CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110473 (11319)

Formula C₂₉H₃₆N₂O

MW 428.62

InChIKey VJYPLIUNFFEKMJ-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

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 7.55

logP 8.184

PSA 41.13

MR 136.902

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.29669

PM7_Total_Energy_ev -4716.39527

PM7_Electronic_Energy_ev -48373.26724

PM7_Dipole_Debye 4.21603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 436.64

PM7_COSMO_Volue_cubic_ang 573.85

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.869

PM7_Global_Hardness_ev 3.9345

PM7_Global_Softness_ev 0.25416190113102044

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -0.983625

PM7_Electrophilicity_ev 2.64304997458381

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

SMILES c1ccc2cc(ccc2c1)C3(CCCC3)CNC(=O)Nc4c(cccc4C(C)C)C(C)C

Canonical_SMILES O=C(Nc1c(cccc1C(C)C)C(C)C)NCC1(CCCC1)c1ccc2c(c1)cccc2

InChI 1/C29H36N2O/c1-20(2)25-12-9-13-26(21(3)4)27(25)31-28(32)30-19-29(16-7-8-17-29)24-15-14-22-10-5-6-11-23(22)18-24/h5-6,9-15,18,20-21H,7-8,16-17,19H2,1-4H3,(H2,30,31,32)/f/h30-31H

InChI_3D 1S/C29H36N2O/c1-20(2)25-12-9-13-26(21(3)4)27(25)31-28(32)30-19-29(16-7-8-17-29)24-15-14-22-10-5-6-11-23(22)18-24/h5-6,9-15,18,20-21H,7-8,16-17,19H2,1-4H3,(H2,30,31,32)

AuxInfo 1/1/N:23,24,25,26,1,2,18,19,3,4,5,8,9,6,7,20,21,10,27,28,29,11,12,13,14,15,16,17,22,31,30,32/E:(1,2,3,4)(7,8)(12,13)(16,17)(20,21)(25,26)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;d4s6;d5s10s11;s7d10;s8;d9;d14s15;;;s18;s18;s19;s13s20s21;;;;;s22;s14s23s24;s15s25s26;s16s17;s17s27;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s31;/rC:;0,1.0057,0;11.2415,-2.0511,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;10.6546,-2.8608,0;10.839,-1.1356,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;9.6551,-2.754,0;9.8395,-1.0288,0;9.2425,-1.8374,0;7.0973,-.7372,0;4.988,3.5009,0;5.9413,3.1933,0;4.3992,2.691,0;5.9413,2.1888,0;4.9888,1.8833,0;9.4379,-4.7578,0;8.0414,-4.9807,0;10.0507,.9757,0;8.7328,1.4887,0;5.6978,.2834,0;8.6282,-4.171,0;9.1352,.5733,0;7.5024,-1.6514,0;6.1029,-.6309,0;7.6865,.0708,0;-.4327,-.2506,0;-.4337,1.2544,0;11.7387,-2.1042,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;10.8578,-3.3176,0;11.1342,-.7321,0;2.5999,2.0124,0;5.1909,3.9579,0;4.5549,3.7508,0;6.4385,3.1413,0;6.0446,3.6825,0;4.0274,3.0254,0;4.0281,2.3559,0;6.044,1.6995,0;6.4386,2.2404,0;9.7313,-4.3529,0;9.1445,-5.1626,0;9.8427,-5.0512,0;8.4462,-5.2741,0;7.6365,-4.6873,0;7.7479,-5.3855,0;9.8495,1.4334,0;10.2519,.518,0;10.5084,1.1769,0;8.2751,1.2875,0;9.1905,1.6899,0;8.5316,1.9464,0;5.2407,.0808,0;6.1549,.4859,0;8.2233,-3.8776,0;8.6775,.372,0;7.2078,-2.0554,0;5.8083,-1.0349,0;

Duplicates CHEMBL110473

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110473.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110473.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110473.sdf

Formula	C₂₉H₃₆N₂O
MW	428.62
InChIKey	VJYPLIUNFFEKMJ-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
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	7.55
logP	8.184
PSA	41.13
MR	136.902
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.29669
PM7_Total_Energy_ev	-4716.39527
PM7_Electronic_Energy_ev	-48373.26724
PM7_Dipole_Debye	4.21603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	436.64
PM7_COSMO_Volue_cubic_ang	573.85
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.869
PM7_Global_Hardness_ev	3.9345
PM7_Global_Softness_ev	0.25416190113102044
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-0.983625
PM7_Electrophilicity_ev	2.64304997458381
OPENEYE_Name	1-(2,6-diisopropylphenyl)-3-[[1-(2-naphthyl)cyclopentyl]methyl]urea
SMILES	c1ccc2cc(ccc2c1)C3(CCCC3)CNC(=O)Nc4c(cccc4C(C)C)C(C)C
Canonical_SMILES	O=C(Nc1c(cccc1C(C)C)C(C)C)NCC1(CCCC1)c1ccc2c(c1)cccc2
InChI	1/C29H36N2O/c1-20(2)25-12-9-13-26(21(3)4)27(25)31-28(32)30-19-29(16-7-8-17-29)24-15-14-22-10-5-6-11-23(22)18-24/h5-6,9-15,18,20-21H,7-8,16-17,19H2,1-4H3,(H2,30,31,32)/f/h30-31H
InChI_3D	1S/C29H36N2O/c1-20(2)25-12-9-13-26(21(3)4)27(25)31-28(32)30-19-29(16-7-8-17-29)24-15-14-22-10-5-6-11-23(22)18-24/h5-6,9-15,18,20-21H,7-8,16-17,19H2,1-4H3,(H2,30,31,32)
AuxInfo	1/1/N:23,24,25,26,1,2,18,19,3,4,5,8,9,6,7,20,21,10,27,28,29,11,12,13,14,15,16,17,22,31,30,32/E:(1,2,3,4)(7,8)(12,13)(16,17)(20,21)(25,26)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;d4s6;d5s10s11;s7d10;s8;d9;d14s15;;;s18;s18;s19;s13s20s21;;;;;s22;s14s23s24;s15s25s26;s16s17;s17s27;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s31;/rC:;0,1.0057,0;11.2415,-2.0511,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;10.6546,-2.8608,0;10.839,-1.1356,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;3.4735,1.0079,0;9.6551,-2.754,0;9.8395,-1.0288,0;9.2425,-1.8374,0;7.0973,-.7372,0;4.988,3.5009,0;5.9413,3.1933,0;4.3992,2.691,0;5.9413,2.1888,0;4.9888,1.8833,0;9.4379,-4.7578,0;8.0414,-4.9807,0;10.0507,.9757,0;8.7328,1.4887,0;5.6978,.2834,0;8.6282,-4.171,0;9.1352,.5733,0;7.5024,-1.6514,0;6.1029,-.6309,0;7.6865,.0708,0;-.4327,-.2506,0;-.4337,1.2544,0;11.7387,-2.1042,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;10.8578,-3.3176,0;11.1342,-.7321,0;2.5999,2.0124,0;5.1909,3.9579,0;4.5549,3.7508,0;6.4385,3.1413,0;6.0446,3.6825,0;4.0274,3.0254,0;4.0281,2.3559,0;6.044,1.6995,0;6.4386,2.2404,0;9.7313,-4.3529,0;9.1445,-5.1626,0;9.8427,-5.0512,0;8.4462,-5.2741,0;7.6365,-4.6873,0;7.7479,-5.3855,0;9.8495,1.4334,0;10.2519,.518,0;10.5084,1.1769,0;8.2751,1.2875,0;9.1905,1.6899,0;8.5316,1.9464,0;5.2407,.0808,0;6.1549,.4859,0;8.2233,-3.8776,0;8.6775,.372,0;7.2078,-2.0554,0;5.8083,-1.0349,0;
Duplicates	CHEMBL110473
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110473.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110473.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110473.sdf