CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01010 (1183)

Formula C₁₀H₁₆NO

MW 166.24

InChIKey VWLHWLSRQJQWRG-NJPOROLONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 1.979

PSA 20.23

MR 52.658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.65709

PM7_Total_Energy_ev -1918.98554

PM7_Electronic_Energy_ev -11630.34845

PM7_Dipole_Debye 4.90461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.06

PM7_LUMO_Energy_ev -4.184

PM7_COSMO_Area_square_ang 207.3

PM7_COSMO_Volue_cubic_ang 226.57

PM7_Electron_Affinity_ev 4.184

PM7_Ionization_Energy_ev 13.06

PM7_Energy_Gap_ev 8.876

PM7_Global_Hardness_ev 4.438

PM7_Global_Softness_ev 0.22532672374943669

PM7_Chemical_Potential_ev -8.622

PM7_Electronigativity_ev 8.622

PM7_Back_Donation_Energy_ev -1.1095

PM7_Electrophilicity_ev 8.37526858945471

OPENEYE_Name ethyl-(3-hydroxyphenyl)-dimethyl-ammonium

SMILES c1cc(cc(c1)O)[N+](C)(C)CC

Canonical_SMILES CC[N+](c1cccc(c1)O)(C)C

InChI 1/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1/fC10H16NO/h12H/q+1

InChI_3D 1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1

AuxInfo 1/1/N:7,8,9,10,1,2,3,4,5,6,11,12/E:(2,3)/F:m/E:m/CRV:11+1,12-1/rA:28nCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;s5s8s9s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.7303,-1.7344,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;.7989,-.6184,0;1.6642,-1.1197,0;-.433,3.2604,0;

Duplicates DB01010

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01010.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01010.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01010.sdf

Formula	C₁₀H₁₆NO
MW	166.24
InChIKey	VWLHWLSRQJQWRG-NJPOROLONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	1.979
PSA	20.23
MR	52.658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.65709
PM7_Total_Energy_ev	-1918.98554
PM7_Electronic_Energy_ev	-11630.34845
PM7_Dipole_Debye	4.90461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.06
PM7_LUMO_Energy_ev	-4.184
PM7_COSMO_Area_square_ang	207.3
PM7_COSMO_Volue_cubic_ang	226.57
PM7_Electron_Affinity_ev	4.184
PM7_Ionization_Energy_ev	13.06
PM7_Energy_Gap_ev	8.876
PM7_Global_Hardness_ev	4.438
PM7_Global_Softness_ev	0.22532672374943669
PM7_Chemical_Potential_ev	-8.622
PM7_Electronigativity_ev	8.622
PM7_Back_Donation_Energy_ev	-1.1095
PM7_Electrophilicity_ev	8.37526858945471
OPENEYE_Name	ethyl-(3-hydroxyphenyl)-dimethyl-ammonium
SMILES	c1cc(cc(c1)O)[N+](C)(C)CC
Canonical_SMILES	CC[N+](c1cccc(c1)O)(C)C
InChI	1/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1/fC10H16NO/h12H/q+1
InChI_3D	1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1
AuxInfo	1/1/N:7,8,9,10,1,2,3,4,5,6,11,12/E:(2,3)/F:m/E:m/CRV:11+1,12-1/rA:28nCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s7;s5s8s9s10;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.7303,-1.7344,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.1629,-1.985,0;.2976,-1.4837,0;.4797,-2.167,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;.7989,-.6184,0;1.6642,-1.1197,0;-.433,3.2604,0;
Duplicates	DB01010
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01010.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01010.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01010.sdf