CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13630_s0 (11405)

Formula C₁₉H₂₆NO

MW 284.42

InChIKey LBRNZQRZDLLIHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.6932

PSA 9.23

MR 88.1964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.8292

PM7_Total_Energy_ev -3158.97735

PM7_Electronic_Energy_ev -24970.40008

PM7_Dipole_Debye 17.39565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.531

PM7_LUMO_Energy_ev -4.156

PM7_COSMO_Area_square_ang 345.42

PM7_COSMO_Volue_cubic_ang 398.04

PM7_Electron_Affinity_ev 4.156

PM7_Ionization_Energy_ev 11.531

PM7_Energy_Gap_ev 7.375

PM7_Global_Hardness_ev 3.6875

PM7_Global_Softness_ev 0.2711864406779661

PM7_Chemical_Potential_ev -7.8435

PM7_Electronigativity_ev 7.8435

PM7_Back_Donation_Energy_ev -0.921875

PM7_Electrophilicity_ev 8.34176166101695

OPENEYE_Name 2-[(1~{S})-1,2-diphenylethoxy]ethyl-trimethyl-ammonium

SMILES c1ccc(cc1)CC(c2ccccc2)OCC[N+](C)(C)C

Canonical_SMILES C[N+](CCO[C@H](c1ccccc1)Cc1ccccc1)(C)C

InChI 1/C19H26NO/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/q+1

InChI_3D 1S/C19H26NO/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/q+1/t19-/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,17,18,16,11,12,19,20,21/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:20+1/rA:47cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;;s17;s12s16;s13s14s15s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,6.5233,0;.8675,6.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5181,0;.8675,5.5181,0;0,2.0104,0;0,5.0104,0;-5,4.0104,0;-4,3.0104,0;-4,5.0104,0;0,3.0104,0;-3,4.0104,0;-2,4.0104,0;0,4.0104,0;-4,4.0104,0;-1,4.0104,0;0,-.5,0;0,7.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,6.7739,0;1.3001,6.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.2694,0;1.3012,5.2694,0;-5,4.5104,0;-5,3.5104,0;-5.5,4.0104,0;-4.5,3.0104,0;-3.5,3.0104,0;-4,2.5104,0;-3.5,5.0104,0;-4.5,5.0104,0;-4,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-3,4.5104,0;-3,3.5104,0;-2,3.5104,0;-2,4.5104,0;.5,4.0104,0;

Duplicates DB13630_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13630_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13630_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13630_s0.sdf

Formula	C₁₉H₂₆NO
MW	284.42
InChIKey	LBRNZQRZDLLIHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.6932
PSA	9.23
MR	88.1964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.8292
PM7_Total_Energy_ev	-3158.97735
PM7_Electronic_Energy_ev	-24970.40008
PM7_Dipole_Debye	17.39565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.531
PM7_LUMO_Energy_ev	-4.156
PM7_COSMO_Area_square_ang	345.42
PM7_COSMO_Volue_cubic_ang	398.04
PM7_Electron_Affinity_ev	4.156
PM7_Ionization_Energy_ev	11.531
PM7_Energy_Gap_ev	7.375
PM7_Global_Hardness_ev	3.6875
PM7_Global_Softness_ev	0.2711864406779661
PM7_Chemical_Potential_ev	-7.8435
PM7_Electronigativity_ev	7.8435
PM7_Back_Donation_Energy_ev	-0.921875
PM7_Electrophilicity_ev	8.34176166101695
OPENEYE_Name	2-[(1~{S})-1,2-diphenylethoxy]ethyl-trimethyl-ammonium
SMILES	c1ccc(cc1)CC(c2ccccc2)OCC[N+](C)(C)C
Canonical_SMILES	C[N+](CCO[C@H](c1ccccc1)Cc1ccccc1)(C)C
InChI	1/C19H26NO/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/q+1
InChI_3D	1S/C19H26NO/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-13,19H,14-16H2,1-3H3/q+1/t19-/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,17,18,16,11,12,19,20,21/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:20+1/rA:47cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;;s17;s12s16;s13s14s15s17;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,6.5233,0;.8675,6.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5181,0;.8675,5.5181,0;0,2.0104,0;0,5.0104,0;-5,4.0104,0;-4,3.0104,0;-4,5.0104,0;0,3.0104,0;-3,4.0104,0;-2,4.0104,0;0,4.0104,0;-4,4.0104,0;-1,4.0104,0;0,-.5,0;0,7.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,6.7739,0;1.3001,6.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.2694,0;1.3012,5.2694,0;-5,4.5104,0;-5,3.5104,0;-5.5,4.0104,0;-4.5,3.0104,0;-3.5,3.0104,0;-4,2.5104,0;-3.5,5.0104,0;-4.5,5.0104,0;-4,5.5104,0;.5,3.0104,0;-.5,3.0104,0;-3,4.5104,0;-3,3.5104,0;-2,3.5104,0;-2,4.5104,0;.5,4.0104,0;
Duplicates	DB13630_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13630_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13630_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13630_s0.sdf