CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111830 (12921)

Formula C₂₃H₃₂N₂O

MW 352.52

InChIKey UKGNTMOVWAOFLA-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 8

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 5.89

logP 6.4966

PSA 41.13

MR 111.896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.67329

PM7_Total_Energy_ev -3925.58533

PM7_Electronic_Energy_ev -36206.65005

PM7_Dipole_Debye 4.17093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev 0.349

PM7_COSMO_Area_square_ang 382.12

PM7_COSMO_Volue_cubic_ang 490.01

PM7_Electron_Affinity_ev -0.349

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 8.901

PM7_Global_Hardness_ev 4.4505

PM7_Global_Softness_ev 0.22469385462307606

PM7_Chemical_Potential_ev -4.1015

PM7_Electronigativity_ev 4.1015

PM7_Back_Donation_Energy_ev -1.112625

PM7_Electrophilicity_ev 1.8899339680934726

OPENEYE_Name 1-(2,6-diisopropylphenyl)-3-(2-methyl-2-phenyl-propyl)urea

SMILES c1ccc(cc1)C(C)(C)CNC(=O)Nc2c(cccc2C(C)C)C(C)C

Canonical_SMILES O=C(Nc1c(cccc1C(C)C)C(C)C)NCC(c1ccccc1)(C)C

InChI 1/C23H32N2O/c1-16(2)19-13-10-14-20(17(3)4)21(19)25-22(26)24-15-23(5,6)18-11-8-7-9-12-18/h7-14,16-17H,15H2,1-6H3,(H2,24,25,26)/f/h24-25H

InChI_3D 1S/C23H32N2O/c1-16(2)19-13-10-14-20(17(3)4)21(19)25-22(26)24-15-23(5,6)18-11-8-7-9-12-18/h7-14,16-17H,15H2,1-6H3,(H2,24,25,26)

AuxInfo 1/1/N:14,15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,22,9,10,11,12,13,23,25,24,26/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;;;;;s10s14s15;s11s16s17;s9s18s19s20;s12s13;s13s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4731,8.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6085,8.5181,0;-3.476,7.0156,0;0,2.0104,0;-1.738,8.0155,0;-2.6055,6.513,0;-1.7321,7.0104,0;-.866,5.5104,0;-1.376,9.3826,0;-.3709,7.6535,0;-3.6106,4.7659,0;-2.6136,3.763,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-.8734,8.5181,0;-2.6106,4.763,0;0,3.0104,0;-.866,6.5104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9061,8.2656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6092,9.0181,0;-3.9094,6.7662,0;-1.8083,9.1314,0;-.9437,9.6339,0;-1.6273,9.8149,0;.0614,7.9048,0;-.8032,7.4023,0;-.1196,7.2213,0;-3.6121,4.2659,0;-3.6092,5.2659,0;-4.1106,4.7674,0;-2.1136,3.7615,0;-3.1136,3.7645,0;-2.6151,3.263,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.4412,8.7694,0;-2.1106,4.7615,0;-.433,6.7604,0;.433,5.2604,0;

Duplicates CHEMBL111830

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111830.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111830.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111830.sdf

Formula	C₂₃H₃₂N₂O
MW	352.52
InChIKey	UKGNTMOVWAOFLA-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	8
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	5.89
logP	6.4966
PSA	41.13
MR	111.896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.67329
PM7_Total_Energy_ev	-3925.58533
PM7_Electronic_Energy_ev	-36206.65005
PM7_Dipole_Debye	4.17093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	0.349
PM7_COSMO_Area_square_ang	382.12
PM7_COSMO_Volue_cubic_ang	490.01
PM7_Electron_Affinity_ev	-0.349
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	8.901
PM7_Global_Hardness_ev	4.4505
PM7_Global_Softness_ev	0.22469385462307606
PM7_Chemical_Potential_ev	-4.1015
PM7_Electronigativity_ev	4.1015
PM7_Back_Donation_Energy_ev	-1.112625
PM7_Electrophilicity_ev	1.8899339680934726
OPENEYE_Name	1-(2,6-diisopropylphenyl)-3-(2-methyl-2-phenyl-propyl)urea
SMILES	c1ccc(cc1)C(C)(C)CNC(=O)Nc2c(cccc2C(C)C)C(C)C
Canonical_SMILES	O=C(Nc1c(cccc1C(C)C)C(C)C)NCC(c1ccccc1)(C)C
InChI	1/C23H32N2O/c1-16(2)19-13-10-14-20(17(3)4)21(19)25-22(26)24-15-23(5,6)18-11-8-7-9-12-18/h7-14,16-17H,15H2,1-6H3,(H2,24,25,26)/f/h24-25H
InChI_3D	1S/C23H32N2O/c1-16(2)19-13-10-14-20(17(3)4)21(19)25-22(26)24-15-23(5,6)18-11-8-7-9-12-18/h7-14,16-17H,15H2,1-6H3,(H2,24,25,26)
AuxInfo	1/1/N:14,15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,22,9,10,11,12,13,23,25,24,26/E:(1,2,3,4)(5,6)(8,9)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;;;;;;;s10s14s15;s11s16s17;s9s18s19s20;s12s13;s13s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4731,8.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6085,8.5181,0;-3.476,7.0156,0;0,2.0104,0;-1.738,8.0155,0;-2.6055,6.513,0;-1.7321,7.0104,0;-.866,5.5104,0;-1.376,9.3826,0;-.3709,7.6535,0;-3.6106,4.7659,0;-2.6136,3.763,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-.8734,8.5181,0;-2.6106,4.763,0;0,3.0104,0;-.866,6.5104,0;0,5.0104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9061,8.2656,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.6092,9.0181,0;-3.9094,6.7662,0;-1.8083,9.1314,0;-.9437,9.6339,0;-1.6273,9.8149,0;.0614,7.9048,0;-.8032,7.4023,0;-.1196,7.2213,0;-3.6121,4.2659,0;-3.6092,5.2659,0;-4.1106,4.7674,0;-2.1136,3.7615,0;-3.1136,3.7645,0;-2.6151,3.263,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.4412,8.7694,0;-2.1106,4.7615,0;-.433,6.7604,0;.433,5.2604,0;
Duplicates	CHEMBL111830
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111830.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111830.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111830.sdf