CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43797_p7 (13282)

Formula C₅H₇NO₂

MW 113.12

InChIKey DGYHPLMPMRKMPD-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 3

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 -2.7

logP -1.2952

PSA 64.94

MR 30.0479

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.01111

PM7_Total_Energy_ev -1483.31564

PM7_Electronic_Energy_ev -6076.56044

PM7_Dipole_Debye 10.55051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.554

PM7_LUMO_Energy_ev 0.435

PM7_COSMO_Area_square_ang 150.18

PM7_COSMO_Volue_cubic_ang 142.87

PM7_Electron_Affinity_ev -0.435

PM7_Ionization_Energy_ev 9.554

PM7_Energy_Gap_ev 9.989

PM7_Global_Hardness_ev 4.9945

PM7_Global_Softness_ev 0.20022024226649315

PM7_Chemical_Potential_ev -4.5595

PM7_Electronigativity_ev 4.5595

PM7_Back_Donation_Energy_ev -1.248625

PM7_Electrophilicity_ev 2.0811933376714387

OPENEYE_Name (2~{S})-2-azaniumylpent-4-ynoate

SMILES C#CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@@H]([NH3+])CC#C

InChI 1/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/f/h6H

InChI_3D 1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:1,2,4,5,3,6,7,8/E:(7,8)/F:m/E:m/rA:15cCCCCCN+OO-HHHHHHH/rB:t1;;s2;s3s4;s5;d3;s3;s1;s4;s4;s5;s6;s6;s6;/rC:;1,0,0;3,-1,0;2,0,0;3,0,0;4,0,0;2.134,-1.5,0;3.866,-1.5,0;-.5,0,0;2,.5,0;2,-.5,0;3,.5,0;4,.5,0;4,-.5,0;4.5,0,0;

Duplicates ChEBI43797_p7;ChEBI143285

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p7.sdf

Formula	C₅H₇NO₂
MW	113.12
InChIKey	DGYHPLMPMRKMPD-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	3
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	-2.7
logP	-1.2952
PSA	64.94
MR	30.0479
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.01111
PM7_Total_Energy_ev	-1483.31564
PM7_Electronic_Energy_ev	-6076.56044
PM7_Dipole_Debye	10.55051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.554
PM7_LUMO_Energy_ev	0.435
PM7_COSMO_Area_square_ang	150.18
PM7_COSMO_Volue_cubic_ang	142.87
PM7_Electron_Affinity_ev	-0.435
PM7_Ionization_Energy_ev	9.554
PM7_Energy_Gap_ev	9.989
PM7_Global_Hardness_ev	4.9945
PM7_Global_Softness_ev	0.20022024226649315
PM7_Chemical_Potential_ev	-4.5595
PM7_Electronigativity_ev	4.5595
PM7_Back_Donation_Energy_ev	-1.248625
PM7_Electrophilicity_ev	2.0811933376714387
OPENEYE_Name	(2~{S})-2-azaniumylpent-4-ynoate
SMILES	C#CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CC#C
InChI	1/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/f/h6H
InChI_3D	1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:1,2,4,5,3,6,7,8/E:(7,8)/F:m/E:m/rA:15cCCCCCN+OO-HHHHHHH/rB:t1;;s2;s3s4;s5;d3;s3;s1;s4;s4;s5;s6;s6;s6;/rC:;1,0,0;3,-1,0;2,0,0;3,0,0;4,0,0;2.134,-1.5,0;3.866,-1.5,0;-.5,0,0;2,.5,0;2,-.5,0;3,.5,0;4,.5,0;4,-.5,0;4.5,0,0;
Duplicates	ChEBI43797_p7;ChEBI143285
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43797_p7.sdf