CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7554 (3380)

Formula C₁₅H₁₈N₆O₆S

MW 410.4

InChIKey RTCOGUMHFFWOJV-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 0.1

logP 1.6457

PSA 161.09

MR 96.0199

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.60454

PM7_Total_Energy_ev -5150.0025

PM7_Electronic_Energy_ev -41221.37304

PM7_Dipole_Debye 9.08153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 381.99

PM7_COSMO_Volue_cubic_ang 440.82

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -5.4055

PM7_Electronigativity_ev 5.4055

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 3.4599680580224987

OPENEYE_Name 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide

SMILES c1cc(c(nc1)S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC)C(=O)N(C)C

Canonical_SMILES COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C

InChI 1/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)/f/h19-20H

InChI_3D 1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)

AuxInfo 1/1/N:12,13,14,15,1,2,4,3,5,6,7,8,10,9,11,16,17,18,19,20,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(10,11)(17,18)(24,25)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d5;;s5;;;;;;d4s8;s6d9;d7s9;s9s11;s11;s10s12s13;d10;d11;;;s6s14;s7s15;s8s20d24d25;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;/rC:-.8675,.4975,0;;3.473,7,0;-.8675,1.5027,0;.8675,.4975,0;4.3434,6.4973,0;2.6083,6.4976,0;.8675,1.5027,0;3.4759,4.995,0;1.7328,-.0038,0;2.6054,3.4976,0;.8646,-1.5025,0;2.5966,-1.505,0;6.0754,6.5022,0;1.7424,7.9977,0;0,2.0104,0;4.3491,5.4924,0;2.6055,5.4976,0;3.4729,3.995,0;2.6025,2.4976,0;1.7313,-1.0038,0;2.5995,.495,0;1.7409,4.0001,0;1.2376,2.8676,0;2.2324,1.1326,0;5.208,6.9998,0;1.7423,6.9977,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;3.4723,7.5,0;-1.3012,1.7514,0;.6152,-1.0691,0;1.114,-1.9359,0;.4312,-1.7519,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.0293,-1.7556,0;5.8267,6.0685,0;6.3242,6.936,0;6.5091,6.2535,0;2.2424,7.9976,0;1.2424,7.9977,0;1.7424,8.4977,0;3.9052,3.7437,0;3.0348,2.2463,0;

Duplicates ChEBI7554

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7554.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7554.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7554.sdf

Formula	C₁₅H₁₈N₆O₆S
MW	410.4
InChIKey	RTCOGUMHFFWOJV-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	0.1
logP	1.6457
PSA	161.09
MR	96.0199
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.60454
PM7_Total_Energy_ev	-5150.0025
PM7_Electronic_Energy_ev	-41221.37304
PM7_Dipole_Debye	9.08153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	381.99
PM7_COSMO_Volue_cubic_ang	440.82
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-5.4055
PM7_Electronigativity_ev	5.4055
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	3.4599680580224987
OPENEYE_Name	2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-~{N},~{N}-dimethyl-pyridine-3-carboxamide
SMILES	c1cc(c(nc1)S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC)C(=O)N(C)C
Canonical_SMILES	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C
InChI	1/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)/f/h19-20H
InChI_3D	1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
AuxInfo	1/1/N:12,13,14,15,1,2,4,3,5,6,7,8,10,9,11,16,17,18,19,20,21,22,23,24,25,26,27,28/E:(1,2)(3,4)(10,11)(17,18)(24,25)(26,27)/F:m/E:m/CRV:28.6/rA:46nCCCCCCCCCCCCCCCNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d5;;s5;;;;;;d4s8;s6d9;d7s9;s9s11;s11;s10s12s13;d10;d11;;;s6s14;s7s15;s8s20d24d25;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;/rC:-.8675,.4975,0;;3.473,7,0;-.8675,1.5027,0;.8675,.4975,0;4.3434,6.4973,0;2.6083,6.4976,0;.8675,1.5027,0;3.4759,4.995,0;1.7328,-.0038,0;2.6054,3.4976,0;.8646,-1.5025,0;2.5966,-1.505,0;6.0754,6.5022,0;1.7424,7.9977,0;0,2.0104,0;4.3491,5.4924,0;2.6055,5.4976,0;3.4729,3.995,0;2.6025,2.4976,0;1.7313,-1.0038,0;2.5995,.495,0;1.7409,4.0001,0;1.2376,2.8676,0;2.2324,1.1326,0;5.208,6.9998,0;1.7423,6.9977,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;3.4723,7.5,0;-1.3012,1.7514,0;.6152,-1.0691,0;1.114,-1.9359,0;.4312,-1.7519,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.0293,-1.7556,0;5.8267,6.0685,0;6.3242,6.936,0;6.5091,6.2535,0;2.2424,7.9976,0;1.2424,7.9977,0;1.7424,8.4977,0;3.9052,3.7437,0;3.0348,2.2463,0;
Duplicates	ChEBI7554
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7554.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7554.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7554.sdf