CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179207 (95241)

Formula C₁₃H₁₇NO₂

MW 219.28

InChIKey KFEZETDKFSMLMG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 1

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 3.32

logP 3.3395

PSA 52.32

MR 64.0469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.19738

PM7_Total_Energy_ev -2603.93157

PM7_Electronic_Energy_ev -16825.66064

PM7_Dipole_Debye 0.42124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 256.23

PM7_COSMO_Volue_cubic_ang 274.41

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.456

PM7_Electronigativity_ev 4.456

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.3940120569086085

OPENEYE_Name cyclohexyl 2-aminobenzoate

SMILES c1ccc(c(c1)C(=O)OC2CCCCC2)N

Canonical_SMILES O=C(c1ccccc1N)OC1CCCCC1

InChI 1/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2

InChI_3D 1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2

AuxInfo 1/0/N:8,9,10,1,2,11,12,3,4,13,5,6,7,14,15,16/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s11s12;s6;d7;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.9455,5.7591,0;2.96,5.5893,0;4.5898,4.9943,0;2.6153,4.6451,0;4.2451,4.0501,0;3.2561,3.8707,0;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;4.3785,6.0091,0;3.7754,6.2293,0;2.9615,6.0893,0;2.4678,5.6771,0;5.0228,4.7443,0;4.9108,5.3776,0;2.183,4.8964,0;2.292,4.2636,0;4.2465,3.5501,0;4.7376,3.9637,0;3.4275,3.401,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI179207

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179207.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179207.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179207.sdf

Formula	C₁₃H₁₇NO₂
MW	219.28
InChIKey	KFEZETDKFSMLMG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	1
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	3.32
logP	3.3395
PSA	52.32
MR	64.0469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.19738
PM7_Total_Energy_ev	-2603.93157
PM7_Electronic_Energy_ev	-16825.66064
PM7_Dipole_Debye	0.42124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	256.23
PM7_COSMO_Volue_cubic_ang	274.41
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.456
PM7_Electronigativity_ev	4.456
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.3940120569086085
OPENEYE_Name	cyclohexyl 2-aminobenzoate
SMILES	c1ccc(c(c1)C(=O)OC2CCCCC2)N
Canonical_SMILES	O=C(c1ccccc1N)OC1CCCCC1
InChI	1/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2
InChI_3D	1S/C13H17NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7,14H2
AuxInfo	1/0/N:8,9,10,1,2,11,12,3,4,13,5,6,7,14,15,16/E:(2,3)(6,7)/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;s10;s11s12;s6;d7;s7s13;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;3.9455,5.7591,0;2.96,5.5893,0;4.5898,4.9943,0;2.6153,4.6451,0;4.2451,4.0501,0;3.2561,3.8707,0;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;4.3785,6.0091,0;3.7754,6.2293,0;2.9615,6.0893,0;2.4678,5.6771,0;5.0228,4.7443,0;4.9108,5.3776,0;2.183,4.8964,0;2.292,4.2636,0;4.2465,3.5501,0;4.7376,3.9637,0;3.4275,3.401,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI179207
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179207.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179207.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179207.sdf