CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103080 (3180)

Formula C₁₈H₁₈N₄O₃S

MW 370.43

InChIKey FUQAHBLEGDXXKS-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 0.14457

PM7_Total_Energy_ev -4259.20657

PM7_Electronic_Energy_ev -31623.11011

PM7_Dipole_Debye 8.62414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 374.71

PM7_COSMO_Volue_cubic_ang 420.02

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -4.7075

PM7_Electronigativity_ev 4.7075

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 2.9063024590163935

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

SMILES c1cc(cc(c1)NS(=O)(=O)C)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4

Canonical_SMILES O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1cccc(c1)NS(=O)(=O)C

InChI 1/C18H18N4O3S/c1-26(24,25)22-14-4-2-3-12(9-14)13-7-8-15-16(10-13)20-21-17(15)19-18(23)11-5-6-11/h2-4,7-11,22H,5-6H2,1H3,(H2,19,20,21,23)/f/h19-20H

InChI_3D 1S/C18H18N4O3S/c1-26(24,25)22-14-4-2-3-12(9-14)13-7-8-15-16(10-13)20-21-17(15)19-18(23)11-5-6-11/h2-4,7-11,22H,5-6H2,1H3,(H2,19,20,21,23)

AuxInfo 1/1/N:18,1,3,5,15,16,4,2,7,6,17,10,9,12,8,11,13,14,22,20,19,21,23,24,25,26/E:(5,6)(24,25)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s4d6;s3d7s9;s6d8;d5s7;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:-2.6025,1.4957,0;.868,-.4979,0;-1.7328,1.002,0;;-2.6068,2.5009,0;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-1.7416,3.0124,0;2.6938,-.3126,0;3.9809,-1.4716,0;5.2821,-2.284,0;4.9078,-3.2113,0;4.2899,-2.4227,0;-3.4856,5.7548,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7492,4.7624,0;3.0028,-1.2637,0;4.6501,-.7285,0;-2.1212,6.1268,0;-3.1136,4.3904,0;-2.6174,5.2586,0;-3.034,1.2432,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;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;-3.2375,6.1889,0;-3.7337,5.3207,0;-3.9197,6.0029,0;2.8483,1.7923,0;-1.3173,5.0142,0;2.6682,-1.6352,0;

Duplicates CHEMBL103080

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103080.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103080.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103080.sdf

Formula	C₁₈H₁₈N₄O₃S
MW	370.43
InChIKey	FUQAHBLEGDXXKS-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	0.14457
PM7_Total_Energy_ev	-4259.20657
PM7_Electronic_Energy_ev	-31623.11011
PM7_Dipole_Debye	8.62414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	374.71
PM7_COSMO_Volue_cubic_ang	420.02
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-4.7075
PM7_Electronigativity_ev	4.7075
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	2.9063024590163935
OPENEYE_Name	~{N}-[6-[3-(methanesulfonamido)phenyl]-1~{H}-indazol-3-yl]cyclopropanecarboxamide
SMILES	c1cc(cc(c1)NS(=O)(=O)C)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4
Canonical_SMILES	O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1cccc(c1)NS(=O)(=O)C
InChI	1/C18H18N4O3S/c1-26(24,25)22-14-4-2-3-12(9-14)13-7-8-15-16(10-13)20-21-17(15)19-18(23)11-5-6-11/h2-4,7-11,22H,5-6H2,1H3,(H2,19,20,21,23)/f/h19-20H
InChI_3D	1S/C18H18N4O3S/c1-26(24,25)22-14-4-2-3-12(9-14)13-7-8-15-16(10-13)20-21-17(15)19-18(23)11-5-6-11/h2-4,7-11,22H,5-6H2,1H3,(H2,19,20,21,23)
AuxInfo	1/1/N:18,1,3,5,15,16,4,2,7,6,17,10,9,12,8,11,13,14,22,20,19,21,23,24,25,26/E:(5,6)(24,25)/F:m/E:m/CRV:26.6/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s4d6;s3d7s9;s6d8;d5s7;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:-2.6025,1.4957,0;.868,-.4979,0;-1.7328,1.002,0;;-2.6068,2.5009,0;.868,1.5137,0;-.8719,2.5085,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-1.7416,3.0124,0;2.6938,-.3126,0;3.9809,-1.4716,0;5.2821,-2.284,0;4.9078,-3.2113,0;4.2899,-2.4227,0;-3.4856,5.7548,0;3.2858,.5022,0;2.6938,1.3168,0;-1.7492,4.7624,0;3.0028,-1.2637,0;4.6501,-.7285,0;-2.1212,6.1268,0;-3.1136,4.3904,0;-2.6174,5.2586,0;-3.034,1.2432,0;.8677,-.9979,0;-1.7306,.502,0;-.4327,-.2506,0;-3.0417,2.7477,0;.868,2.0137,0;-.4392,2.7591,0;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;-3.2375,6.1889,0;-3.7337,5.3207,0;-3.9197,6.0029,0;2.8483,1.7923,0;-1.3173,5.0142,0;2.6682,-1.6352,0;
Duplicates	CHEMBL103080
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103080.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103080.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103080.sdf