CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2645_m3_s0_p7 (731)

Formula C₉H₁₁NO₂

MW 165.19

InChIKey COLNVLDHVKWLRT-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.42

logP -0.0758

PSA 64.94

MR 46.7589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.19432

PM7_Total_Energy_ev -2029.99665

PM7_Electronic_Energy_ev -10718.89483

PM7_Dipole_Debye 11.20858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 197.95

PM7_COSMO_Volue_cubic_ang 205.81

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.812

PM7_Global_Hardness_ev 4.406

PM7_Global_Softness_ev 0.22696323195642307

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.1015

PM7_Electrophilicity_ev 2.8076118928733544

OPENEYE_Name (2~{S})-2-azaniumyl-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1ccccc1

InChI 1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/f/h10H

InChI_3D 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:23cCCCCCCCCCN+OO-HHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-.134,4.5104,0;-1.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;

Duplicates ChEBI2645_m3_s0_p7;ChEBI16998_p7;ChEBI32486_p7;ChEBI32494_p7;ChEBI32504_s0_p7;ChEBI57981;ChEBI58095;ChEBI76052_s0_p7;ChEBI176650_p7;ChEBI178064_p7;ChEBI192084_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p7.sdf

Formula	C₉H₁₁NO₂
MW	165.19
InChIKey	COLNVLDHVKWLRT-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.42
logP	-0.0758
PSA	64.94
MR	46.7589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.19432
PM7_Total_Energy_ev	-2029.99665
PM7_Electronic_Energy_ev	-10718.89483
PM7_Dipole_Debye	11.20858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	197.95
PM7_COSMO_Volue_cubic_ang	205.81
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.812
PM7_Global_Hardness_ev	4.406
PM7_Global_Softness_ev	0.22696323195642307
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.1015
PM7_Electrophilicity_ev	2.8076118928733544
OPENEYE_Name	(2~{S})-2-azaniumyl-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1ccccc1
InChI	1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/f/h10H
InChI_3D	1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:23cCCCCCCCCCN+OO-HHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s1;s2;s3;s4;s5;s8;s8;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.0104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-.134,4.5104,0;-1.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;
Duplicates	ChEBI2645_m3_s0_p7;ChEBI16998_p7;ChEBI32486_p7;ChEBI32494_p7;ChEBI32504_s0_p7;ChEBI57981;ChEBI58095;ChEBI76052_s0_p7;ChEBI176650_p7;ChEBI178064_p7;ChEBI192084_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2645_m3_s0_p7.sdf