CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181946_p0 (97282)

Formula C₉H₁₆N₃O₃S

MW 246.3

InChIKey ZLPHHLCGSBYNCO-MPJGPRCQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.13

logP 0.6767

PSA 111.51

MR 60.2207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.18769

PM7_Total_Energy_ev -2935.02052

PM7_Electronic_Energy_ev -18601.31977

PM7_Dipole_Debye 16.69269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.97

PM7_LUMO_Energy_ev -4.815

PM7_COSMO_Area_square_ang 260.66

PM7_COSMO_Volue_cubic_ang 293.82

PM7_Electron_Affinity_ev 4.815

PM7_Ionization_Energy_ev 10.97

PM7_Energy_Gap_ev 6.155

PM7_Global_Hardness_ev 3.0775

PM7_Global_Softness_ev 0.3249390739236393

PM7_Chemical_Potential_ev -7.8925

PM7_Electronigativity_ev 7.8925

PM7_Back_Donation_Energy_ev -0.769375

PM7_Electrophilicity_ev 10.120480300568643

OPENEYE_Name [(1~{S})-1-carboxy-2-(2-hydroxysulfanyl-1~{H}-imidazol-5-yl)ethyl]-trimethyl-ammonium

SMILES c1c([nH]c(n1)SO)CC(C(=O)O)[N+](C)(C)C

Canonical_SMILES OSc1ncc([nH]1)C[C@H]([N+](C)(C)C)C(=O)O

InChI 1/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/fC9H16N3O3S/h11,13,15H/q+1

InChI_3D 1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1

AuxInfo 1/2/N:5,6,7,8,1,2,9,4,3,10,11,12,13,14,15,16/E:(1,2,3)(13,14)/F:5,6,7,8,1,2,9,4,3,10,11,12,14,13,15,16/E:(1,2,3)/CRV:12+1,14-1/rA:32cCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2;s4s8;s1d3;s2s3;s5s6s7s9;d4;s4;;s3s15;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s14;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.9002,2.5204,0;-2.8262,-.3332,0;-1.5663,.3094,0;-3.4687,.9267,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-.9221,2.7287,0;-2.5696,3.2633,0;3.0068,.5895,0;2.2646,1.2597,0;-.2944,-.4041,0;-3.3017,-.1788,0;-2.3506,-.4875,0;-2.9805,-.8087,0;-1.7207,-.1662,0;-1.412,.785,0;-1.0907,.155,0;-3.3144,1.4023,0;-3.623,.4511,0;-3.9443,1.081,0;-1.412,.785,0;-1.1034,1.7361,0;-2.6844,1.7235,0;.4999,2.0426,0;-2.4153,3.7389,0;3.4826,.7434,0;

Duplicates ChEBI181946_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181946_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181946_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181946_p0.sdf

Formula	C₉H₁₆N₃O₃S
MW	246.3
InChIKey	ZLPHHLCGSBYNCO-MPJGPRCQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.13
logP	0.6767
PSA	111.51
MR	60.2207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.18769
PM7_Total_Energy_ev	-2935.02052
PM7_Electronic_Energy_ev	-18601.31977
PM7_Dipole_Debye	16.69269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.97
PM7_LUMO_Energy_ev	-4.815
PM7_COSMO_Area_square_ang	260.66
PM7_COSMO_Volue_cubic_ang	293.82
PM7_Electron_Affinity_ev	4.815
PM7_Ionization_Energy_ev	10.97
PM7_Energy_Gap_ev	6.155
PM7_Global_Hardness_ev	3.0775
PM7_Global_Softness_ev	0.3249390739236393
PM7_Chemical_Potential_ev	-7.8925
PM7_Electronigativity_ev	7.8925
PM7_Back_Donation_Energy_ev	-0.769375
PM7_Electrophilicity_ev	10.120480300568643
OPENEYE_Name	[(1~{S})-1-carboxy-2-(2-hydroxysulfanyl-1~{H}-imidazol-5-yl)ethyl]-trimethyl-ammonium
SMILES	c1c([nH]c(n1)SO)CC(C(=O)O)[N+](C)(C)C
Canonical_SMILES	OSc1ncc([nH]1)C[C@H]([N+](C)(C)C)C(=O)O
InChI	1/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/fC9H16N3O3S/h11,13,15H/q+1
InChI_3D	1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
AuxInfo	1/2/N:5,6,7,8,1,2,9,4,3,10,11,12,13,14,15,16/E:(1,2,3)(13,14)/F:5,6,7,8,1,2,9,4,3,10,11,12,14,13,15,16/E:(1,2,3)/CRV:12+1,14-1/rA:32cCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2;s4s8;s1d3;s2s3;s5s6s7s9;d4;s4;;s3s15;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s11;s14;s15;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.9002,2.5204,0;-2.8262,-.3332,0;-1.5663,.3094,0;-3.4687,.9267,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-.9221,2.7287,0;-2.5696,3.2633,0;3.0068,.5895,0;2.2646,1.2597,0;-.2944,-.4041,0;-3.3017,-.1788,0;-2.3506,-.4875,0;-2.9805,-.8087,0;-1.7207,-.1662,0;-1.412,.785,0;-1.0907,.155,0;-3.3144,1.4023,0;-3.623,.4511,0;-3.9443,1.081,0;-1.412,.785,0;-1.1034,1.7361,0;-2.6844,1.7235,0;.4999,2.0426,0;-2.4153,3.7389,0;3.4826,.7434,0;
Duplicates	ChEBI181946_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181946_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181946_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181946_p0.sdf