CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00379_s0_p7 (370)

Formula C₁₁H₁₈NO

MW 180.27

InChIKey VLPIATFUUWWMKC-VTTBCXQKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 1.3126

PSA 36.87

MR 56.4451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.34412

PM7_Total_Energy_ev -2068.95764

PM7_Electronic_Energy_ev -13051.95667

PM7_Dipole_Debye 16.63321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.96

PM7_LUMO_Energy_ev -3.988

PM7_COSMO_Area_square_ang 230.96

PM7_COSMO_Volue_cubic_ang 250.7

PM7_Electron_Affinity_ev 3.988

PM7_Ionization_Energy_ev 11.96

PM7_Energy_Gap_ev 7.972

PM7_Global_Hardness_ev 3.986

PM7_Global_Softness_ev 0.2508780732563974

PM7_Chemical_Potential_ev -7.974

PM7_Electronigativity_ev 7.974

PM7_Back_Donation_Energy_ev -0.9965

PM7_Electrophilicity_ev 7.976000501756147

OPENEYE_Name [(1~{S})-2-(2,6-dimethylphenoxy)-1-methyl-ethyl]ammonium

SMILES c1cc(c(c(c1)C)OCC(C)[NH3+])C

Canonical_SMILES C[C@@H](COc1c(C)cccc1C)[NH3+]

InChI 1/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/p+1/fC11H18NO/h12H/q+1

InChI_3D 1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,10,4,5,11,6,12,13/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:31cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;;;s9s10;s11;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;-2.5981,5.2604,0;-.866,4.2604,0;-1.7321,4.7604,0;-1.2321,5.6264,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;-.616,4.6934,0;-1.116,3.8274,0;-1.9821,4.3274,0;-1.6651,5.8764,0;-.799,5.3764,0;-.9821,6.0594,0;

Duplicates DB00379_s0_p7;DB07129_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p7.sdf

Formula	C₁₁H₁₈NO
MW	180.27
InChIKey	VLPIATFUUWWMKC-VTTBCXQKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	1.3126
PSA	36.87
MR	56.4451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.34412
PM7_Total_Energy_ev	-2068.95764
PM7_Electronic_Energy_ev	-13051.95667
PM7_Dipole_Debye	16.63321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.96
PM7_LUMO_Energy_ev	-3.988
PM7_COSMO_Area_square_ang	230.96
PM7_COSMO_Volue_cubic_ang	250.7
PM7_Electron_Affinity_ev	3.988
PM7_Ionization_Energy_ev	11.96
PM7_Energy_Gap_ev	7.972
PM7_Global_Hardness_ev	3.986
PM7_Global_Softness_ev	0.2508780732563974
PM7_Chemical_Potential_ev	-7.974
PM7_Electronigativity_ev	7.974
PM7_Back_Donation_Energy_ev	-0.9965
PM7_Electrophilicity_ev	7.976000501756147
OPENEYE_Name	[(1~{S})-2-(2,6-dimethylphenoxy)-1-methyl-ethyl]ammonium
SMILES	c1cc(c(c(c1)C)OCC(C)[NH3+])C
Canonical_SMILES	C[C@@H](COc1c(C)cccc1C)[NH3+]
InChI	1/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/p+1/fC11H18NO/h12H/q+1
InChI_3D	1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,10,4,5,11,6,12,13/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:31cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;s5;;;s9s10;s11;s6s10;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;2.3856,2.3732,0;-2.5981,5.2604,0;-.866,4.2604,0;-1.7321,4.7604,0;-1.2321,5.6264,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.8481,4.8274,0;-2.3481,5.6934,0;-3.0311,5.5104,0;-.616,4.6934,0;-1.116,3.8274,0;-1.9821,4.3274,0;-1.6651,5.8764,0;-.799,5.3764,0;-.9821,6.0594,0;
Duplicates	DB00379_s0_p7;DB07129_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00379_s0_p7.sdf