CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103098 (3192)

Formula C₁₇H₁₆N₄O₃S

MW 356.4

InChIKey ZZTJLVZEYMOZSD-OOUOYJAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 4.0799

PSA 126.32

MR 94.3368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.5014

PM7_Total_Energy_ev -4109.31203

PM7_Electronic_Energy_ev -29034.19959

PM7_Dipole_Debye 1.5709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 361.47

PM7_COSMO_Volue_cubic_ang 393.81

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -4.872

PM7_Electronigativity_ev 4.872

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 3.117465721040189

OPENEYE_Name ~{N}-[6-(4-sulfamoylphenyl)-1~{H}-indazol-3-yl]cyclopropanecarboxamide

SMILES c1cc(cc2c1c(n[nH]2)NC(=O)C3CC3)c4ccc(cc4)S(=O)(=O)N

Canonical_SMILES O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1ccc(cc1)S(=O)(=O)N

InChI 1/C17H16N4O3S/c18-25(23,24)13-6-3-10(4-7-13)12-5-8-14-15(9-12)20-21-16(14)19-17(22)11-1-2-11/h3-9,11H,1-2H2,(H2,18,23,24)(H2,19,20,21,22)/f/h19-20H,18H2

InChI_3D 1S/C17H16N4O3S/c18-25(23,24)13-6-3-10(4-7-13)12-5-8-14-15(9-12)20-21-16(14)19-17(22)11-1-2-11/h3-9,11H,1-2H2,(H2,18,23,24)(H2,19,20,21,22)

AuxInfo 1/1/N:15,16,3,4,2,5,6,1,7,9,17,10,12,8,11,13,14,20,21,19,18,22,23,24,25/E:(1,2)(3,4)(6,7)(23,24)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s3d4;s2d7s9;s7d8;s5d6;s8;;;s15;s14s15s16;d13;s11s18;;s13s14;d14;;;s12s20d23d24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s19;s20;s20;s21;/rC:.868,-.4979,0;;-.8675,2.5033,0;-1.7306,.9982,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;1.736,1.0058,0;-2.6115,2.5034,0;2.6938,-.3126,0;3.9809,-1.4716,0;5.2821,-2.284,0;4.9078,-3.2113,0;4.2899,-2.4227,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3464,3.4984,0;3.0028,-1.2637,0;4.6501,-.7285,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;.8677,-.9979,0;-.4327,-.2506,0;-.4348,2.7539,0;-1.7284,.4982,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;5.7712,-2.388,0;5.2998,-1.7843,0;4.5736,-3.5833,0;5.332,-3.476,0;3.8486,-2.6577,0;2.8483,1.7923,0;-4.3479,3.9984,0;-4.7787,3.2471,0;2.6682,-1.6352,0;

Duplicates CHEMBL103098

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103098.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103098.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103098.sdf

Formula	C₁₇H₁₆N₄O₃S
MW	356.4
InChIKey	ZZTJLVZEYMOZSD-OOUOYJAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	4.0799
PSA	126.32
MR	94.3368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.5014
PM7_Total_Energy_ev	-4109.31203
PM7_Electronic_Energy_ev	-29034.19959
PM7_Dipole_Debye	1.5709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	361.47
PM7_COSMO_Volue_cubic_ang	393.81
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-4.872
PM7_Electronigativity_ev	4.872
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	3.117465721040189
OPENEYE_Name	~{N}-[6-(4-sulfamoylphenyl)-1~{H}-indazol-3-yl]cyclopropanecarboxamide
SMILES	c1cc(cc2c1c(n[nH]2)NC(=O)C3CC3)c4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1ccc(cc1)S(=O)(=O)N
InChI	1/C17H16N4O3S/c18-25(23,24)13-6-3-10(4-7-13)12-5-8-14-15(9-12)20-21-16(14)19-17(22)11-1-2-11/h3-9,11H,1-2H2,(H2,18,23,24)(H2,19,20,21,22)/f/h19-20H,18H2
InChI_3D	1S/C17H16N4O3S/c18-25(23,24)13-6-3-10(4-7-13)12-5-8-14-15(9-12)20-21-16(14)19-17(22)11-1-2-11/h3-9,11H,1-2H2,(H2,18,23,24)(H2,19,20,21,22)
AuxInfo	1/1/N:15,16,3,4,2,5,6,1,7,9,17,10,12,8,11,13,14,20,21,19,18,22,23,24,25/E:(1,2)(3,4)(6,7)(23,24)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s3d4;s2d7s9;s7d8;s5d6;s8;;;s15;s14s15s16;d13;s11s18;;s13s14;d14;;;s12s20d23d24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s19;s20;s20;s21;/rC:.868,-.4979,0;;-.8675,2.5033,0;-1.7306,.9982,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;1.736,-.0013,0;-.8675,1.5033,0;0,1.0058,0;1.736,1.0058,0;-2.6115,2.5034,0;2.6938,-.3126,0;3.9809,-1.4716,0;5.2821,-2.284,0;4.9078,-3.2113,0;4.2899,-2.4227,0;3.2858,.5022,0;2.6938,1.3168,0;-4.3464,3.4984,0;3.0028,-1.2637,0;4.6501,-.7285,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;.8677,-.9979,0;-.4327,-.2506,0;-.4348,2.7539,0;-1.7284,.4982,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;5.7712,-2.388,0;5.2998,-1.7843,0;4.5736,-3.5833,0;5.332,-3.476,0;3.8486,-2.6577,0;2.8483,1.7923,0;-4.3479,3.9984,0;-4.7787,3.2471,0;2.6682,-1.6352,0;
Duplicates	CHEMBL103098
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103098.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103098.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103098.sdf