CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179208 (95242)

Formula C₁₃H₁₇NO₂

MW 219.28

InChIKey VZWCCPAVZNSCEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 7

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 2.59

logP 3.3631

PSA 52.32

MR 65.6869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.38077

PM7_Total_Energy_ev -2603.09255

PM7_Electronic_Energy_ev -16486.1572

PM7_Dipole_Debye 0.80568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.623

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 266.62

PM7_COSMO_Volue_cubic_ang 287.44

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 8.623

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -4.474

PM7_Electronigativity_ev 4.474

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 2.4122289708363462

OPENEYE_Name [(~{Z})-hex-3-enyl] 2-aminobenzoate

SMILES c1ccc(c(c1)C(=O)OCCC=CCC)N

Canonical_SMILES CC/C=CCCOC(=O)c1ccccc1N

InChI 1/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3

InChI_3D 1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3-

AuxInfo 1/0/N:10,11,7,8,1,2,12,3,4,13,5,6,9,14,15,16/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s5;;s7s10;s8;s12;s6;d9;s9s13;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.205,3.9899,0;4.3404,4.4925,0;1.735,2.0001,0;5.1991,1.9899,0;5.202,2.9899,0;3.4729,3.995,0;2.6054,3.4976,0;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;5.6387,4.2386,0;4.3419,4.9925,0;4.6991,1.9914,0;5.6991,1.9884,0;5.1976,1.4899,0;4.702,2.9914,0;5.702,2.9884,0;3.2242,4.4288,0;3.7217,3.5613,0;2.8542,3.0638,0;2.3567,3.9313,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI179208

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179208.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179208.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179208.sdf

Formula	C₁₃H₁₇NO₂
MW	219.28
InChIKey	VZWCCPAVZNSCEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	7
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	2.59
logP	3.3631
PSA	52.32
MR	65.6869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.38077
PM7_Total_Energy_ev	-2603.09255
PM7_Electronic_Energy_ev	-16486.1572
PM7_Dipole_Debye	0.80568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.623
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	266.62
PM7_COSMO_Volue_cubic_ang	287.44
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	8.623
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-4.474
PM7_Electronigativity_ev	4.474
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	2.4122289708363462
OPENEYE_Name	[(~{Z})-hex-3-enyl] 2-aminobenzoate
SMILES	c1ccc(c(c1)C(=O)OCCC=CCC)N
Canonical_SMILES	CC/C=CCCOC(=O)c1ccccc1N
InChI	1/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3
InChI_3D	1S/C13H17NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9H,2,7,10,14H2,1H3/b4-3-
AuxInfo	1/0/N:10,11,7,8,1,2,12,3,4,13,5,6,9,14,15,16/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s5;;s7s10;s8;s12;s6;d9;s9s13;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;5.205,3.9899,0;4.3404,4.4925,0;1.735,2.0001,0;5.1991,1.9899,0;5.202,2.9899,0;3.4729,3.995,0;2.6054,3.4976,0;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;5.6387,4.2386,0;4.3419,4.9925,0;4.6991,1.9914,0;5.6991,1.9884,0;5.1976,1.4899,0;4.702,2.9914,0;5.702,2.9884,0;3.2242,4.4288,0;3.7217,3.5613,0;2.8542,3.0638,0;2.3567,3.9313,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI179208
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179208.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179208.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179208.sdf