CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112066 (13196)

Formula C₂₄H₃₃N₃O

MW 379.54

InChIKey PAOCTPCYNFKYCQ-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 6.4258

PSA 54.02

MR 117.191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.14938

PM7_Total_Energy_ev -4248.02308

PM7_Electronic_Energy_ev -40656.59627

PM7_Dipole_Debye 4.33651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev 0.003

PM7_COSMO_Area_square_ang 395.57

PM7_COSMO_Volue_cubic_ang 508.58

PM7_Electron_Affinity_ev -0.003

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -4.278

PM7_Electronigativity_ev 4.278

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 2.137501051156272

OPENEYE_Name 1-(2,6-diisopropylphenyl)-3-[[1-(3-pyridyl)cyclopentyl]methyl]urea

SMILES c1cc(c(c(c1)C(C)C)NC(=O)NCC2(CCCC2)c3cccnc3)C(C)C

Canonical_SMILES O=C(Nc1c(cccc1C(C)C)C(C)C)NCC1(CCCC1)c1cccnc1

InChI 1/C24H33N3O/c1-17(2)20-10-7-11-21(18(3)4)22(20)27-23(28)26-16-24(12-5-6-13-24)19-9-8-14-25-15-19/h7-11,14-15,17-18H,5-6,12-13,16H2,1-4H3,(H2,26,27,28)/f/h26-27H

InChI_3D 1S/C24H33N3O/c1-17(2)20-10-7-11-21(18(3)4)22(20)27-23(28)26-16-24(12-5-6-13-24)19-9-8-14-25-15-19/h7-11,14-15,17-18H,5-6,12-13,16H2,1-4H3,(H2,26,27,28)

AuxInfo 1/1/N:18,19,20,21,13,14,1,2,3,4,5,15,16,6,7,22,23,24,8,9,10,11,12,17,25,27,26,28/E:(1,2,3,4)(5,6)(10,11)(12,13)(17,18)(20,21)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3d7;s4;d5;d9s10;;;s13;s13;s14;s8s15s16;;;;;s17;s9s18s19;s10s20s21;d6s7;s11s12;s12s22;d12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s26;s27;/rC:.5923,5.9807,0;-.8675,.4975,0;;1.5865,6.0887,0;.1834,5.0681,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.1778,5.2758,0;.7747,4.2552,0;1.7749,4.3549,0;1.957,2.6325,0;1.7301,-1.6214,0;2.6837,-1.3148,0;1.1422,-.8107,0;2.6849,-.3104,0;1.7328,-.0038,0;3.8095,6.459,0;4.0256,4.4707,0;-.5467,3.7515,0;1.2784,2.9337,0;2.139,.91,0;3.9176,5.4649,0;.3658,3.3426,0;0,2.0104,0;2.3632,3.5463,0;2.5452,1.8238,0;.9625,2.5274,0;.2982,6.385,0;-1.3001,.2469,0;0,-.5,0;1.7889,6.5459,0;-.3139,5.0163,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9324,-2.0786,0;1.2967,-1.8707,0;3.1811,-1.2635,0;2.7864,-1.8042,0;.77,-1.1447,0;.7715,-.4752,0;2.7882,.1788,0;3.1822,-.3626,0;4.3066,6.513,0;3.3124,6.405,0;3.7555,6.9561,0;4.5227,4.5247,0;3.5285,4.4167,0;4.0796,3.9737,0;-.3423,4.2078,0;-.7512,3.2952,0;-1.003,3.956,0;1.074,2.4774,0;1.4829,3.39,0;1.7347,2.7293,0;1.6821,1.1131,0;2.5959,.7069,0;4.4146,5.5189,0;.1614,2.8863,0;2.8604,3.5988,0;3.0425,1.8764,0;

Duplicates CHEMBL112066

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112066.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112066.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112066.sdf

Formula	C₂₄H₃₃N₃O
MW	379.54
InChIKey	PAOCTPCYNFKYCQ-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	6.4258
PSA	54.02
MR	117.191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.14938
PM7_Total_Energy_ev	-4248.02308
PM7_Electronic_Energy_ev	-40656.59627
PM7_Dipole_Debye	4.33651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	0.003
PM7_COSMO_Area_square_ang	395.57
PM7_COSMO_Volue_cubic_ang	508.58
PM7_Electron_Affinity_ev	-0.003
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-4.278
PM7_Electronigativity_ev	4.278
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	2.137501051156272
OPENEYE_Name	1-(2,6-diisopropylphenyl)-3-[[1-(3-pyridyl)cyclopentyl]methyl]urea
SMILES	c1cc(c(c(c1)C(C)C)NC(=O)NCC2(CCCC2)c3cccnc3)C(C)C
Canonical_SMILES	O=C(Nc1c(cccc1C(C)C)C(C)C)NCC1(CCCC1)c1cccnc1
InChI	1/C24H33N3O/c1-17(2)20-10-7-11-21(18(3)4)22(20)27-23(28)26-16-24(12-5-6-13-24)19-9-8-14-25-15-19/h7-11,14-15,17-18H,5-6,12-13,16H2,1-4H3,(H2,26,27,28)/f/h26-27H
InChI_3D	1S/C24H33N3O/c1-17(2)20-10-7-11-21(18(3)4)22(20)27-23(28)26-16-24(12-5-6-13-24)19-9-8-14-25-15-19/h7-11,14-15,17-18H,5-6,12-13,16H2,1-4H3,(H2,26,27,28)
AuxInfo	1/1/N:18,19,20,21,13,14,1,2,3,4,5,15,16,6,7,22,23,24,8,9,10,11,12,17,25,27,26,28/E:(1,2,3,4)(5,6)(10,11)(12,13)(17,18)(20,21)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;s3d7;s4;d5;d9s10;;;s13;s13;s14;s8s15s16;;;;;s17;s9s18s19;s10s20s21;d6s7;s11s12;s12s22;d12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s24;s26;s27;/rC:.5923,5.9807,0;-.8675,.4975,0;;1.5865,6.0887,0;.1834,5.0681,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.1778,5.2758,0;.7747,4.2552,0;1.7749,4.3549,0;1.957,2.6325,0;1.7301,-1.6214,0;2.6837,-1.3148,0;1.1422,-.8107,0;2.6849,-.3104,0;1.7328,-.0038,0;3.8095,6.459,0;4.0256,4.4707,0;-.5467,3.7515,0;1.2784,2.9337,0;2.139,.91,0;3.9176,5.4649,0;.3658,3.3426,0;0,2.0104,0;2.3632,3.5463,0;2.5452,1.8238,0;.9625,2.5274,0;.2982,6.385,0;-1.3001,.2469,0;0,-.5,0;1.7889,6.5459,0;-.3139,5.0163,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9324,-2.0786,0;1.2967,-1.8707,0;3.1811,-1.2635,0;2.7864,-1.8042,0;.77,-1.1447,0;.7715,-.4752,0;2.7882,.1788,0;3.1822,-.3626,0;4.3066,6.513,0;3.3124,6.405,0;3.7555,6.9561,0;4.5227,4.5247,0;3.5285,4.4167,0;4.0796,3.9737,0;-.3423,4.2078,0;-.7512,3.2952,0;-1.003,3.956,0;1.074,2.4774,0;1.4829,3.39,0;1.7347,2.7293,0;1.6821,1.1131,0;2.5959,.7069,0;4.4146,5.5189,0;.1614,2.8863,0;2.8604,3.5988,0;3.0425,1.8764,0;
Duplicates	CHEMBL112066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112066.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112066.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112066.sdf