CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02869_p7 (3144)

Formula C₁₇H₂₀NO₂S

MW 302.41

InChIKey ZPXIQFOUPUVVPU-ANKIWUECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.2981

PSA 70.16

MR 86.7421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.15014

PM7_Total_Energy_ev -3303.79595

PM7_Electronic_Energy_ev -23389.02261

PM7_Dipole_Debye 14.92471

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.122

PM7_LUMO_Energy_ev -4.426

PM7_COSMO_Area_square_ang 338.07

PM7_COSMO_Volue_cubic_ang 375.74

PM7_Electron_Affinity_ev 4.426

PM7_Ionization_Energy_ev 12.122

PM7_Energy_Gap_ev 7.696

PM7_Global_Hardness_ev 3.848

PM7_Global_Softness_ev 0.2598752598752599

PM7_Chemical_Potential_ev -8.274

PM7_Electronigativity_ev 8.274

PM7_Back_Donation_Energy_ev -0.962

PM7_Electrophilicity_ev 8.895410083160083

OPENEYE_Name [(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]ammonium

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)[NH3+]

Canonical_SMILES [NH3+][C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1

InChI 1/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/p+1/fC17H20NO2S/h18H/q+1

InChI_3D 1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/p+1/b14-13+/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,13,14,11,17,12,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(19,20)/F:m/E:m/CRV:21.6/rA:41cCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;w13;s11;s15;s13s16;s17;;;s12s14d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:;-1.134,8.5208,0;-.8675,.4975,0;.8675,.4975,0;-.2665,8.0233,0;-2.0015,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.2665,7.0181,0;-2.0015,7.0181,0;0,2.0104,0;-1.134,6.5104,0;-2,4.0104,0;-1.134,4.5104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3,3.0104,0;-.134,5.5104,0;-2.134,5.5104,0;-1.134,5.5104,0;0,-.5,0;-1.134,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.1662,8.2739,0;-2.4341,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.1673,6.7694,0;-2.4352,6.7694,0;-2.433,4.2604,0;-.701,4.2604,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;

Duplicates DB02869_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p7.sdf

Formula	C₁₇H₂₀NO₂S
MW	302.41
InChIKey	ZPXIQFOUPUVVPU-ANKIWUECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.2981
PSA	70.16
MR	86.7421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.15014
PM7_Total_Energy_ev	-3303.79595
PM7_Electronic_Energy_ev	-23389.02261
PM7_Dipole_Debye	14.92471
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.122
PM7_LUMO_Energy_ev	-4.426
PM7_COSMO_Area_square_ang	338.07
PM7_COSMO_Volue_cubic_ang	375.74
PM7_Electron_Affinity_ev	4.426
PM7_Ionization_Energy_ev	12.122
PM7_Energy_Gap_ev	7.696
PM7_Global_Hardness_ev	3.848
PM7_Global_Softness_ev	0.2598752598752599
PM7_Chemical_Potential_ev	-8.274
PM7_Electronigativity_ev	8.274
PM7_Back_Donation_Energy_ev	-0.962
PM7_Electrophilicity_ev	8.895410083160083
OPENEYE_Name	[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]ammonium
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)[NH3+]
Canonical_SMILES	[NH3+][C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChI	1/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/p+1/fC17H20NO2S/h18H/q+1
InChI_3D	1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/p+1/b14-13+/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,15,16,13,14,11,17,12,18,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(19,20)/F:m/E:m/CRV:21.6/rA:41cCCCCCCCCCCCCCCCCCN+OOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;w13;s11;s15;s13s16;s17;;;s12s14d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:;-1.134,8.5208,0;-.8675,.4975,0;.8675,.4975,0;-.2665,8.0233,0;-2.0015,8.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-.2665,7.0181,0;-2.0015,7.0181,0;0,2.0104,0;-1.134,6.5104,0;-2,4.0104,0;-1.134,4.5104,0;0,3.0104,0;-1,3.0104,0;-2,3.0104,0;-3,3.0104,0;-.134,5.5104,0;-2.134,5.5104,0;-1.134,5.5104,0;0,-.5,0;-1.134,9.0208,0;-1.3001,.2469,0;1.3001,.2469,0;.1662,8.2739,0;-2.4341,8.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;.1673,6.7694,0;-2.4352,6.7694,0;-2.433,4.2604,0;-.701,4.2604,0;0,3.5104,0;.5,3.0104,0;-1,2.5104,0;-1,3.5104,0;-2,2.5104,0;-3,2.5104,0;-3,3.5104,0;-3.5,3.0104,0;
Duplicates	DB02869_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p7.sdf