CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00366_s0_p7 (351)

Formula C₁₇H₂₃N₂O

MW 271.38

InChIKey HCFDWZZGGLSKEP-VFOJGGBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 1.5062

PSA 26.56

MR 82.8467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.44465

PM7_Total_Energy_ev -3058.72707

PM7_Electronic_Energy_ev -23520.65617

PM7_Dipole_Debye 18.04927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.678

PM7_LUMO_Energy_ev -4.127

PM7_COSMO_Area_square_ang 316.29

PM7_COSMO_Volue_cubic_ang 368.3

PM7_Electron_Affinity_ev 4.127

PM7_Ionization_Energy_ev 11.678

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -7.9025

PM7_Electronigativity_ev 7.9025

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 8.27036236922262

OPENEYE_Name dimethyl-[2-[(1~{S})-1-phenyl-1-(2-pyridyl)ethoxy]ethyl]ammonium

SMILES c1ccc(cc1)C(c2ccccn2)(C)OCC[NH+](C)C

Canonical_SMILES C[NH+](CCO[C@](c1ccccn1)(c1ccccc1)C)C

InChI 1/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/p+1/fC17H23N2O/h19H/q+1

InChI_3D 1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,6,7,8,9,15,16,10,11,17,18,19,20/E:(2,3)(5,6)(9,10)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;s15;s10s11s12;d9s11;s13s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;1.2376,2.8676,0;2.8573,-1.9673,0;4.2222,-2.3373,0;3.2273,-.6023,0;2.7299,.2651,0;1.735,2.0001,0;0,2.0104,0;3.7248,-1.4698,0;2.2324,1.1326,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.6085,-1.5335,0;3.106,-2.401,0;2.4235,-2.216,0;3.7885,-2.5861,0;4.656,-2.0886,0;4.4709,-2.7711,0;2.7936,-.8511,0;3.6611,-.3536,0;3.1636,.5139,0;2.2961,.0164,0;4.1585,-1.2211,0;

Duplicates DB00366_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p7.sdf

Formula	C₁₇H₂₃N₂O
MW	271.38
InChIKey	HCFDWZZGGLSKEP-VFOJGGBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	1.5062
PSA	26.56
MR	82.8467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.44465
PM7_Total_Energy_ev	-3058.72707
PM7_Electronic_Energy_ev	-23520.65617
PM7_Dipole_Debye	18.04927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.678
PM7_LUMO_Energy_ev	-4.127
PM7_COSMO_Area_square_ang	316.29
PM7_COSMO_Volue_cubic_ang	368.3
PM7_Electron_Affinity_ev	4.127
PM7_Ionization_Energy_ev	11.678
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-7.9025
PM7_Electronigativity_ev	7.9025
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	8.27036236922262
OPENEYE_Name	dimethyl-[2-[(1~{S})-1-phenyl-1-(2-pyridyl)ethoxy]ethyl]ammonium
SMILES	c1ccc(cc1)C(c2ccccn2)(C)OCC[NH+](C)C
Canonical_SMILES	C[NH+](CCO[C@](c1ccccn1)(c1ccccc1)C)C
InChI	1/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/p+1/fC17H23N2O/h19H/q+1
InChI_3D	1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,6,7,8,9,15,16,10,11,17,18,19,20/E:(2,3)(5,6)(9,10)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;s15;s10s11s12;d9s11;s13s14s15;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s19;/rC:4.9971,3.8707,0;4.134,4.3758,0;4.9971,2.8707,0;;-.8675,.4975,0;3.262,3.8758,0;4.1251,2.3707,0;.8675,.4975,0;-.8675,1.5027,0;3.2531,2.8707,0;.8675,1.5027,0;1.2376,2.8676,0;2.8573,-1.9673,0;4.2222,-2.3373,0;3.2273,-.6023,0;2.7299,.2651,0;1.735,2.0001,0;0,2.0104,0;3.7248,-1.4698,0;2.2324,1.1326,0;5.4309,4.1194,0;4.1362,4.8758,0;5.4297,2.62,0;0,-.5,0;-1.3001,.2469,0;2.8305,4.1283,0;4.1251,1.8707,0;1.3001,.2469,0;-1.3012,1.7514,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.6085,-1.5335,0;3.106,-2.401,0;2.4235,-2.216,0;3.7885,-2.5861,0;4.656,-2.0886,0;4.4709,-2.7711,0;2.7936,-.8511,0;3.6611,-.3536,0;3.1636,.5139,0;2.2961,.0164,0;4.1585,-1.2211,0;
Duplicates	DB00366_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00366_s0_p7.sdf