CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11825_p7 (9548)

Formula C₁₂H₁₉NO₂

MW 209.29

InChIKey FTBQORVNHOIASH-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

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 0.77

logP 1.0656

PSA 64.94

MR 60.5729

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.18391

PM7_Total_Energy_ev -2506.21892

PM7_Electronic_Energy_ev -16779.34022

PM7_Dipole_Debye 11.05181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev 0.718

PM7_COSMO_Area_square_ang 238.49

PM7_COSMO_Volue_cubic_ang 272.74

PM7_Electron_Affinity_ev -0.718

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -4.0175

PM7_Electronigativity_ev 4.0175

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 1.704181844578186

OPENEYE_Name 2-[(1~{R},5~{S},6~{S})-6-(azaniumylmethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate

SMILES C1=C(CC2C1C(C2)(CC(=O)[O-])C[NH3+])CC

Canonical_SMILES CCC1=C[C@@H]2[C@H](C1)C[C@]2(C[NH3+])CC(=O)O

InChI 1/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/f/h13H

InChI_3D 1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/p+1/t9-,10-,12-/m1/s1

AuxInfo 1/1/N:9,10,4,1,5,11,12,2,7,6,3,8,13,14,15/E:(14,15)/F:m/E:m/rA:34cCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s1;s4s5s6;s5s6;;s2s9;s3s8;s8;s12;d3;s3;s1;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-.5881,-.8091,0;;-2.5392,-2.4999,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5392,-.4999,0;-1.5391,.5002,0;-2.5392,-.4999,0;2,-.0002,0;1,-.0001,0;-2.5392,-1.4999,0;-4.2892,-.4999,0;-5.2892,-.4999,0;-3.4052,-2.9999,0;-1.6732,-2.9999,0;-.4337,-1.2847,0;-.7911,1.2659,0;-.1548,1.0591,0;-3.0392,.5002,0;-2.5392,1.0002,0;-1.1347,-.2061,0;-1.6173,.9941,0;1.9999,-.5002,0;2.0001,.4998,0;2.5,-.0003,0;1.0001,.4999,0;.9999,-.5001,0;-3.0392,-1.4999,0;-2.0392,-1.4999,0;-4.2892,-.9999,0;-4.2892,.0001,0;-5.2892,-.9999,0;-5.7892,-.4999,0;-5.2892,.0001,0;

Duplicates DB11825_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11825_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11825_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11825_p7.sdf

Formula	C₁₂H₁₉NO₂
MW	209.29
InChIKey	FTBQORVNHOIASH-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
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	0.77
logP	1.0656
PSA	64.94
MR	60.5729
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.18391
PM7_Total_Energy_ev	-2506.21892
PM7_Electronic_Energy_ev	-16779.34022
PM7_Dipole_Debye	11.05181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	0.718
PM7_COSMO_Area_square_ang	238.49
PM7_COSMO_Volue_cubic_ang	272.74
PM7_Electron_Affinity_ev	-0.718
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-4.0175
PM7_Electronigativity_ev	4.0175
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	1.704181844578186
OPENEYE_Name	2-[(1~{R},5~{S},6~{S})-6-(azaniumylmethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILES	C1=C(CC2C1C(C2)(CC(=O)[O-])C[NH3+])CC
Canonical_SMILES	CCC1=C[C@@H]2[C@H](C1)C[C@]2(C[NH3+])CC(=O)O
InChI	1/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/f/h13H
InChI_3D	1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/p+1/t9-,10-,12-/m1/s1
AuxInfo	1/1/N:9,10,4,1,5,11,12,2,7,6,3,8,13,14,15/E:(14,15)/F:m/E:m/rA:34cCCCCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s1;s4s5s6;s5s6;;s2s9;s3s8;s8;s12;d3;s3;s1;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:-.5881,-.8091,0;;-2.5392,-2.4999,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5392,-.4999,0;-1.5391,.5002,0;-2.5392,-.4999,0;2,-.0002,0;1,-.0001,0;-2.5392,-1.4999,0;-4.2892,-.4999,0;-5.2892,-.4999,0;-3.4052,-2.9999,0;-1.6732,-2.9999,0;-.4337,-1.2847,0;-.7911,1.2659,0;-.1548,1.0591,0;-3.0392,.5002,0;-2.5392,1.0002,0;-1.1347,-.2061,0;-1.6173,.9941,0;1.9999,-.5002,0;2.0001,.4998,0;2.5,-.0003,0;1.0001,.4999,0;.9999,-.5001,0;-3.0392,-1.4999,0;-2.0392,-1.4999,0;-4.2892,-.9999,0;-4.2892,.0001,0;-5.2892,-.9999,0;-5.7892,-.4999,0;-5.2892,.0001,0;
Duplicates	DB11825_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11825_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11825_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11825_p7.sdf