CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184341 (99075)

Formula C₁₂H₁₂N₂O₇S

MW 328.3

InChIKey SBVMQBDFNZJWGL-GIIKPNSWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP 1.6204

PSA 147.25

MR 79.8552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.35351

PM7_Total_Energy_ev -4252.88831

PM7_Electronic_Energy_ev -28350.76185

PM7_Dipole_Debye 1.85181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.05

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 297.5

PM7_COSMO_Volue_cubic_ang 337.56

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 10.05

PM7_Energy_Gap_ev 9.225

PM7_Global_Hardness_ev 4.6125

PM7_Global_Softness_ev 0.21680216802168023

PM7_Chemical_Potential_ev -5.4375

PM7_Electronigativity_ev 5.4375

PM7_Back_Donation_Energy_ev -1.153125

PM7_Electrophilicity_ev 3.205030487804878

OPENEYE_Name [4-(5-ethyl-2,4,6-trioxo-hexahydropyrimidin-5-yl)phenyl] hydrogen sulfate

SMILES c1cc(ccc1C2(C(=O)NC(=O)NC2=O)CC)OS(=O)(=O)O

Canonical_SMILES CCC1(C(=O)NC(=O)NC1=O)c1ccc(cc1)OS(=O)(=O)O

InChI 1/C12H12N2O7S/c1-2-12(9(15)13-11(17)14-10(12)16)7-3-5-8(6-4-7)21-22(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)(H2,13,14,15,16,17)/f/h13-14,18H

InChI_3D 1S/C12H12N2O7S/c1-2-12(9(15)13-11(17)14-10(12)16)7-3-5-8(6-4-7)21-22(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)(H2,13,14,15,16,17)

AuxInfo 1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19,20,21,22/E:(3,4)(5,6)(9,10)(13,14)(15,16)(18,19,20)/F:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,20,18,19,21,22/E:(3,4)(5,6)(9,10)(13,14)(15,16)(19,20)/CRV:22.6/rA:34nCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8;;s10s11;s7s9;s8s9;d7;d8;d9;;;;s6;d18d19s20s21;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s14;s20;/rC:-2.3636,-.4662,0;-2.0639,1.2427,0;-3.3537,-.2926,0;-3.054,1.4163,0;-1.7237,.3023,0;-3.7039,.6496,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.303,-.4569,0;-6.8363,.8273,0;-6.7117,-.5814,0;-5.4276,.9519,0;-6.0696,.1852,0;-2.1914,-.9357,0;-1.7423,1.6255,0;-3.6736,-.6769,0;-3.224,1.8865,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;-6.5403,-1.0511,0;

Duplicates ChEBI184341

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184341.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184341.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184341.sdf

Formula	C₁₂H₁₂N₂O₇S
MW	328.3
InChIKey	SBVMQBDFNZJWGL-GIIKPNSWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	1.6204
PSA	147.25
MR	79.8552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.35351
PM7_Total_Energy_ev	-4252.88831
PM7_Electronic_Energy_ev	-28350.76185
PM7_Dipole_Debye	1.85181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.05
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	297.5
PM7_COSMO_Volue_cubic_ang	337.56
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	10.05
PM7_Energy_Gap_ev	9.225
PM7_Global_Hardness_ev	4.6125
PM7_Global_Softness_ev	0.21680216802168023
PM7_Chemical_Potential_ev	-5.4375
PM7_Electronigativity_ev	5.4375
PM7_Back_Donation_Energy_ev	-1.153125
PM7_Electrophilicity_ev	3.205030487804878
OPENEYE_Name	[4-(5-ethyl-2,4,6-trioxo-hexahydropyrimidin-5-yl)phenyl] hydrogen sulfate
SMILES	c1cc(ccc1C2(C(=O)NC(=O)NC2=O)CC)OS(=O)(=O)O
Canonical_SMILES	CCC1(C(=O)NC(=O)NC1=O)c1ccc(cc1)OS(=O)(=O)O
InChI	1/C12H12N2O7S/c1-2-12(9(15)13-11(17)14-10(12)16)7-3-5-8(6-4-7)21-22(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)(H2,13,14,15,16,17)/f/h13-14,18H
InChI_3D	1S/C12H12N2O7S/c1-2-12(9(15)13-11(17)14-10(12)16)7-3-5-8(6-4-7)21-22(18,19)20/h3-6H,2H2,1H3,(H,18,19,20)(H2,13,14,15,16,17)
AuxInfo	1/1/N:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,18,19,20,21,22/E:(3,4)(5,6)(9,10)(13,14)(15,16)(18,19,20)/F:11,12,1,2,3,4,5,6,7,8,9,10,13,14,15,16,17,20,18,19,21,22/E:(3,4)(5,6)(9,10)(13,14)(15,16)(19,20)/CRV:22.6/rA:34nCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8;;s10s11;s7s9;s8s9;d7;d8;d9;;;;s6;d18d19s20s21;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s14;s20;/rC:-2.3636,-.4662,0;-2.0639,1.2427,0;-3.3537,-.2926,0;-3.054,1.4163,0;-1.7237,.3023,0;-3.7039,.6496,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-.9358,-2.5859,0;-.5955,-1.6456,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.303,-.4569,0;-6.8363,.8273,0;-6.7117,-.5814,0;-5.4276,.9519,0;-6.0696,.1852,0;-2.1914,-.9357,0;-1.7423,1.6255,0;-3.6736,-.6769,0;-3.224,1.8865,0;-.4656,-2.756,0;-1.4059,-2.4157,0;-1.1059,-3.056,0;-.1253,-1.8157,0;-1.0657,-1.4754,0;.8674,2.0126,0;2.1675,-.2506,0;-6.5403,-1.0511,0;
Duplicates	ChEBI184341
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184341.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184341.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184341.sdf