CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13769_m1 (11553)

Formula C₂₀H₂₈NO

MW 298.45

InChIKey IHFMXHPNVAVTCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

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 4.65

logP 4.279

PSA 9.23

MR 93.0034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.53253

PM7_Total_Energy_ev -3308.90102

PM7_Electronic_Energy_ev -27267.33997

PM7_Dipole_Debye 16.45419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.536

PM7_LUMO_Energy_ev -3.907

PM7_COSMO_Area_square_ang 351.24

PM7_COSMO_Volue_cubic_ang 417.81

PM7_Electron_Affinity_ev 3.907

PM7_Ionization_Energy_ev 11.536

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -7.7215

PM7_Electronigativity_ev 7.7215

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 7.815121542797221

OPENEYE_Name 2-benzhydryloxyethyl-diethyl-methyl-ammonium

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

Canonical_SMILES CC[N+](CCOC(c1ccccc1)c1ccccc1)(CC)C

InChI 1/C20H28NO/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1

InChI_3D 1S/C20H28NO/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1

AuxInfo 1/0/N:13,14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,20,21,22/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:21+1/rA:50nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s14;;s18;s11s12;s15s16s17s18;s19s20;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;s19;s20;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,5.5233,0;.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5181,0;.8675,4.5181,0;0,2.0104,0;0,4.0104,0;4,1.0104,0;4,5.0104,0;5,3.0104,0;4,2.0104,0;4,4.0104,0;3,3.0104,0;2,3.0104,0;0,3.0104,0;4,3.0104,0;1,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,5.7739,0;1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,4.2694,0;1.3012,4.2694,0;4.5,1.0104,0;3.5,1.0104,0;4,.5104,0;3.5,5.0104,0;4.5,5.0104,0;4,5.5104,0;5,3.5104,0;5,2.5104,0;5.5,3.0104,0;3.5,2.0104,0;4.5,2.0104,0;4.5,4.0104,0;3.5,4.0104,0;3,3.5104,0;3,2.5104,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;

Duplicates DB13769_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13769_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13769_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13769_m1.sdf

Formula	C₂₀H₂₈NO
MW	298.45
InChIKey	IHFMXHPNVAVTCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
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	4.65
logP	4.279
PSA	9.23
MR	93.0034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.53253
PM7_Total_Energy_ev	-3308.90102
PM7_Electronic_Energy_ev	-27267.33997
PM7_Dipole_Debye	16.45419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.536
PM7_LUMO_Energy_ev	-3.907
PM7_COSMO_Area_square_ang	351.24
PM7_COSMO_Volue_cubic_ang	417.81
PM7_Electron_Affinity_ev	3.907
PM7_Ionization_Energy_ev	11.536
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-7.7215
PM7_Electronigativity_ev	7.7215
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	7.815121542797221
OPENEYE_Name	2-benzhydryloxyethyl-diethyl-methyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)OCC[N+](C)(CC)CC
Canonical_SMILES	CC[N+](CCOC(c1ccccc1)c1ccccc1)(CC)C
InChI	1/C20H28NO/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1
InChI_3D	1S/C20H28NO/c1-4-21(3,5-2)16-17-22-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20H,4-5,16-17H2,1-3H3/q+1
AuxInfo	1/0/N:13,14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,20,21,22/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:21+1/rA:50nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13;s14;;s18;s11s12;s15s16s17s18;s19s20;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;s19;s20;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,5.5233,0;.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5181,0;.8675,4.5181,0;0,2.0104,0;0,4.0104,0;4,1.0104,0;4,5.0104,0;5,3.0104,0;4,2.0104,0;4,4.0104,0;3,3.0104,0;2,3.0104,0;0,3.0104,0;4,3.0104,0;1,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,5.7739,0;1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,4.2694,0;1.3012,4.2694,0;4.5,1.0104,0;3.5,1.0104,0;4,.5104,0;3.5,5.0104,0;4.5,5.0104,0;4,5.5104,0;5,3.5104,0;5,2.5104,0;5.5,3.0104,0;3.5,2.0104,0;4.5,2.0104,0;4.5,4.0104,0;3.5,4.0104,0;3,3.5104,0;3,2.5104,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;
Duplicates	DB13769_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13769_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13769_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13769_m1.sdf