CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193302_s0_t1 (106663)

Formula C₁₅H₁₂N₄O₃S

MW 328.34

InChIKey BRAHCFSXTARIQN-CUNFQGHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.2421

PSA 124.26

MR 85.9922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.0876

PM7_Total_Energy_ev -3809.72386

PM7_Electronic_Energy_ev -28436.80589

PM7_Dipole_Debye 9.23855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -2.166

PM7_COSMO_Area_square_ang 297.43

PM7_COSMO_Volue_cubic_ang 351.15

PM7_Electron_Affinity_ev 2.166

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 6.564

PM7_Global_Hardness_ev 3.282

PM7_Global_Softness_ev 0.30469226081657524

PM7_Chemical_Potential_ev -5.448

PM7_Electronigativity_ev 5.448

PM7_Back_Donation_Energy_ev -0.8205

PM7_Electrophilicity_ev 4.521740402193784

OPENEYE_Name 2-[[(3~{R})-5-thia-7,16-diaza-2-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1,6,8,10,12,14-hexaene-3-carbonyl]amino]acetate

SMILES c1ccc2c(c1)c3cnc4[n+](c3[nH]2)C(CS4)C(=O)NCC(=O)[O-]

Canonical_SMILES OC(=O)CNC(=O)[C@@H]1CSc2[n+]1c1[nH]c3c(c1cn2)cccc3

InChI 1/C15H12N4O3S/c20-12(21)6-16-14(22)11-7-23-15-17-5-9-8-3-1-2-4-10(8)18-13(9)19(11)15/h1-5,11H,6-7H2,(H2,16,20,21,22)/f/h16,18H

InChI_3D 1S/C15H12N4O3S/c20-12(21)6-16-14(22)11-7-23-15-17-5-9-8-3-1-2-4-10(8)18-13(9)19(11)15/h1-5,11H,6-7H2,(H2,16,20,21,22)/p+1/t11-/m0/s1

AuxInfo 1/6/N:1,2,3,4,5,15,13,6,7,8,14,12,10,11,9,19,16,17,18,21,22,20,23/E:(20,21)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNNN+NOOO-SHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;;;;s11s13;s12;s5d9;s8s10;s9d10s14;s11s15;d11;d12;s12;s9s13;s1;s2;s3;s4;s5;s13;s13;s14;s15;s15;s19;s17;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;3.2872,.4862,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;4.3052,1.8874,0;2.5827,2.0685,0;3.9882,5.1667,0;3.3882,7.7435,0;4.8052,3.4263,0;3.8052,3.4263,0;3.2837,6.749,0;4.2007,.8929,0;1.6691,2.4752,0;3.4962,2.4752,0;3.1791,5.7544,0;4.9017,5.5734,0;4.3017,8.1502,0;2.5792,8.3313,0;5.1143,2.4752,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.2349,-.0111,0;4.753,3.9235,0;5.2943,3.5302,0;3.3162,3.5302,0;3.7809,6.6967,0;2.7864,6.8012,0;2.7224,5.5511,0;1.5652,2.9643,0;

Duplicates ChEBI193302_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193302_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193302_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193302_s0_t1.sdf

Formula	C₁₅H₁₂N₄O₃S
MW	328.34
InChIKey	BRAHCFSXTARIQN-CUNFQGHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.2421
PSA	124.26
MR	85.9922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.0876
PM7_Total_Energy_ev	-3809.72386
PM7_Electronic_Energy_ev	-28436.80589
PM7_Dipole_Debye	9.23855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-2.166
PM7_COSMO_Area_square_ang	297.43
PM7_COSMO_Volue_cubic_ang	351.15
PM7_Electron_Affinity_ev	2.166
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	6.564
PM7_Global_Hardness_ev	3.282
PM7_Global_Softness_ev	0.30469226081657524
PM7_Chemical_Potential_ev	-5.448
PM7_Electronigativity_ev	5.448
PM7_Back_Donation_Energy_ev	-0.8205
PM7_Electrophilicity_ev	4.521740402193784
OPENEYE_Name	2-[[(3~{R})-5-thia-7,16-diaza-2-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1,6,8,10,12,14-hexaene-3-carbonyl]amino]acetate
SMILES	c1ccc2c(c1)c3cnc4[n+](c3[nH]2)C(CS4)C(=O)NCC(=O)[O-]
Canonical_SMILES	OC(=O)CNC(=O)[C@@H]1CSc2[n+]1c1[nH]c3c(c1cn2)cccc3
InChI	1/C15H12N4O3S/c20-12(21)6-16-14(22)11-7-23-15-17-5-9-8-3-1-2-4-10(8)18-13(9)19(11)15/h1-5,11H,6-7H2,(H2,16,20,21,22)/f/h16,18H
InChI_3D	1S/C15H12N4O3S/c20-12(21)6-16-14(22)11-7-23-15-17-5-9-8-3-1-2-4-10(8)18-13(9)19(11)15/h1-5,11H,6-7H2,(H2,16,20,21,22)/p+1/t11-/m0/s1
AuxInfo	1/6/N:1,2,3,4,5,15,13,6,7,8,14,12,10,11,9,19,16,17,18,21,22,20,23/E:(20,21)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNNN+NOOO-SHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;;;;s11s13;s12;s5d9;s8s10;s9d10s14;s11s15;d11;d12;s12;s9s13;s1;s2;s3;s4;s5;s13;s13;s14;s15;s15;s19;s17;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;3.2872,.4862,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;4.3052,1.8874,0;2.5827,2.0685,0;3.9882,5.1667,0;3.3882,7.7435,0;4.8052,3.4263,0;3.8052,3.4263,0;3.2837,6.749,0;4.2007,.8929,0;1.6691,2.4752,0;3.4962,2.4752,0;3.1791,5.7544,0;4.9017,5.5734,0;4.3017,8.1502,0;2.5792,8.3313,0;5.1143,2.4752,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.2349,-.0111,0;4.753,3.9235,0;5.2943,3.5302,0;3.3162,3.5302,0;3.7809,6.6967,0;2.7864,6.8012,0;2.7224,5.5511,0;1.5652,2.9643,0;
Duplicates	ChEBI193302_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193302_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193302_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193302_s0_t1.sdf