CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13181 (10921)

Formula C₂₁H₂₈NO₃

MW 342.46

InChIKey HDAMOICMOAXFLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 2.9521

PSA 46.53

MR 99.0552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.90488

PM7_Total_Energy_ev -4022.3764

PM7_Electronic_Energy_ev -33841.26233

PM7_Dipole_Debye 18.94305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.796

PM7_LUMO_Energy_ev -4.063

PM7_COSMO_Area_square_ang 375.42

PM7_COSMO_Volue_cubic_ang 443.79

PM7_Electron_Affinity_ev 4.063

PM7_Ionization_Energy_ev 11.796

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -7.9295

PM7_Electronigativity_ev 7.9295

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 8.130993178585284

OPENEYE_Name diethyl-[2-(2-hydroxy-2,2-diphenyl-acetyl)oxyethyl]-methyl-ammonium

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

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

InChI 1/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1

InChI_3D 1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1

AuxInfo 1/0/N:14,15,16,17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,13,21,22,23,24,25/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:22+1/rA:53nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s14;s15;;s19;s11s12s13;s16s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/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;-4.5,2.6264,0;-4.5,6.6264,0;-5.5,4.6264,0;-4.5,3.6264,0;-4.5,5.6264,0;-3.5,4.6264,0;-2.5,4.6264,0;0,3.7604,0;-4.5,4.6264,0;-1.5,2.8944,0;1,3.7604,0;-1.5,4.6264,0;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;-5,2.6264,0;-4,2.6264,0;-4.5,2.1264,0;-4,6.6264,0;-5,6.6264,0;-4.5,7.1264,0;-5.5,5.1264,0;-5.5,4.1264,0;-6,4.6264,0;-4,3.6264,0;-5,3.6264,0;-5,5.6264,0;-4,5.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;-2.5,4.1264,0;-2.5,5.1264,0;1.25,4.1934,0;

Duplicates DB13181

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13181.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13181.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13181.sdf

Formula	C₂₁H₂₈NO₃
MW	342.46
InChIKey	HDAMOICMOAXFLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	2.9521
PSA	46.53
MR	99.0552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.90488
PM7_Total_Energy_ev	-4022.3764
PM7_Electronic_Energy_ev	-33841.26233
PM7_Dipole_Debye	18.94305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.796
PM7_LUMO_Energy_ev	-4.063
PM7_COSMO_Area_square_ang	375.42
PM7_COSMO_Volue_cubic_ang	443.79
PM7_Electron_Affinity_ev	4.063
PM7_Ionization_Energy_ev	11.796
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-7.9295
PM7_Electronigativity_ev	7.9295
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	8.130993178585284
OPENEYE_Name	diethyl-[2-(2-hydroxy-2,2-diphenyl-acetyl)oxyethyl]-methyl-ammonium
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCC[N+](C)(CC)CC)O
Canonical_SMILES	CC[N+](CCOC(=O)C(c1ccccc1)(c1ccccc1)O)(CC)C
InChI	1/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1
InChI_3D	1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1
AuxInfo	1/0/N:14,15,16,17,18,1,2,3,4,5,6,7,8,9,10,19,20,11,12,13,21,22,23,24,25/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)/CRV:22+1/rA:53nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;s14;s15;;s19;s11s12s13;s16s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/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;-4.5,2.6264,0;-4.5,6.6264,0;-5.5,4.6264,0;-4.5,3.6264,0;-4.5,5.6264,0;-3.5,4.6264,0;-2.5,4.6264,0;0,3.7604,0;-4.5,4.6264,0;-1.5,2.8944,0;1,3.7604,0;-1.5,4.6264,0;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;-5,2.6264,0;-4,2.6264,0;-4.5,2.1264,0;-4,6.6264,0;-5,6.6264,0;-4.5,7.1264,0;-5.5,5.1264,0;-5.5,4.1264,0;-6,4.6264,0;-4,3.6264,0;-5,3.6264,0;-5,5.6264,0;-4,5.6264,0;-3.5,4.1264,0;-3.5,5.1264,0;-2.5,4.1264,0;-2.5,5.1264,0;1.25,4.1934,0;
Duplicates	DB13181
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13181.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13181.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13181.sdf