CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15795_p7 (12621)

Formula C₂₀H₂₆NO₂

MW 312.43

InChIKey JGOAIQNSOGZNBX-HWAVGZBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 2.2864

PSA 30.74

MR 94.9827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.38836

PM7_Total_Energy_ev -3577.45096

PM7_Electronic_Energy_ev -28196.58137

PM7_Dipole_Debye 20.27493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.439

PM7_LUMO_Energy_ev -4.029

PM7_COSMO_Area_square_ang 366.45

PM7_COSMO_Volue_cubic_ang 414.06

PM7_Electron_Affinity_ev 4.029

PM7_Ionization_Energy_ev 11.439

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -7.734

PM7_Electronigativity_ev 7.734

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 8.072166801619433

OPENEYE_Name 2-(2,2-diphenylacetyl)oxyethyl-diethyl-ammonium

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOC(=O)C(c1ccccc1)c1ccccc1)CC

InChI 1/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3/p+1/fC20H26NO2/h21H/q+1

InChI_3D 1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,20,13,21,22,23/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s18;s11s12s13;s16s17s18;d13;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;1,3.7604,0;4.5,6.6264,0;6.5,4.6264,0;4.5,5.6264,0;5.5,4.6264,0;3.5,4.6264,0;2.5,4.6264,0;0,3.7604,0;4.5,4.6264,0;1.5,2.8944,0;1.5,4.6264,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;4,6.6264,0;5,6.6264,0;4.5,7.1264,0;6.5,5.1264,0;6.5,4.1264,0;7,4.6264,0;5,5.6264,0;4,5.6264,0;5.5,4.1264,0;5.5,5.1264,0;3.5,5.1264,0;3.5,4.1264,0;2.5,4.1264,0;2.5,5.1264,0;-.5,3.7604,0;4.5,4.1264,0;

Duplicates DB15795_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p7.sdf

Formula	C₂₀H₂₆NO₂
MW	312.43
InChIKey	JGOAIQNSOGZNBX-HWAVGZBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	2.2864
PSA	30.74
MR	94.9827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.38836
PM7_Total_Energy_ev	-3577.45096
PM7_Electronic_Energy_ev	-28196.58137
PM7_Dipole_Debye	20.27493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.439
PM7_LUMO_Energy_ev	-4.029
PM7_COSMO_Area_square_ang	366.45
PM7_COSMO_Volue_cubic_ang	414.06
PM7_Electron_Affinity_ev	4.029
PM7_Ionization_Energy_ev	11.439
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-7.734
PM7_Electronigativity_ev	7.734
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	8.072166801619433
OPENEYE_Name	2-(2,2-diphenylacetyl)oxyethyl-diethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOC(=O)C(c1ccccc1)c1ccccc1)CC
InChI	1/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3/p+1/fC20H26NO2/h21H/q+1
InChI_3D	1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,19,11,12,20,13,21,22,23/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s18;s11s12s13;s16s17s18;d13;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,7.0233,0;.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.0181,0;.8675,6.0181,0;0,2.0104,0;0,5.5104,0;1,3.7604,0;4.5,6.6264,0;6.5,4.6264,0;4.5,5.6264,0;5.5,4.6264,0;3.5,4.6264,0;2.5,4.6264,0;0,3.7604,0;4.5,4.6264,0;1.5,2.8944,0;1.5,4.6264,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2739,0;1.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,5.7694,0;1.3012,5.7694,0;4,6.6264,0;5,6.6264,0;4.5,7.1264,0;6.5,5.1264,0;6.5,4.1264,0;7,4.6264,0;5,5.6264,0;4,5.6264,0;5.5,4.1264,0;5.5,5.1264,0;3.5,5.1264,0;3.5,4.1264,0;2.5,4.1264,0;2.5,5.1264,0;-.5,3.7604,0;4.5,4.1264,0;
Duplicates	DB15795_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15795_p7.sdf