CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8717_s0 (3914)

Formula C₁₀H₁₂ClN₃O₃S

MW 289.74

InChIKey AGMMTXLNIQSRCG-RWJRRMEYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.95

logP 3.1267

PSA 109.67

MR 74.2913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.0354

PM7_Total_Energy_ev -3278.96182

PM7_Electronic_Energy_ev -20922.4843

PM7_Dipole_Debye 7.99573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -0.965

PM7_COSMO_Area_square_ang 270.04

PM7_COSMO_Volue_cubic_ang 298

PM7_Electron_Affinity_ev 0.965

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 8.451

PM7_Global_Hardness_ev 4.2255

PM7_Global_Softness_ev 0.23665838362323985

PM7_Chemical_Potential_ev -5.1905

PM7_Electronigativity_ev 5.1905

PM7_Back_Donation_Energy_ev -1.056375

PM7_Electrophilicity_ev 3.1879411016447756

OPENEYE_Name (2~{R})-7-chloro-2-ethyl-4-oxo-2,3-dihydro-1~{H}-quinazoline-6-sulfonamide

SMILES c1c2c(cc(c1S(=O)(=O)N)Cl)NC(NC2=O)CC

Canonical_SMILES CC[C@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl

InChI 1/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)/f/h14H,12H2

InChI_3D 1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)/t9-/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,6,4,5,8,7,18,13,11,12,14,15,16,17/E:(16,17)/F:m/E:m/CRV:18.6/rA:30cCCCCCCCCCCNNNOOOSClHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s8s9;s4s8;s7s8;;d7;;;s5s13d15d16;s6;s1;s2;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4141,3.592,0;4.0721,2.6524,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-.364,-1.3666,0;-1.3666,.364,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;3.966,.9214,0;3.9442,3.7631,0;4.8839,3.421,0;4.5851,4.0619,0;3.6022,2.8234,0;4.5419,2.4813,0;2.5998,2.0123,0;3.9078,-.2477,0;-1.7299,-1.5025,0;-2.164,-.7532,0;

Duplicates ChEBI8717_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8717_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8717_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8717_s0.sdf

Formula	C₁₀H₁₂ClN₃O₃S
MW	289.74
InChIKey	AGMMTXLNIQSRCG-RWJRRMEYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.95
logP	3.1267
PSA	109.67
MR	74.2913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.0354
PM7_Total_Energy_ev	-3278.96182
PM7_Electronic_Energy_ev	-20922.4843
PM7_Dipole_Debye	7.99573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-0.965
PM7_COSMO_Area_square_ang	270.04
PM7_COSMO_Volue_cubic_ang	298
PM7_Electron_Affinity_ev	0.965
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	8.451
PM7_Global_Hardness_ev	4.2255
PM7_Global_Softness_ev	0.23665838362323985
PM7_Chemical_Potential_ev	-5.1905
PM7_Electronigativity_ev	5.1905
PM7_Back_Donation_Energy_ev	-1.056375
PM7_Electrophilicity_ev	3.1879411016447756
OPENEYE_Name	(2~{R})-7-chloro-2-ethyl-4-oxo-2,3-dihydro-1~{H}-quinazoline-6-sulfonamide
SMILES	c1c2c(cc(c1S(=O)(=O)N)Cl)NC(NC2=O)CC
Canonical_SMILES	CC[C@H]1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl
InChI	1/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)/f/h14H,12H2
InChI_3D	1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)/t9-/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,6,4,5,8,7,18,13,11,12,14,15,16,17/E:(16,17)/F:m/E:m/CRV:18.6/rA:30cCCCCCCCCCCNNNOOOSClHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s8s9;s4s8;s7s8;;d7;;;s5s13d15d16;s6;s1;s2;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4141,3.592,0;4.0721,2.6524,0;2.6012,1.5123,0;3.4748,.0023,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-.364,-1.3666,0;-1.3666,.364,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9977,0;.8679,2.0135,0;3.966,.9214,0;3.9442,3.7631,0;4.8839,3.421,0;4.5851,4.0619,0;3.6022,2.8234,0;4.5419,2.4813,0;2.5998,2.0123,0;3.9078,-.2477,0;-1.7299,-1.5025,0;-2.164,-.7532,0;
Duplicates	ChEBI8717_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8717_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8717_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8717_s0.sdf