CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195934_s0 (2538685)

Formula C₁₅H₁₇N₃O₅S

MW 351.38

InChIKey ZYTFGIGMTBUUQF-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 2.2018

PSA 135.02

MR 90.9796

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.36059

PM7_Total_Energy_ev -4283.57063

PM7_Electronic_Energy_ev -31416.91103

PM7_Dipole_Debye 5.37

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.817

PM7_LUMO_Energy_ev -1.318

PM7_COSMO_Area_square_ang 330.97

PM7_COSMO_Volue_cubic_ang 379.19

PM7_Electron_Affinity_ev 1.318

PM7_Ionization_Energy_ev 9.817

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -5.5675

PM7_Electronigativity_ev 5.5675

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 3.647141575479468

OPENEYE_Name 4-[(4~{a}~{S},8~{a}~{S})-1,4-dioxo-4~{a},5,6,7,8,8~{a}-hexahydro-3~{H}-phthalazine-2-carbonyl]benzenesulfonamide

SMILES c1cc(ccc1C(=O)N2C(=O)C3CCCCC3C(=O)N2)S(=O)(=O)N

Canonical_SMILES O=C1NN(C(=O)c2ccc(cc2)S(=O)(=O)N)C(=O)[C@@H]2[C@@H]1CCCC2

InChI 1/C15H17N3O5S/c16-24(22,23)10-7-5-9(6-8-10)14(20)18-15(21)12-4-2-1-3-11(12)13(19)17-18/h5-8,11-12H,1-4H2,(H,17,19)(H2,16,22,23)/f/h17H,16H2

InChI_3D 1S/C15H17N3O5S/c16-24(22,23)10-7-5-9(6-8-10)14(20)18-15(21)12-4-2-1-3-11(12)13(19)17-18/h5-8,11-12H,1-4H2,(H,17,19)(H2,16,22,23)/t11-,12-/m0/s1

AuxInfo 1/1/N:10,11,12,13,1,2,3,4,5,6,14,15,7,9,8,18,16,17,19,21,20,22,23,24/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:24.6/rA:41cCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s10;s10;s11;s7s12;s8s13s14;s7;s8s9s16;;d7;d8;d9;;;s6s18d22d23;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;/rC:6.721,-1.1314,0;5.8536,.3712,0;7.5915,-.6289,0;6.7242,.8737,0;5.8564,-.6288,0;7.5976,.3762,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;9.3298,1.376,0;2.5985,1.5067,0;2.6037,-2.5046,0;4.3406,-2.5036,0;8.9636,.01,0;7.9638,1.7422,0;8.4637,.8761,0;6.7202,-1.6314,0;5.4203,.6207,0;8.0238,-.8802,0;6.7228,1.3737,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4759,0;-.4925,-.9193,0;.5458,.8902,0;1.19,.8902,0;1.1888,-1.887,0;.5468,-1.8868,0;2.1697,-.2484,0;1.3044,-.7552,0;3.9064,.2523,0;9.7627,1.126,0;9.3298,1.876,0;

Duplicates CHEMBL5195934_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195934_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195934_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195934_s0.sdf

Formula	C₁₅H₁₇N₃O₅S
MW	351.38
InChIKey	ZYTFGIGMTBUUQF-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	2.2018
PSA	135.02
MR	90.9796
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.36059
PM7_Total_Energy_ev	-4283.57063
PM7_Electronic_Energy_ev	-31416.91103
PM7_Dipole_Debye	5.37
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.817
PM7_LUMO_Energy_ev	-1.318
PM7_COSMO_Area_square_ang	330.97
PM7_COSMO_Volue_cubic_ang	379.19
PM7_Electron_Affinity_ev	1.318
PM7_Ionization_Energy_ev	9.817
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-5.5675
PM7_Electronigativity_ev	5.5675
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	3.647141575479468
OPENEYE_Name	4-[(4~{a}~{S},8~{a}~{S})-1,4-dioxo-4~{a},5,6,7,8,8~{a}-hexahydro-3~{H}-phthalazine-2-carbonyl]benzenesulfonamide
SMILES	c1cc(ccc1C(=O)N2C(=O)C3CCCCC3C(=O)N2)S(=O)(=O)N
Canonical_SMILES	O=C1NN(C(=O)c2ccc(cc2)S(=O)(=O)N)C(=O)[C@@H]2[C@@H]1CCCC2
InChI	1/C15H17N3O5S/c16-24(22,23)10-7-5-9(6-8-10)14(20)18-15(21)12-4-2-1-3-11(12)13(19)17-18/h5-8,11-12H,1-4H2,(H,17,19)(H2,16,22,23)/f/h17H,16H2
InChI_3D	1S/C15H17N3O5S/c16-24(22,23)10-7-5-9(6-8-10)14(20)18-15(21)12-4-2-1-3-11(12)13(19)17-18/h5-8,11-12H,1-4H2,(H,17,19)(H2,16,22,23)/t11-,12-/m0/s1
AuxInfo	1/1/N:10,11,12,13,1,2,3,4,5,6,14,15,7,9,8,18,16,17,19,21,20,22,23,24/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:24.6/rA:41cCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;;s10;s10;s11;s7s12;s8s13s14;s7;s8s9s16;;d7;d8;d9;;;s6s18d22d23;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;/rC:6.721,-1.1314,0;5.8536,.3712,0;7.5915,-.6289,0;6.7242,.8737,0;5.8564,-.6288,0;7.5976,.3762,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;1.7358,0,0;1.7371,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;9.3298,1.376,0;2.5985,1.5067,0;2.6037,-2.5046,0;4.3406,-2.5036,0;8.9636,.01,0;7.9638,1.7422,0;8.4637,.8761,0;6.7202,-1.6314,0;5.4203,.6207,0;8.0238,-.8802,0;6.7228,1.3737,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4759,0;-.4925,-.9193,0;.5458,.8902,0;1.19,.8902,0;1.1888,-1.887,0;.5468,-1.8868,0;2.1697,-.2484,0;1.3044,-.7552,0;3.9064,.2523,0;9.7627,1.126,0;9.3298,1.876,0;
Duplicates	CHEMBL5195934_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195934_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195934_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195934_s0.sdf