CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186967 (2528850)

Formula C₁₂H₁₅NO₂

MW 205.26

InChIKey BFGNGDGWDOFCPT-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

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 1.83

logP 2.6647

PSA 52.32

MR 58.1429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.18559

PM7_Total_Energy_ev -2452.71677

PM7_Electronic_Energy_ev -14420.58935

PM7_Dipole_Debye 5.67004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 250.26

PM7_COSMO_Volue_cubic_ang 257.95

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 9.048

PM7_Global_Hardness_ev 4.524

PM7_Global_Softness_ev 0.22104332449160036

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -1.131

PM7_Electrophilicity_ev 2.5262998452696728

OPENEYE_Name 4-(cyclobutylmethoxy)benzamide

SMILES c1cc(ccc1C(=O)N)OCC2CCC2

Canonical_SMILES NC(=O)c1ccc(cc1)OCC1CCC1

InChI 1/C12H15NO2/c13-12(14)10-4-6-11(7-5-10)15-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H2,13,14)/f/h13H2

InChI_3D 1S/C12H15NO2/c13-12(14)10-4-6-11(7-5-10)15-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H2,13,14)

AuxInfo 1/1/N:8,9,10,1,2,3,4,12,11,5,6,7,13,14,15/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9s10;s11;s7;d7;s6s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-3.7476,4.0194,0;-2.8816,3.5194,0;-3.2476,4.8854,0;-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;-4.1806,4.2694,0;-3.9976,3.5864,0;-3.1316,3.0864,0;-2.4486,3.2694,0;-2.9976,5.3184,0;-3.6806,5.1354,0;-2.1316,4.8184,0;-1.116,3.0774,0;-.616,3.9434,0;1.299,-1.25,0;.866,-2,0;

Duplicates CHEMBL5186967

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186967.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186967.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186967.sdf

Formula	C₁₂H₁₅NO₂
MW	205.26
InChIKey	BFGNGDGWDOFCPT-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
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	1.83
logP	2.6647
PSA	52.32
MR	58.1429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.18559
PM7_Total_Energy_ev	-2452.71677
PM7_Electronic_Energy_ev	-14420.58935
PM7_Dipole_Debye	5.67004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	250.26
PM7_COSMO_Volue_cubic_ang	257.95
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	9.048
PM7_Global_Hardness_ev	4.524
PM7_Global_Softness_ev	0.22104332449160036
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-1.131
PM7_Electrophilicity_ev	2.5262998452696728
OPENEYE_Name	4-(cyclobutylmethoxy)benzamide
SMILES	c1cc(ccc1C(=O)N)OCC2CCC2
Canonical_SMILES	NC(=O)c1ccc(cc1)OCC1CCC1
InChI	1/C12H15NO2/c13-12(14)10-4-6-11(7-5-10)15-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H2,13,14)/f/h13H2
InChI_3D	1S/C12H15NO2/c13-12(14)10-4-6-11(7-5-10)15-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H2,13,14)
AuxInfo	1/1/N:8,9,10,1,2,3,4,12,11,5,6,7,13,14,15/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9s10;s11;s7;d7;s6s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-3.7476,4.0194,0;-2.8816,3.5194,0;-3.2476,4.8854,0;-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;-4.1806,4.2694,0;-3.9976,3.5864,0;-3.1316,3.0864,0;-2.4486,3.2694,0;-2.9976,5.3184,0;-3.6806,5.1354,0;-2.1316,4.8184,0;-1.116,3.0774,0;-.616,3.9434,0;1.299,-1.25,0;.866,-2,0;
Duplicates	CHEMBL5186967
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186967.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186967.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186967.sdf