CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102936 (3044)

Formula C₁₈H₁₈N₄O₃S

MW 370.43

InChIKey PXDJFHKHAHQLSC-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 4.1767

PSA 112.33

MR 101.612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.15067

PM7_Total_Energy_ev -4259.23916

PM7_Electronic_Energy_ev -31054.24848

PM7_Dipole_Debye 2.41424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.594

PM7_LUMO_Energy_ev -0.879

PM7_COSMO_Area_square_ang 377.42

PM7_COSMO_Volue_cubic_ang 417.31

PM7_Electron_Affinity_ev 0.879

PM7_Ionization_Energy_ev 8.594

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 2.907897893713545

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

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

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

InChI 1/C18H18N4O3S/c1-26(24,25)22-14-7-4-11(5-8-14)13-6-9-15-16(10-13)20-21-17(15)19-18(23)12-2-3-12/h4-10,12,22H,2-3H2,1H3,(H2,19,20,21,23)/f/h19-20H

InChI_3D 1S/C18H18N4O3S/c1-26(24,25)22-14-7-4-11(5-8-14)13-6-9-15-16(10-13)20-21-17(15)19-18(23)12-2-3-12/h4-10,12,22H,2-3H2,1H3,(H2,19,20,21,23)

AuxInfo 1/1/N:18,15,16,3,4,2,5,6,1,7,9,17,10,12,8,11,13,14,22,20,19,21,23,24,25,26/E:(2,3)(4,5)(7,8)(24,25)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s3d4;s2d7s9;s7d8;s5d6;s8;;;s15;s14s15s16;;d13;s11s19;s12;s13s14;d14;;;s18s21d24d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s18;s20;s21;s22;/rC:.868,-.4979,0;;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.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;-5.8587,2.369,0;3.2858,.5022,0;2.6938,1.3168,0;-4.1295,3.374,0;3.0028,-1.2637,0;4.6501,-.7285,0;-4.4916,2.0069,0;-5.4966,3.736,0;-4.9941,2.8715,0;.8677,-.9979,0;-.4327,-.2506,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.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;-5.6074,1.9367,0;-6.1099,2.8012,0;-6.291,2.1177,0;2.8483,1.7923,0;-4.131,3.874,0;2.6682,-1.6352,0;

Duplicates CHEMBL102936

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102936.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102936.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102936.sdf

Formula	C₁₈H₁₈N₄O₃S
MW	370.43
InChIKey	PXDJFHKHAHQLSC-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	4.1767
PSA	112.33
MR	101.612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.15067
PM7_Total_Energy_ev	-4259.23916
PM7_Electronic_Energy_ev	-31054.24848
PM7_Dipole_Debye	2.41424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.594
PM7_LUMO_Energy_ev	-0.879
PM7_COSMO_Area_square_ang	377.42
PM7_COSMO_Volue_cubic_ang	417.31
PM7_Electron_Affinity_ev	0.879
PM7_Ionization_Energy_ev	8.594
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	2.907897893713545
OPENEYE_Name	~{N}-[6-[4-(methanesulfonamido)phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide
SMILES	c1cc(cc2c1c(n[nH]2)NC(=O)C3CC3)c4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1ccc(cc1)NS(=O)(=O)C
InChI	1/C18H18N4O3S/c1-26(24,25)22-14-7-4-11(5-8-14)13-6-9-15-16(10-13)20-21-17(15)19-18(23)12-2-3-12/h4-10,12,22H,2-3H2,1H3,(H2,19,20,21,23)/f/h19-20H
InChI_3D	1S/C18H18N4O3S/c1-26(24,25)22-14-7-4-11(5-8-14)13-6-9-15-16(10-13)20-21-17(15)19-18(23)12-2-3-12/h4-10,12,22H,2-3H2,1H3,(H2,19,20,21,23)
AuxInfo	1/1/N:18,15,16,3,4,2,5,6,1,7,9,17,10,12,8,11,13,14,22,20,19,21,23,24,25,26/E:(2,3)(4,5)(7,8)(24,25)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s3d4;s2d7s9;s7d8;s5d6;s8;;;s15;s14s15s16;;d13;s11s19;s12;s13s14;d14;;;s18s21d24d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s18;s18;s20;s21;s22;/rC:.868,-.4979,0;;-1.7306,.9982,0;-.8675,2.5033,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.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;-5.8587,2.369,0;3.2858,.5022,0;2.6938,1.3168,0;-4.1295,3.374,0;3.0028,-1.2637,0;4.6501,-.7285,0;-4.4916,2.0069,0;-5.4966,3.736,0;-4.9941,2.8715,0;.8677,-.9979,0;-.4327,-.2506,0;-1.7284,.4982,0;-.4348,2.7539,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.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;-5.6074,1.9367,0;-6.1099,2.8012,0;-6.291,2.1177,0;2.8483,1.7923,0;-4.131,3.874,0;2.6682,-1.6352,0;
Duplicates	CHEMBL102936
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102936.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102936.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102936.sdf