CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13624_s0_p7 (11399)

Formula C₁₁H₁₈NO

MW 180.27

InChIKey OEHAYUOVELTAPG-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 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 0.8194

PSA 25.84

MR 56.3804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.82325

PM7_Total_Energy_ev -2069.05174

PM7_Electronic_Energy_ev -13118.63184

PM7_Dipole_Debye 11.40315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.919

PM7_LUMO_Energy_ev -3.613

PM7_COSMO_Area_square_ang 230.15

PM7_COSMO_Volue_cubic_ang 252.52

PM7_Electron_Affinity_ev 3.613

PM7_Ionization_Energy_ev 11.919

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -7.766

PM7_Electronigativity_ev 7.766

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 7.261107151456779

OPENEYE_Name [(1~{S})-2-(2-methoxyphenyl)-1-methyl-ethyl]-methyl-ammonium

SMILES c1ccc(c(c1)CC(C)[NH2+]C)OC

Canonical_SMILES C[NH2+][C@H](Cc1ccccc1OC)C

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

InChI_3D 1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/p+1/t9-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,4,10,11,5,6,12,13/F:m/rA:31cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s7s10;s8s11;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;1.6076,4.2326,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;2.1051,3.3651,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;1.1739,3.9839,0;2.0414,4.4813,0;1.3589,4.6663,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;1.6713,3.1164,0;2.5388,3.6138,0;

Duplicates DB13624_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p7.sdf

Formula	C₁₁H₁₈NO
MW	180.27
InChIKey	OEHAYUOVELTAPG-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	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	0.8194
PSA	25.84
MR	56.3804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.82325
PM7_Total_Energy_ev	-2069.05174
PM7_Electronic_Energy_ev	-13118.63184
PM7_Dipole_Debye	11.40315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.919
PM7_LUMO_Energy_ev	-3.613
PM7_COSMO_Area_square_ang	230.15
PM7_COSMO_Volue_cubic_ang	252.52
PM7_Electron_Affinity_ev	3.613
PM7_Ionization_Energy_ev	11.919
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-7.766
PM7_Electronigativity_ev	7.766
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	7.261107151456779
OPENEYE_Name	[(1~{S})-2-(2-methoxyphenyl)-1-methyl-ethyl]-methyl-ammonium
SMILES	c1ccc(c(c1)CC(C)[NH2+]C)OC
Canonical_SMILES	C[NH2+][C@H](Cc1ccccc1OC)C
InChI	1/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/p+1/fC11H18NO/h12H/q+1
InChI_3D	1S/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/p+1/t9-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,4,10,11,5,6,12,13/F:m/rA:31cCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s7s10;s8s11;s6s9;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;1.6076,4.2326,0;-.866,3.5104,0;1.735,2.0001,0;2.6025,2.4976,0;2.1051,3.3651,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7187,2.5613,0;3.2213,3.4288,0;3.9037,3.2437,0;1.1739,3.9839,0;2.0414,4.4813,0;1.3589,4.6663,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;1.6713,3.1164,0;2.5388,3.6138,0;
Duplicates	DB13624_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13624_s0_p7.sdf