CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02869_p0 (3143)

Formula C₁₇H₁₉NO₂S

MW 301.4

InChIKey ZPXIQFOUPUVVPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 4.7152

PSA 68.54

MR 85.4844

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.31854

PM7_Total_Energy_ev -3297.07966

PM7_Electronic_Energy_ev -23151.0847

PM7_Dipole_Debye 4.10595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.669

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 334.71

PM7_COSMO_Volue_cubic_ang 373.65

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.669

PM7_Energy_Gap_ev 9.203

PM7_Global_Hardness_ev 4.6015

PM7_Global_Softness_ev 0.21732043898728676

PM7_Chemical_Potential_ev -5.0675

PM7_Electronigativity_ev 5.0675

PM7_Back_Donation_Energy_ev -1.150375

PM7_Electrophilicity_ev 2.7903462186243617

OPENEYE_Name (~{E},3~{S})-1-(benzenesulfonyl)-5-phenyl-pent-1-en-3-amine

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)N

Canonical_SMILES N[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

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/b14-13+/t16-/m0/s1

AuxInfo 1/0/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)/CRV:21.6/rA:40cCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/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;/rC:;-.866,10.5208,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,10.0233,0;.0015,10.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,9.0181,0;.0015,9.0181,0;0,2.0104,0;-.866,8.5104,0;0,6.0104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1,5.0104,0;-1.866,7.5104,0;.134,7.5104,0;-.866,7.5104,0;0,-.5,0;-.866,11.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,10.2739,0;.4341,10.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,8.7694,0;.4352,8.7694,0;.433,6.2604,0;-1.299,6.2604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;1.25,5.4434,0;1.25,4.5774,0;

Duplicates DB02869_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p0.sdf

Formula	C₁₇H₁₉NO₂S
MW	301.4
InChIKey	ZPXIQFOUPUVVPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	4.7152
PSA	68.54
MR	85.4844
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.31854
PM7_Total_Energy_ev	-3297.07966
PM7_Electronic_Energy_ev	-23151.0847
PM7_Dipole_Debye	4.10595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.669
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	334.71
PM7_COSMO_Volue_cubic_ang	373.65
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.669
PM7_Energy_Gap_ev	9.203
PM7_Global_Hardness_ev	4.6015
PM7_Global_Softness_ev	0.21732043898728676
PM7_Chemical_Potential_ev	-5.0675
PM7_Electronigativity_ev	5.0675
PM7_Back_Donation_Energy_ev	-1.150375
PM7_Electrophilicity_ev	2.7903462186243617
OPENEYE_Name	(~{E},3~{S})-1-(benzenesulfonyl)-5-phenyl-pent-1-en-3-amine
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)N
Canonical_SMILES	N[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
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/b14-13+/t16-/m0/s1
AuxInfo	1/0/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)/CRV:21.6/rA:40cCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHH/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;/rC:;-.866,10.5208,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,10.0233,0;.0015,10.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,9.0181,0;.0015,9.0181,0;0,2.0104,0;-.866,8.5104,0;0,6.0104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1,5.0104,0;-1.866,7.5104,0;.134,7.5104,0;-.866,7.5104,0;0,-.5,0;-.866,11.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,10.2739,0;.4341,10.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,8.7694,0;.4352,8.7694,0;.433,6.2604,0;-1.299,6.2604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;1.25,5.4434,0;1.25,4.5774,0;
Duplicates	DB02869_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02869_p0.sdf