CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185236_s0 (2526998)

Formula C₁₅H₁₅N₃O₅S

MW 349.36

InChIKey ORVCVMNTNZCNOK-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

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 -0.74

logP 1.9778

PSA 135.02

MR 90.5056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.79851

PM7_Total_Energy_ev -4255.85256

PM7_Electronic_Energy_ev -30657.14293

PM7_Dipole_Debye 4.95857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev -1.356

PM7_COSMO_Area_square_ang 326.6

PM7_COSMO_Volue_cubic_ang 373.15

PM7_Electron_Affinity_ev 1.356

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -5.6115

PM7_Electronigativity_ev 5.6115

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 3.6997922982023264

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

SMILES c1cc(ccc1C(=O)N2C(=O)C3CC=CCC3C(=O)N2)S(=O)(=O)N

Canonical_SMILES O=C(N1NC(=O)[C@@H]2[C@@H](C1=O)CC=CC2)c1ccc(cc1)S(=O)(=O)N

InChI 1/C15H15N3O5S/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/h1-2,5-8,11-12H,3-4H2,(H,17,19)(H2,16,22,23)/f/h17H,16H2

InChI_3D 1S/C15H15N3O5S/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/h1-2,5-8,11-12H,3-4H2,(H,17,19)(H2,16,22,23)/t11-,12-/m0/s1

AuxInfo 1/1/N:7,8,12,13,1,2,3,4,5,6,14,15,9,11,10,18,16,17,19,21,20,22,23,24/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:24.6/rA:39cCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s5;s7;s8;s9s12;s10s13s14;s9;s10s11s16;;d9;d10;d11;;;s6s18d22d23;s1;s2;s3;s4;s7;s8;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;;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;.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;-.4337,.2487,0;-.4327,-1.2563,0;.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 CHEMBL5185236_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185236_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185236_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185236_s0.sdf

Formula	C₁₅H₁₅N₃O₅S
MW	349.36
InChIKey	ORVCVMNTNZCNOK-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
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	-0.74
logP	1.9778
PSA	135.02
MR	90.5056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.79851
PM7_Total_Energy_ev	-4255.85256
PM7_Electronic_Energy_ev	-30657.14293
PM7_Dipole_Debye	4.95857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	-1.356
PM7_COSMO_Area_square_ang	326.6
PM7_COSMO_Volue_cubic_ang	373.15
PM7_Electron_Affinity_ev	1.356
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-5.6115
PM7_Electronigativity_ev	5.6115
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	3.6997922982023264
OPENEYE_Name	4-[(4~{a}~{S},8~{a}~{S})-1,4-dioxo-4~{a},5,8,8~{a}-tetrahydro-3~{H}-phthalazine-2-carbonyl]benzenesulfonamide
SMILES	c1cc(ccc1C(=O)N2C(=O)C3CC=CCC3C(=O)N2)S(=O)(=O)N
Canonical_SMILES	O=C(N1NC(=O)[C@@H]2[C@@H](C1=O)CC=CC2)c1ccc(cc1)S(=O)(=O)N
InChI	1/C15H15N3O5S/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/h1-2,5-8,11-12H,3-4H2,(H,17,19)(H2,16,22,23)/f/h17H,16H2
InChI_3D	1S/C15H15N3O5S/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/h1-2,5-8,11-12H,3-4H2,(H,17,19)(H2,16,22,23)/t11-,12-/m0/s1
AuxInfo	1/1/N:7,8,12,13,1,2,3,4,5,6,14,15,9,11,10,18,16,17,19,21,20,22,23,24/E:(5,6)(7,8)(22,23)/F:m/E:m/CRV:24.6/rA:39cCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;s5;s7;s8;s9s12;s10s13s14;s9;s10s11s16;;d9;d10;d11;;;s6s18d22d23;s1;s2;s3;s4;s7;s8;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;;0,-1.0057,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;.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;-.4337,.2487,0;-.4327,-1.2563,0;.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	CHEMBL5185236_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185236_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185236_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185236_s0.sdf