CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04620_p7 (4931)

Formula C₆H₁₁NO₂

MW 129.16

InChIKey NILQLFBWTXNUOE-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 -1.79

logP -0.3743

PSA 64.94

MR 34.6169

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.24564

PM7_Total_Energy_ev -1661.9269

PM7_Electronic_Energy_ev -8209.59809

PM7_Dipole_Debye 10.85048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev 0.754

PM7_COSMO_Area_square_ang 157.03

PM7_COSMO_Volue_cubic_ang 159.61

PM7_Electron_Affinity_ev -0.754

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 10.008

PM7_Global_Hardness_ev 5.004

PM7_Global_Softness_ev 0.19984012789768185

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -1.251

PM7_Electrophilicity_ev 1.8048061550759393

OPENEYE_Name 1-azaniumylcyclopentanecarboxylate

SMILES C(=O)(C1(CCCC1)[NH3+])[O-]

Canonical_SMILES OC(=O)C1([NH3+])CCCC1

InChI 1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h7H

InChI_3D 1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/p+1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:20nCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;/rC:-2.9071,.2411,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.185,2.4662,0;-3.7157,.8294,0;-3.0122,-.7533,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;

Duplicates DB04620_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p7.sdf

Formula	C₆H₁₁NO₂
MW	129.16
InChIKey	NILQLFBWTXNUOE-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	-1.79
logP	-0.3743
PSA	64.94
MR	34.6169
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.24564
PM7_Total_Energy_ev	-1661.9269
PM7_Electronic_Energy_ev	-8209.59809
PM7_Dipole_Debye	10.85048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	0.754
PM7_COSMO_Area_square_ang	157.03
PM7_COSMO_Volue_cubic_ang	159.61
PM7_Electron_Affinity_ev	-0.754
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	10.008
PM7_Global_Hardness_ev	5.004
PM7_Global_Softness_ev	0.19984012789768185
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-1.251
PM7_Electrophilicity_ev	1.8048061550759393
OPENEYE_Name	1-azaniumylcyclopentanecarboxylate
SMILES	C(=O)(C1(CCCC1)[NH3+])[O-]
Canonical_SMILES	OC(=O)C1([NH3+])CCCC1
InChI	1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/p+1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:20nCCCCCCN+OO-HHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;/rC:-2.9071,.2411,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.185,2.4662,0;-3.7157,.8294,0;-3.0122,-.7533,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.4356,2.8989,0;
Duplicates	DB04620_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04620_p7.sdf