CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00996_p7 (1169)

Formula C₉H₁₇NO₂

MW 171.24

InChIKey UGJMXCAKCUNAIE-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

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 1.61

logP 0.6535

PSA 64.94

MR 48.7399

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.32458

PM7_Total_Energy_ev -2111.85512

PM7_Electronic_Energy_ev -12909.39382

PM7_Dipole_Debye 11.05903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev 0.87

PM7_COSMO_Area_square_ang 197.75

PM7_COSMO_Volue_cubic_ang 220.62

PM7_Electron_Affinity_ev -0.87

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 9.715

PM7_Global_Hardness_ev 4.8575

PM7_Global_Softness_ev 0.2058672156459084

PM7_Chemical_Potential_ev -3.9875

PM7_Electronigativity_ev 3.9875

PM7_Back_Donation_Energy_ev -1.214375

PM7_Electrophilicity_ev 1.6366604477611941

OPENEYE_Name 2-[1-(azaniumylmethyl)cyclohexyl]acetate

SMILES C(=O)(CC1(CCCCC1)C[NH3+])[O-]

Canonical_SMILES [NH3+]CC1(CCCCC1)CC(=O)O

InChI 1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h10H

InChI_3D 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/p+1

AuxInfo 1/1/N:2,3,4,5,6,8,9,1,7,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:29nCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;s7;s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;/rC:-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.1275,3.3488,0;1.7718,4.1135,0;-1.4316,5.0539,0;-2.7563,3.938,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7451,3.6709,0;1.5099,3.0266,0;1.3894,4.4357,0;2.1542,3.7914,0;2.094,4.4959,0;

Duplicates DB00996_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p7.sdf

Formula	C₉H₁₇NO₂
MW	171.24
InChIKey	UGJMXCAKCUNAIE-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
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	1.61
logP	0.6535
PSA	64.94
MR	48.7399
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.32458
PM7_Total_Energy_ev	-2111.85512
PM7_Electronic_Energy_ev	-12909.39382
PM7_Dipole_Debye	11.05903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	0.87
PM7_COSMO_Area_square_ang	197.75
PM7_COSMO_Volue_cubic_ang	220.62
PM7_Electron_Affinity_ev	-0.87
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	9.715
PM7_Global_Hardness_ev	4.8575
PM7_Global_Softness_ev	0.2058672156459084
PM7_Chemical_Potential_ev	-3.9875
PM7_Electronigativity_ev	3.9875
PM7_Back_Donation_Energy_ev	-1.214375
PM7_Electrophilicity_ev	1.6366604477611941
OPENEYE_Name	2-[1-(azaniumylmethyl)cyclohexyl]acetate
SMILES	C(=O)(CC1(CCCCC1)C[NH3+])[O-]
Canonical_SMILES	[NH3+]CC1(CCCCC1)CC(=O)O
InChI	1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h10H
InChI_3D	1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/p+1
AuxInfo	1/1/N:2,3,4,5,6,8,9,1,7,10,11,12/E:(2,3)(4,5)(11,12)/F:m/E:m/rA:29nCCCCCCCCCN+OO-HHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s7;s7;s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;/rC:-1.7718,4.1135,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.1275,3.3488,0;1.7718,4.1135,0;-1.4316,5.0539,0;-2.7563,3.938,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7451,3.6709,0;1.5099,3.0266,0;1.3894,4.4357,0;2.1542,3.7914,0;2.094,4.4959,0;
Duplicates	DB00996_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00996_p7.sdf