CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01400 (1572)

Formula C₁₂H₁₉N₂O₂

MW 223.29

InChIKey ALWKGYPQUAPLQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 1.9437

PSA 29.54

MR 65.419

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.10056

PM7_Total_Energy_ev -2686.57342

PM7_Electronic_Energy_ev -17790.9363

PM7_Dipole_Debye 9.21419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.894

PM7_LUMO_Energy_ev -4.008

PM7_COSMO_Area_square_ang 268.27

PM7_COSMO_Volue_cubic_ang 293.98

PM7_Electron_Affinity_ev 4.008

PM7_Ionization_Energy_ev 11.894

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -7.951

PM7_Electronigativity_ev 7.951

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 8.016535759573928

OPENEYE_Name [3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium

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

Canonical_SMILES O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C

InChI 1/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1

InChI_3D 1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,4,5,6,7,13,14,15,16/E:(1,2)(3,4,5)/CRV:14+1/rA:35nCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s7s8s9;s5s10s11s12;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;1.7321,5.0104,0;0,5.0104,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;.866,4.5104,0;1.7328,-.0038,0;1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,4.5774,0;1.4821,5.4434,0;2.1651,5.2604,0;.25,5.4434,0;-.25,4.5774,0;-.433,5.2604,0;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;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;

Duplicates DB01400

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01400.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01400.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01400.sdf

Formula	C₁₂H₁₉N₂O₂
MW	223.29
InChIKey	ALWKGYPQUAPLQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	1.9437
PSA	29.54
MR	65.419
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.10056
PM7_Total_Energy_ev	-2686.57342
PM7_Electronic_Energy_ev	-17790.9363
PM7_Dipole_Debye	9.21419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.894
PM7_LUMO_Energy_ev	-4.008
PM7_COSMO_Area_square_ang	268.27
PM7_COSMO_Volue_cubic_ang	293.98
PM7_Electron_Affinity_ev	4.008
PM7_Ionization_Energy_ev	11.894
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-7.951
PM7_Electronigativity_ev	7.951
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	8.016535759573928
OPENEYE_Name	[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium
SMILES	c1cc(cc(c1)OC(=O)N(C)C)[N+](C)(C)C
Canonical_SMILES	O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C
InChI	1/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
InChI_3D	1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,4,5,6,7,13,14,15,16/E:(1,2)(3,4,5)/CRV:14+1/rA:35nCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;;s7s8s9;s5s10s11s12;d7;s6s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;.866,3.5104,0;1.7321,5.0104,0;0,5.0104,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;.866,4.5104,0;1.7328,-.0038,0;1.7321,3.0104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,4.5774,0;1.4821,5.4434,0;2.1651,5.2604,0;.25,5.4434,0;-.25,4.5774,0;-.433,5.2604,0;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;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;
Duplicates	DB01400
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01400.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01400.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01400.sdf