CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190899_t1 (2533163)

Formula C₁₆H₁₅N₅O₄S

MW 373.39

InChIKey NCMVMSGDGMNQIR-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 4.0974

PSA 158.38

MR 95.5298

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.78683

PM7_Total_Energy_ev -4454.03821

PM7_Electronic_Energy_ev -30761.24054

PM7_Dipole_Debye 11.4065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -1.52

PM7_COSMO_Area_square_ang 375.38

PM7_COSMO_Volue_cubic_ang 404.35

PM7_Electron_Affinity_ev 1.52

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 7.029

PM7_Global_Hardness_ev 3.5145

PM7_Global_Softness_ev 0.28453549580310145

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -0.878625

PM7_Electrophilicity_ev 3.605945404751743

OPENEYE_Name (~{N}~{E})-~{N}-[(2-hydroxy-1~{H}-indol-3-yl)imino]-2-(4-sulfamoylanilino)acetamide

SMILES c1ccc2c(c1)c(c([nH]2)O)N=NC(=O)CNc3ccc(cc3)S(=O)(=O)N

Canonical_SMILES O=C(/N=N/c1c(O)[nH]c2c1cccc2)CNc1ccc(cc1)S(=O)(=O)N

InChI 1/C16H15N5O4S/c17-26(24,25)11-7-5-10(6-8-11)18-9-14(22)20-21-15-12-3-1-2-4-13(12)19-16(15)23/h1-8,18-19,23H,9H2,(H2,17,24,25)/f/h17H2

InChI_3D 1S/C16H15N5O4S/c17-26(24,25)11-7-5-10(6-8-11)18-9-14(22)20-21-15-12-3-1-2-4-13(12)19-16(15)23/h1-8,18-19,23H,9H2,(H2,17,24,25)/b21-20+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,16,11,12,9,10,15,13,14,19,20,18,21,17,23,22,24,25,26/E:(5,6)(7,8)(24,25)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;;s15;s13;s10s14;;s11s16;s15w17;s14;d15;;;s12s19d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s18;s19;s19;s20;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-.3409,-4.9811,0;.0199,-3.284,0;-1.3241,-4.7721,0;-.9633,-3.075,0;1.736,-.0012,0;1.736,1.0058,0;.3261,-4.236,0;-1.6403,-3.8179,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;1.9734,-3.7009,0;3.0028,-1.2636,0;2.6938,1.3169,0;-3.5966,-3.402,0;1.3042,-4.444,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;-2.8264,-4.5881,0;-2.4105,-2.6318,0;-2.6185,-3.61,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-.1858,-5.4564,0;.355,-2.913,0;-1.6576,-5.1446,0;-1.1164,-2.599,0;2.345,-4.0355,0;1.6019,-3.3663,0;2.8483,1.7924,0;-3.9312,-3.7736,0;-3.7511,-2.9265,0;1.4587,-4.9195,0;4.5358,.9354,0;

Duplicates CHEMBL5190899_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190899_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190899_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190899_t1.sdf

Formula	C₁₆H₁₅N₅O₄S
MW	373.39
InChIKey	NCMVMSGDGMNQIR-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	4.0974
PSA	158.38
MR	95.5298
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.78683
PM7_Total_Energy_ev	-4454.03821
PM7_Electronic_Energy_ev	-30761.24054
PM7_Dipole_Debye	11.4065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-1.52
PM7_COSMO_Area_square_ang	375.38
PM7_COSMO_Volue_cubic_ang	404.35
PM7_Electron_Affinity_ev	1.52
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	7.029
PM7_Global_Hardness_ev	3.5145
PM7_Global_Softness_ev	0.28453549580310145
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-0.878625
PM7_Electrophilicity_ev	3.605945404751743
OPENEYE_Name	(~{N}~{E})-~{N}-[(2-hydroxy-1~{H}-indol-3-yl)imino]-2-(4-sulfamoylanilino)acetamide
SMILES	c1ccc2c(c1)c(c([nH]2)O)N=NC(=O)CNc3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	O=C(/N=N/c1c(O)[nH]c2c1cccc2)CNc1ccc(cc1)S(=O)(=O)N
InChI	1/C16H15N5O4S/c17-26(24,25)11-7-5-10(6-8-11)18-9-14(22)20-21-15-12-3-1-2-4-13(12)19-16(15)23/h1-8,18-19,23H,9H2,(H2,17,24,25)/f/h17H2
InChI_3D	1S/C16H15N5O4S/c17-26(24,25)11-7-5-10(6-8-11)18-9-14(22)20-21-15-12-3-1-2-4-13(12)19-16(15)23/h1-8,18-19,23H,9H2,(H2,17,24,25)/b21-20+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,16,11,12,9,10,15,13,14,19,20,18,21,17,23,22,24,25,26/E:(5,6)(7,8)(24,25)/F:m/E:m/CRV:26.6/rA:41nCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;;s15;s13;s10s14;;s11s16;s15w17;s14;d15;;;s12s19d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s18;s19;s19;s20;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;-.3409,-4.9811,0;.0199,-3.284,0;-1.3241,-4.7721,0;-.9633,-3.075,0;1.736,-.0012,0;1.736,1.0058,0;.3261,-4.236,0;-1.6403,-3.8179,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;1.9734,-3.7009,0;3.0028,-1.2636,0;2.6938,1.3169,0;-3.5966,-3.402,0;1.3042,-4.444,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;-2.8264,-4.5881,0;-2.4105,-2.6318,0;-2.6185,-3.61,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-.1858,-5.4564,0;.355,-2.913,0;-1.6576,-5.1446,0;-1.1164,-2.599,0;2.345,-4.0355,0;1.6019,-3.3663,0;2.8483,1.7924,0;-3.9312,-3.7736,0;-3.7511,-2.9265,0;1.4587,-4.9195,0;4.5358,.9354,0;
Duplicates	CHEMBL5190899_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190899_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190899_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190899_t1.sdf