,8,17,18,23,24,10,9,11,12,13,19,26,25,27/E:(1,2)(6,7)(8,9)(12,13)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;s14;s14;s15;s16;s9s17s18;s10;;;s19;s11s21s22;s12s13;s13s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.2613,6.206,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2763,6.3787,0;-6.6097,5.2687,0;0,2.0104,0;-4.6332,5.6061,0;-5.9666,4.4961,0;-4.9751,4.6609,0;-3.3498,4.0621,0;1.2953,5.2979,0;.3113,5.4764,0;1.6382,4.3585,0;-.3363,4.7076,0;.9906,3.5898,0;0,3.7604,0;-3.6482,5.7788,0;-7.5138,3.2043,0;-5.6392,2.5073,0;-1.7246,3.4633,0;-6.5765,2.8558,0;-4.3353,3.8923,0;-2.7101,3.2935,0;-3.0041,5.0004,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5812,6.5903,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1041,6.8481,0;-7.1026,5.1845,0;1.7878,5.3842,0;1.2968,5.7979,0;.4841,5.9455,0;-.121,5.7276,0;1.9592,3.9752,0;2.0712,4.6085,0;-.6562,5.0919,0;-.7708,4.4602,0;.8205,3.1196,0;1.4236,3.3398,0;-3.5619,5.2863,0;-3.7345,6.2713,0;-3.1557,5.8651,0;-7.3396,3.6729,0;-7.688,2.7356,0;-7.9825,3.3785,0;-5.8134,2.0386,0;-5.4649,2.976,0;-5.1705,2.3331,0;-1.8095,3.956,0;-1.6397,2.9706,0;-6.7507,2.3871,0;-4.5082,3.4231,0;-2.8829,2.8244,0;

Duplicates CHEMBL112361

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112361.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112361.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112361.sdf

Formula	C₂₄H₃₂N₂O
MW	364.53
InChIKey	SDGLYIYTVDBENT-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	7
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	1
XLogP3	0
XLogP	6.22
logP	6.6059
PSA	41.13
MR	114.589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.42631
PM7_Total_Energy_ev	-4048.45788
PM7_Electronic_Energy_ev	-37299.89807
PM7_Dipole_Debye	3.50223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	397.66
PM7_COSMO_Volue_cubic_ang	485.97
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	8.751
PM7_Global_Hardness_ev	4.3755
PM7_Global_Softness_ev	0.22854530910753057
PM7_Chemical_Potential_ev	-4.1865
PM7_Electronigativity_ev	4.1865
PM7_Back_Donation_Energy_ev	-1.093875
PM7_Electrophilicity_ev	2.002831933493315
OPENEYE_Name	1-(2-isopropyl-6-methyl-phenyl)-3-[(1-phenylcyclohexyl)methyl]urea
SMILES	c1ccc(cc1)C2(CCCCC2)CNC(=O)Nc3c(cccc3C(C)C)C
Canonical_SMILES	O=C(Nc1c(C)cccc1C(C)C)NCC1(CCCCC1)c1ccccc1
InChI	1/C24H32N2O/c1-18(2)21-14-10-11-19(3)22(21)26-23(27)25-17-24(15-8-5-9-16-24)20-12-6-4-7-13-20/h4,6-7,10-14,18H,5,8-9,15-17H2,1-3H3,(H2,25,26,27)/f/h25-26H
InChI_3D	1S/C24H32N2O/c1-18(2)21-14-10-11-19(3)22(21)26-23(27)25-17-24(15-8-5-9-16-24)20-12-6-4-7-13-20/h4,6-7,10-14,18H,5,8-9,15-17H2,1-3H3,(H2,25,26,27)
AuxInfo	1/1/N:21,22,20,1,14,2,3,15,16,4,7,5,6,8,17,18,23,24,10,9,11,12,13,19,26,25,27/E:(1,2)(6,7)(8,9)(12,13)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;s14;s14;s15;s16;s9s17s18;s10;;;s19;s11s21s22;s12s13;s13s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.2613,6.206,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2763,6.3787,0;-6.6097,5.2687,0;0,2.0104,0;-4.6332,5.6061,0;-5.9666,4.4961,0;-4.9751,4.6609,0;-3.3498,4.0621,0;1.2953,5.2979,0;.3113,5.4764,0;1.6382,4.3585,0;-.3363,4.7076,0;.9906,3.5898,0;0,3.7604,0;-3.6482,5.7788,0;-7.5138,3.2043,0;-5.6392,2.5073,0;-1.7246,3.4633,0;-6.5765,2.8558,0;-4.3353,3.8923,0;-2.7101,3.2935,0;-3.0041,5.0004,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5812,6.5903,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1041,6.8481,0;-7.1026,5.1845,0;1.7878,5.3842,0;1.2968,5.7979,0;.4841,5.9455,0;-.121,5.7276,0;1.9592,3.9752,0;2.0712,4.6085,0;-.6562,5.0919,0;-.7708,4.4602,0;.8205,3.1196,0;1.4236,3.3398,0;-3.5619,5.2863,0;-3.7345,6.2713,0;-3.1557,5.8651,0;-7.3396,3.6729,0;-7.688,2.7356,0;-7.9825,3.3785,0;-5.8134,2.0386,0;-5.4649,2.976,0;-5.1705,2.3331,0;-1.8095,3.956,0;-1.6397,2.9706,0;-6.7507,2.3871,0;-4.5082,3.4231,0;-2.8829,2.8244,0;
Duplicates	CHEMBL112361
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112361.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112361.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112361.sdf