CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178980 (95037)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey UCANFCXAKYMFGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 4

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

logP 2.1928

PSA 52.32

MR 51.2659

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.87463

PM7_Total_Energy_ev -2153.06296

PM7_Electronic_Energy_ev -11652.80963

PM7_Dipole_Debye 0.67603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 217.88

PM7_COSMO_Volue_cubic_ang 221.19

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.465657792836399

OPENEYE_Name allyl 2-aminobenzoate

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

Canonical_SMILES C=CCOC(=O)c1ccccc1N

InChI 1/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2

InChI_3D 1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2

AuxInfo 1/0/N:7,8,1,2,3,4,10,5,6,9,11,12,13/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s8;s6;d9;s9s10;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3375,3.4925,0;3.4729,3.995,0;1.735,2.0001,0;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;4.7712,3.7412,0;4.336,2.9925,0;3.4744,4.495,0;2.8542,3.0638,0;2.3567,3.9313,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI178980

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178980.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178980.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178980.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	UCANFCXAKYMFGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	4
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
logP	2.1928
PSA	52.32
MR	51.2659
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.87463
PM7_Total_Energy_ev	-2153.06296
PM7_Electronic_Energy_ev	-11652.80963
PM7_Dipole_Debye	0.67603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	217.88
PM7_COSMO_Volue_cubic_ang	221.19
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.465657792836399
OPENEYE_Name	allyl 2-aminobenzoate
SMILES	c1ccc(c(c1)C(=O)OCC=C)N
Canonical_SMILES	C=CCOC(=O)c1ccccc1N
InChI	1/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
InChI_3D	1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
AuxInfo	1/0/N:7,8,1,2,3,4,10,5,6,9,11,12,13/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s5;s8;s6;d9;s9s10;s1;s2;s3;s4;s7;s7;s8;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.3375,3.4925,0;3.4729,3.995,0;1.735,2.0001,0;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;4.7712,3.7412,0;4.336,2.9925,0;3.4744,4.495,0;2.8542,3.0638,0;2.3567,3.9313,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI178980
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178980.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178980.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178980.sdf