CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112429 (13626)

Formula C₂₃H₃₀N₂O

MW 350.5

InChIKey DCYJVKSJIBPVJR-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

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 5.72

logP 6.2158

PSA 41.13

MR 109.782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.96679

PM7_Total_Energy_ev -3898.43415

PM7_Electronic_Energy_ev -35152.55934

PM7_Dipole_Debye 4.24729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev 0.342

PM7_COSMO_Area_square_ang 379.5

PM7_COSMO_Volue_cubic_ang 467.31

PM7_Electron_Affinity_ev -0.342

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -4.065

PM7_Electronigativity_ev 4.065

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 1.8747702518720217

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

SMILES c1ccc(cc1)C2(CCCC2)CNC(=O)Nc3c(cccc3C(C)C)C

Canonical_SMILES O=C(Nc1c(C)cccc1C(C)C)NCC1(CCCC1)c1ccccc1

InChI 1/C23H30N2O/c1-17(2)20-13-9-10-18(3)21(20)25-22(26)24-16-23(14-7-8-15-23)19-11-5-4-6-12-19/h4-6,9-13,17H,7-8,14-16H2,1-3H3,(H2,24,25,26)/f/h24-25H

InChI_3D 1S/C23H30N2O/c1-17(2)20-13-9-10-18(3)21(20)25-22(26)24-16-23(14-7-8-15-23)19-11-5-4-6-12-19/h4-6,9-13,17H,7-8,14-16H2,1-3H3,(H2,24,25,26)

AuxInfo 1/1/N:20,21,19,1,2,3,14,15,4,7,5,6,8,16,17,22,23,10,9,11,12,13,18,25,24,26/E:(1,2)(5,6)(7,8)(11,12)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;s14;s14;s15;s9s16s17;s10;;;s18;s11s20s21;s12s13;s13s22;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;5.6561,-.9919,0;-.8675,1.5027,0;.8675,1.5027,0;6.2479,-.1858,0;4.6614,-.8882,0;0,2.0104,0;5.8409,.7334,0;4.2544,.0309,0;4.8421,.8463,0;3.1392,2.553,0;-1.4011,4.5689,0;-.6578,5.2404,0;-.9943,3.6539,0;.2119,4.7379,0;0,3.7604,0;6.4327,1.5394,0;3.1562,-.8601,0;3.3634,1.1291,0;1.74,3.5739,0;3.2598,.1345,0;4.1335,2.4465,0;2.7343,3.4674,0;2.5498,1.7452,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.8585,-1.4491,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.7449,-.2398,0;4.3673,-1.2926,0;-1.6953,4.9732,0;-1.834,4.3189,0;-.3641,5.645,0;-1.0297,5.5746,0;-1.4698,3.4992,0;-.8898,3.1649,0;.687,4.5821,0;.416,5.1944,0;6.8357,1.2435,0;6.0296,1.8353,0;6.7286,1.9425,0;3.6535,-.9119,0;2.6589,-.8083,0;3.1044,-1.3574,0;2.8661,1.1809,0;3.8607,1.0773,0;3.4152,1.6264,0;1.6868,3.0768,0;1.7933,4.0711,0;2.7625,.1863,0;4.4283,2.8504,0;3.0291,3.8713,0;

Duplicates CHEMBL112429

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112429.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112429.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112429.sdf

Formula	C₂₃H₃₀N₂O
MW	350.5
InChIKey	DCYJVKSJIBPVJR-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
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	5.72
logP	6.2158
PSA	41.13
MR	109.782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.96679
PM7_Total_Energy_ev	-3898.43415
PM7_Electronic_Energy_ev	-35152.55934
PM7_Dipole_Debye	4.24729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	0.342
PM7_COSMO_Area_square_ang	379.5
PM7_COSMO_Volue_cubic_ang	467.31
PM7_Electron_Affinity_ev	-0.342
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-4.065
PM7_Electronigativity_ev	4.065
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	1.8747702518720217
OPENEYE_Name	1-(2-isopropyl-6-methyl-phenyl)-3-[(1-phenylcyclopentyl)methyl]urea
SMILES	c1ccc(cc1)C2(CCCC2)CNC(=O)Nc3c(cccc3C(C)C)C
Canonical_SMILES	O=C(Nc1c(C)cccc1C(C)C)NCC1(CCCC1)c1ccccc1
InChI	1/C23H30N2O/c1-17(2)20-13-9-10-18(3)21(20)25-22(26)24-16-23(14-7-8-15-23)19-11-5-4-6-12-19/h4-6,9-13,17H,7-8,14-16H2,1-3H3,(H2,24,25,26)/f/h24-25H
InChI_3D	1S/C23H30N2O/c1-17(2)20-13-9-10-18(3)21(20)25-22(26)24-16-23(14-7-8-15-23)19-11-5-4-6-12-19/h4-6,9-13,17H,7-8,14-16H2,1-3H3,(H2,24,25,26)
AuxInfo	1/1/N:20,21,19,1,2,3,14,15,4,7,5,6,8,16,17,22,23,10,9,11,12,13,18,25,24,26/E:(1,2)(5,6)(7,8)(11,12)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;s14;s14;s15;s9s16s17;s10;;;s18;s11s20s21;s12s13;s13s22;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;5.6561,-.9919,0;-.8675,1.5027,0;.8675,1.5027,0;6.2479,-.1858,0;4.6614,-.8882,0;0,2.0104,0;5.8409,.7334,0;4.2544,.0309,0;4.8421,.8463,0;3.1392,2.553,0;-1.4011,4.5689,0;-.6578,5.2404,0;-.9943,3.6539,0;.2119,4.7379,0;0,3.7604,0;6.4327,1.5394,0;3.1562,-.8601,0;3.3634,1.1291,0;1.74,3.5739,0;3.2598,.1345,0;4.1335,2.4465,0;2.7343,3.4674,0;2.5498,1.7452,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.8585,-1.4491,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.7449,-.2398,0;4.3673,-1.2926,0;-1.6953,4.9732,0;-1.834,4.3189,0;-.3641,5.645,0;-1.0297,5.5746,0;-1.4698,3.4992,0;-.8898,3.1649,0;.687,4.5821,0;.416,5.1944,0;6.8357,1.2435,0;6.0296,1.8353,0;6.7286,1.9425,0;3.6535,-.9119,0;2.6589,-.8083,0;3.1044,-1.3574,0;2.8661,1.1809,0;3.8607,1.0773,0;3.4152,1.6264,0;1.6868,3.0768,0;1.7933,4.0711,0;2.7625,.1863,0;4.4283,2.8504,0;3.0291,3.8713,0;
Duplicates	CHEMBL112429
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112429.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112429.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112429.sdf