CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198692 (2541615)

Formula C₁₁H₁₃NO₂

MW 191.23

InChIKey SEHBIQLFBDRLMB-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.2746

PSA 52.32

MR 53.3359

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.04735

PM7_Total_Energy_ev -2302.58061

PM7_Electronic_Energy_ev -12858.58546

PM7_Dipole_Debye 5.55147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -0.281

PM7_COSMO_Area_square_ang 235.71

PM7_COSMO_Volue_cubic_ang 238.45

PM7_Electron_Affinity_ev 0.281

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 2.553470154610712

OPENEYE_Name 4-(cyclopropylmethoxy)benzamide

SMILES c1cc(ccc1C(=O)N)OCC2CC2

Canonical_SMILES NC(=O)c1ccc(cc1)OCC1CC1

InChI 1/C11H13NO2/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2,(H2,12,13)/f/h12H2

InChI_3D 1S/C11H13NO2/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2,(H2,12,13)

AuxInfo 1/1/N:8,9,1,2,3,4,11,10,5,6,7,12,13,14/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8s9;s10;s7;d7;s6s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2.0396,5.3271,0;-3.0245,5.1538,0;-2.3816,4.3854,0;-.866,3.5104,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0396,5.8271,0;-1.5472,5.2405,0;-3.4577,4.9043,0;-3.1951,5.6238,0;-2.7032,4.0026,0;-.616,3.9434,0;-1.116,3.0774,0;1.299,-1.25,0;.866,-2,0;

Duplicates CHEMBL5198692

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198692.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198692.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198692.sdf

Formula	C₁₁H₁₃NO₂
MW	191.23
InChIKey	SEHBIQLFBDRLMB-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.2746
PSA	52.32
MR	53.3359
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.04735
PM7_Total_Energy_ev	-2302.58061
PM7_Electronic_Energy_ev	-12858.58546
PM7_Dipole_Debye	5.55147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-0.281
PM7_COSMO_Area_square_ang	235.71
PM7_COSMO_Volue_cubic_ang	238.45
PM7_Electron_Affinity_ev	0.281
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	2.553470154610712
OPENEYE_Name	4-(cyclopropylmethoxy)benzamide
SMILES	c1cc(ccc1C(=O)N)OCC2CC2
Canonical_SMILES	NC(=O)c1ccc(cc1)OCC1CC1
InChI	1/C11H13NO2/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2,(H2,12,13)/f/h12H2
InChI_3D	1S/C11H13NO2/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2,(H2,12,13)
AuxInfo	1/1/N:8,9,1,2,3,4,11,10,5,6,7,12,13,14/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8s9;s10;s7;d7;s6s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-2.0396,5.3271,0;-3.0245,5.1538,0;-2.3816,4.3854,0;-.866,3.5104,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.0396,5.8271,0;-1.5472,5.2405,0;-3.4577,4.9043,0;-3.1951,5.6238,0;-2.7032,4.0026,0;-.616,3.9434,0;-1.116,3.0774,0;1.299,-1.25,0;.866,-2,0;
Duplicates	CHEMBL5198692
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198692.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198692.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198692.sdf