CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01562_p7 (1784)

Formula C₂₁H₂₆NO₂

MW 324.44

InChIKey BVURVTVDNWSNFN-YWAZNRPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

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 4.15

logP 3.9356

PSA 30.74

MR 101.179

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.43251

PM7_Total_Energy_ev -3700.97022

PM7_Electronic_Energy_ev -30231.50818

PM7_Dipole_Debye 5.52345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.412

PM7_LUMO_Energy_ev -3.617

PM7_COSMO_Area_square_ang 363.66

PM7_COSMO_Volue_cubic_ang 421.1

PM7_Electron_Affinity_ev 3.617

PM7_Ionization_Energy_ev 12.412

PM7_Energy_Gap_ev 8.795

PM7_Global_Hardness_ev 4.3975

PM7_Global_Softness_ev 0.2274019329164298

PM7_Chemical_Potential_ev -8.0145

PM7_Electronigativity_ev 8.0145

PM7_Back_Donation_Energy_ev -1.099375

PM7_Electrophilicity_ev 7.303264383172257

OPENEYE_Name [4-phenyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] acetate

SMILES c1ccc(cc1)C2(CC[NH+](CC2)CCc3ccccc3)OC(=O)C

Canonical_SMILES CC(=O)O[C@@]1(CC[N@H+](CC1)CCc1ccccc1)c1ccccc1

InChI 1/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3/p+1/fC21H26NO2/h22H/q+1

InChI_3D 1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3/p+1

AuxInfo 1/1/N:19,2,1,5,6,3,4,9,10,7,8,20,14,15,21,16,17,13,12,11,18,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s14s15;s13;s12;s20;s16s17s21;d13;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;/rC:2.4144,-2.883,0;-3.7114,6.4158,0;1.4298,-3.0585,0;2.76,-1.9446,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.7506,-1.9356,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;2.7354,-3.2663,0;-4.0335,6.7982,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-2.558,7.0647,0;-4.5467,5.3894,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.3673,-2.2567,0;-3.1339,-1.6146,0;-3.0716,-2.319,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB01562_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p7.sdf

Formula	C₂₁H₂₆NO₂
MW	324.44
InChIKey	BVURVTVDNWSNFN-YWAZNRPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
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	4.15
logP	3.9356
PSA	30.74
MR	101.179
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.43251
PM7_Total_Energy_ev	-3700.97022
PM7_Electronic_Energy_ev	-30231.50818
PM7_Dipole_Debye	5.52345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.412
PM7_LUMO_Energy_ev	-3.617
PM7_COSMO_Area_square_ang	363.66
PM7_COSMO_Volue_cubic_ang	421.1
PM7_Electron_Affinity_ev	3.617
PM7_Ionization_Energy_ev	12.412
PM7_Energy_Gap_ev	8.795
PM7_Global_Hardness_ev	4.3975
PM7_Global_Softness_ev	0.2274019329164298
PM7_Chemical_Potential_ev	-8.0145
PM7_Electronigativity_ev	8.0145
PM7_Back_Donation_Energy_ev	-1.099375
PM7_Electrophilicity_ev	7.303264383172257
OPENEYE_Name	[4-phenyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] acetate
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)CCc3ccccc3)OC(=O)C
Canonical_SMILES	CC(=O)O[C@@]1(CC[N@H+](CC1)CCc1ccccc1)c1ccccc1
InChI	1/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3/p+1/fC21H26NO2/h22H/q+1
InChI_3D	1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3/p+1
AuxInfo	1/1/N:19,2,1,5,6,3,4,9,10,7,8,20,14,15,21,16,17,13,12,11,18,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s14s15;s13;s12;s20;s16s17s21;d13;s13s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;/rC:2.4144,-2.883,0;-3.7114,6.4158,0;1.4298,-3.0585,0;2.76,-1.9446,0;-2.7274,6.5943,0;-4.0543,5.4764,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.0798,5.8255,0;-3.4067,4.7077,0;1.1236,-1.3417,0;-2.4161,4.8783,0;-2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.7506,-1.9356,0;-1.7718,4.1135,0;-1.1275,3.3488,0;0,2.0104,0;-2.4515,-.2296,0;-1.1236,-1.3417,0;2.7354,-3.2663,0;-4.0335,6.7982,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-2.558,7.0647,0;-4.5467,5.3894,0;.2922,-2.3757,0;2.2875,-.7048,0;-1.5878,5.9148,0;-3.5781,4.238,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.3673,-2.2567,0;-3.1339,-1.6146,0;-3.0716,-2.319,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB01562_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01562_p7.sdf