CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07897_p7 (7403)

Formula C₉H₂₂NO₂

MW 176.28

InChIKey SJEVZMRZAJQYFZ-VSNBYOGRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 11

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP -0.1675

PSA 57.07

MR 51.76

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.88667

PM7_Total_Energy_ev -2173.07473

PM7_Electronic_Energy_ev -12065.42299

PM7_Dipole_Debye 19.73229

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.084

PM7_LUMO_Energy_ev -4.301

PM7_COSMO_Area_square_ang 257.25

PM7_COSMO_Volue_cubic_ang 252.89

PM7_Electron_Affinity_ev 4.301

PM7_Ionization_Energy_ev 12.084

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -8.1925

PM7_Electronigativity_ev 8.1925

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 8.623545708595657

OPENEYE_Name hydroxymethyl(8-hydroxyoctyl)ammonium

SMILES C(CCCCO)CCC[NH2+]CO

Canonical_SMILES OCCCCCCCC[NH2+]CO

InChI 1/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2/p+1/fC9H22NO2/h10H/q+1

InChI_3D 1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:34nCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;;s7s9;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-5,0,0;-4,0,0;5,0,0;-6,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-5,-.5,0;-5,.5,0;-4,-.5,0;5.25,.433,0;-6.25,-.433,0;-4,.5,0;

Duplicates DB07897_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p7.sdf

Formula	C₉H₂₂NO₂
MW	176.28
InChIKey	SJEVZMRZAJQYFZ-VSNBYOGRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	11
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	-0.1675
PSA	57.07
MR	51.76
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.88667
PM7_Total_Energy_ev	-2173.07473
PM7_Electronic_Energy_ev	-12065.42299
PM7_Dipole_Debye	19.73229
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.084
PM7_LUMO_Energy_ev	-4.301
PM7_COSMO_Area_square_ang	257.25
PM7_COSMO_Volue_cubic_ang	252.89
PM7_Electron_Affinity_ev	4.301
PM7_Ionization_Energy_ev	12.084
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-8.1925
PM7_Electronigativity_ev	8.1925
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	8.623545708595657
OPENEYE_Name	hydroxymethyl(8-hydroxyoctyl)ammonium
SMILES	C(CCCCO)CCC[NH2+]CO
Canonical_SMILES	OCCCCCCCC[NH2+]CO
InChI	1/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2/p+1/fC9H22NO2/h10H/q+1
InChI_3D	1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/F:m/rA:34nCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;;s7s9;s8;s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s10;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-5,0,0;-4,0,0;5,0,0;-6,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4,.5,0;4,-.5,0;-5,-.5,0;-5,.5,0;-4,-.5,0;5.25,.433,0;-6.25,-.433,0;-4,.5,0;
Duplicates	DB07897_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p7.sdf