CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101631 (1741)

Formula C₁₈H₂₁NO₂

MW 283.37

InChIKey BNUQGFGWOKQQNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 3.7132

PSA 40.54

MR 84.136

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.9304

PM7_Total_Energy_ev -3269.95037

PM7_Electronic_Energy_ev -22353.29755

PM7_Dipole_Debye 3.28727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 342.98

PM7_COSMO_Volue_cubic_ang 367.79

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 9.219

PM7_Global_Hardness_ev 4.6095

PM7_Global_Softness_ev 0.21694326933506888

PM7_Chemical_Potential_ev -4.8585

PM7_Electronigativity_ev 4.8585

PM7_Back_Donation_Energy_ev -1.152375

PM7_Electrophilicity_ev 2.5604753498210218

OPENEYE_Name ~{N}-hydroxy-~{N}-methyl-4-(4-phenylbutyl)benzamide

SMILES c1ccc(cc1)CCCCc2ccc(cc2)C(=O)N(C)O

Canonical_SMILES CN(C(=O)c1ccc(cc1)CCCCc1ccccc1)O

InChI 1/C18H21NO2/c1-19(21)18(20)17-13-11-16(12-14-17)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,11-14,21H,5-6,9-10H2,1H3

InChI_3D 1S/C18H21NO2/c1-19(21)18(20)17-13-11-16(12-14-17)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,11-14,21H,5-6,9-10H2,1H3

AuxInfo 1/0/N:14,1,2,3,17,18,6,7,15,16,8,9,4,5,11,12,10,13,19,20,21/E:(3,4)(7,8)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s11;s12;s15;s16s17;s13s14;d13;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,8.5233,0;-.8675,8.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,7.5181,0;-.8675,7.5181,0;0,9.0208,0;0,2.0104,0;0,7.0104,0;0,10.7708,0;-1.7321,10.7708,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-.866,11.2708,0;.866,11.2708,0;-.866,12.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,8.7739,0;-1.3002,8.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,7.2694,0;-1.3012,7.2694,0;-1.4821,10.3378,0;-1.9821,11.2038,0;-2.1651,10.5208,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-1.299,12.5208,0;

Duplicates CHEMBL101631

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101631.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101631.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101631.sdf

Formula	C₁₈H₂₁NO₂
MW	283.37
InChIKey	BNUQGFGWOKQQNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	3.7132
PSA	40.54
MR	84.136
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.9304
PM7_Total_Energy_ev	-3269.95037
PM7_Electronic_Energy_ev	-22353.29755
PM7_Dipole_Debye	3.28727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	342.98
PM7_COSMO_Volue_cubic_ang	367.79
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	9.219
PM7_Global_Hardness_ev	4.6095
PM7_Global_Softness_ev	0.21694326933506888
PM7_Chemical_Potential_ev	-4.8585
PM7_Electronigativity_ev	4.8585
PM7_Back_Donation_Energy_ev	-1.152375
PM7_Electrophilicity_ev	2.5604753498210218
OPENEYE_Name	~{N}-hydroxy-~{N}-methyl-4-(4-phenylbutyl)benzamide
SMILES	c1ccc(cc1)CCCCc2ccc(cc2)C(=O)N(C)O
Canonical_SMILES	CN(C(=O)c1ccc(cc1)CCCCc1ccccc1)O
InChI	1/C18H21NO2/c1-19(21)18(20)17-13-11-16(12-14-17)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,11-14,21H,5-6,9-10H2,1H3
InChI_3D	1S/C18H21NO2/c1-19(21)18(20)17-13-11-16(12-14-17)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,11-14,21H,5-6,9-10H2,1H3
AuxInfo	1/0/N:14,1,2,3,17,18,6,7,15,16,8,9,4,5,11,12,10,13,19,20,21/E:(3,4)(7,8)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s11;s12;s15;s16s17;s13s14;d13;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,8.5233,0;-.8675,8.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,7.5181,0;-.8675,7.5181,0;0,9.0208,0;0,2.0104,0;0,7.0104,0;0,10.7708,0;-1.7321,10.7708,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,5.0104,0;-.866,11.2708,0;.866,11.2708,0;-.866,12.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,8.7739,0;-1.3002,8.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,7.2694,0;-1.3012,7.2694,0;-1.4821,10.3378,0;-1.9821,11.2038,0;-2.1651,10.5208,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-1.299,12.5208,0;
Duplicates	CHEMBL101631
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101631.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101631.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101631.sdf