CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13380_p7 (11123)

Formula C₂₀H₂₆NO₃

MW 328.43

InChIKey GUONSMXZEYTWML-XCXVYEFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 1.3888

PSA 50.97

MR 96.0655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.02342

PM7_Total_Energy_ev -3872.57886

PM7_Electronic_Energy_ev -32427.8591

PM7_Dipole_Debye 19.47106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.888

PM7_LUMO_Energy_ev -4.056

PM7_COSMO_Area_square_ang 346.02

PM7_COSMO_Volue_cubic_ang 427.95

PM7_Electron_Affinity_ev 4.056

PM7_Ionization_Energy_ev 11.888

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -7.972

PM7_Electronigativity_ev 7.972

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 8.11450255362615

OPENEYE_Name [2-(2-hydroxy-2,2-diphenyl-acetyl)oxy-1,1-dimethyl-ethyl]-dimethyl-ammonium

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

Canonical_SMILES O=C(C(c1ccccc1)(c1ccccc1)O)OCC([NH+](C)C)(C)C

InChI 1/C20H25NO3/c1-19(2,21(3)4)15-24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3/p+1/fC20H26NO3/h21H/q+1

InChI_3D 1S/C20H25NO3/c1-19(2,21(3)4)15-24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3/p+1

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,11,12,13,20,19,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11s12s13;s14s15s18;s16s17s20;d13;s19;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;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;-3.5,1.8944,0;-4.5,2.8944,0;-2.5,3.8944,0;-3.5,4.8944,0;-2.5,2.8944,0;0,3.7604,0;-3.5,2.8944,0;-3.5,3.8944,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-3,1.8944,0;-4,1.8944,0;-3.5,1.3944,0;-4.5,2.3944,0;-4.5,3.3944,0;-5,2.8944,0;-2.5,3.3944,0;-2.5,4.3944,0;-2,3.8944,0;-3,4.8944,0;-4,4.8944,0;-3.5,5.3944,0;-2.5,3.3944,0;-2.5,2.3944,0;1.25,4.1934,0;-4,3.8944,0;

Duplicates DB13380_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p7.sdf

Formula	C₂₀H₂₆NO₃
MW	328.43
InChIKey	GUONSMXZEYTWML-XCXVYEFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	1.3888
PSA	50.97
MR	96.0655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.02342
PM7_Total_Energy_ev	-3872.57886
PM7_Electronic_Energy_ev	-32427.8591
PM7_Dipole_Debye	19.47106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.888
PM7_LUMO_Energy_ev	-4.056
PM7_COSMO_Area_square_ang	346.02
PM7_COSMO_Volue_cubic_ang	427.95
PM7_Electron_Affinity_ev	4.056
PM7_Ionization_Energy_ev	11.888
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-7.972
PM7_Electronigativity_ev	7.972
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	8.11450255362615
OPENEYE_Name	[2-(2-hydroxy-2,2-diphenyl-acetyl)oxy-1,1-dimethyl-ethyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCC(C)(C)[NH+](C)C)O
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)O)OCC([NH+](C)C)(C)C
InChI	1/C20H25NO3/c1-19(2,21(3)4)15-24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3/p+1/fC20H26NO3/h21H/q+1
InChI_3D	1S/C20H25NO3/c1-19(2,21(3)4)15-24-18(22)20(23,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,23H,15H2,1-4H3/p+1
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,6,7,8,9,10,18,11,12,13,20,19,21,22,23,24/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(16,17)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;s11s12s13;s14s15s18;s16s17s20;d13;s19;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;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;-3.5,1.8944,0;-4.5,2.8944,0;-2.5,3.8944,0;-3.5,4.8944,0;-2.5,2.8944,0;0,3.7604,0;-3.5,2.8944,0;-3.5,3.8944,0;-1.5,4.6264,0;1,3.7604,0;-1.5,2.8944,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-3,1.8944,0;-4,1.8944,0;-3.5,1.3944,0;-4.5,2.3944,0;-4.5,3.3944,0;-5,2.8944,0;-2.5,3.3944,0;-2.5,4.3944,0;-2,3.8944,0;-3,4.8944,0;-4,4.8944,0;-3.5,5.3944,0;-2.5,3.3944,0;-2.5,2.3944,0;1.25,4.1934,0;-4,3.8944,0;
Duplicates	DB13380_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13380_p7.sdf