CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07038 (6387)

Formula C₁₃H₁₇NO₂

MW 219.28

InChIKey JSXMFCCPQQJLCR-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.2024

PSA 49.33

MR 64.628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.819

PM7_Total_Energy_ev -2603.96278

PM7_Electronic_Energy_ev -16895.28084

PM7_Dipole_Debye 1.93433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 250.92

PM7_COSMO_Volue_cubic_ang 274.96

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.3870588106826407

OPENEYE_Name 2-(cyclohexylamino)benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC2CCCCC2

Canonical_SMILES OC(=O)c1ccccc1NC1CCCCC1

InChI 1/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)/f/h15H

InChI_3D 1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)

AuxInfo 1/1/N:8,9,10,1,2,11,12,3,4,13,5,6,7,14,15,16/E:(2,3)(6,7)(15,16)/F:8,9,10,1,2,11,12,3,4,13,5,6,7,14,16,15/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s11s12;s6s13;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-2.1994,5.7759,0;-1.2144,5.6032,0;-2.846,5.013,0;-.8725,4.6579,0;-2.504,4.0677,0;-1.5155,3.8854,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.6317,6.0272,0;-2.0279,6.2456,0;-1.2144,6.1032,0;-.7219,5.6895,0;-3.2797,4.7642,0;-3.1659,5.3973,0;-.4395,4.9079,0;-.5503,4.2755,0;-2.507,3.5677,0;-2.9968,3.9828,0;-1.6884,3.4162,0;.433,3.2604,0;2.1717,3.2489,0;

Duplicates DB07038

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07038.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07038.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07038.sdf

Formula	C₁₃H₁₇NO₂
MW	219.28
InChIKey	JSXMFCCPQQJLCR-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.2024
PSA	49.33
MR	64.628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.819
PM7_Total_Energy_ev	-2603.96278
PM7_Electronic_Energy_ev	-16895.28084
PM7_Dipole_Debye	1.93433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	250.92
PM7_COSMO_Volue_cubic_ang	274.96
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.3870588106826407
OPENEYE_Name	2-(cyclohexylamino)benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC2CCCCC2
Canonical_SMILES	OC(=O)c1ccccc1NC1CCCCC1
InChI	1/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)/f/h15H
InChI_3D	1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)
AuxInfo	1/1/N:8,9,10,1,2,11,12,3,4,13,5,6,7,14,15,16/E:(2,3)(6,7)(15,16)/F:8,9,10,1,2,11,12,3,4,13,5,6,7,14,16,15/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s11s12;s6s13;d7;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-2.1994,5.7759,0;-1.2144,5.6032,0;-2.846,5.013,0;-.8725,4.6579,0;-2.504,4.0677,0;-1.5155,3.8854,0;0,3.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-2.6317,6.0272,0;-2.0279,6.2456,0;-1.2144,6.1032,0;-.7219,5.6895,0;-3.2797,4.7642,0;-3.1659,5.3973,0;-.4395,4.9079,0;-.5503,4.2755,0;-2.507,3.5677,0;-2.9968,3.9828,0;-1.6884,3.4162,0;.433,3.2604,0;2.1717,3.2489,0;
Duplicates	DB07038
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07038.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07038.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07038.sdf