CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07897_p0 (7402)

Formula C₉H₂₁NO₂

MW 175.27

InChIKey SJEVZMRZAJQYFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 1.2496

PSA 52.49

MR 50.5023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.94728

PM7_Total_Energy_ev -2166.16059

PM7_Electronic_Energy_ev -11792.50619

PM7_Dipole_Debye 1.28744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev 2.459

PM7_COSMO_Area_square_ang 254.36

PM7_COSMO_Volue_cubic_ang 249.07

PM7_Electron_Affinity_ev -2.459

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 11.607

PM7_Global_Hardness_ev 5.8035

PM7_Global_Softness_ev 0.17230981304385284

PM7_Chemical_Potential_ev -3.3445

PM7_Electronigativity_ev 3.3445

PM7_Back_Donation_Energy_ev -1.450875

PM7_Electrophilicity_ev 0.9637012363229086

OPENEYE_Name 8-(hydroxymethylamino)octan-1-ol

SMILES C(CCCCO)CCCNCO

Canonical_SMILES OCCCCCCCCNCO

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:33nCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/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;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4.5,-.866,0;-4,0,0;5,0,0;-5,-1.732,0;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;-4.067,-1.116,0;-4.933,-.616,0;-4.25,.433,0;5.25,.433,0;-4.75,-2.1651,0;

Duplicates DB07897_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p0.sdf

Formula	C₉H₂₁NO₂
MW	175.27
InChIKey	SJEVZMRZAJQYFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	1.2496
PSA	52.49
MR	50.5023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.94728
PM7_Total_Energy_ev	-2166.16059
PM7_Electronic_Energy_ev	-11792.50619
PM7_Dipole_Debye	1.28744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	2.459
PM7_COSMO_Area_square_ang	254.36
PM7_COSMO_Volue_cubic_ang	249.07
PM7_Electron_Affinity_ev	-2.459
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	11.607
PM7_Global_Hardness_ev	5.8035
PM7_Global_Softness_ev	0.17230981304385284
PM7_Chemical_Potential_ev	-3.3445
PM7_Electronigativity_ev	3.3445
PM7_Back_Donation_Energy_ev	-1.450875
PM7_Electrophilicity_ev	0.9637012363229086
OPENEYE_Name	8-(hydroxymethylamino)octan-1-ol
SMILES	C(CCCCO)CCCNCO
Canonical_SMILES	OCCCCCCCCNCO
InChI	1/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2
InChI_3D	1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/rA:33nCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/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;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;4,0,0;-4.5,-.866,0;-4,0,0;5,0,0;-5,-1.732,0;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;-4.067,-1.116,0;-4.933,-.616,0;-4.25,.433,0;5.25,.433,0;-4.75,-2.1651,0;
Duplicates	DB07897_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07897_p0.sdf