CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103112_t0 (3207)

Formula C₁₇H₁₃F₂N₃O

MW 313.31

InChIKey DTGPKFQJLDVXNF-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 3.9296

PSA 57.78

MR 83.2584

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.87372

PM7_Total_Energy_ev -4046.44719

PM7_Electronic_Energy_ev -25806.91861

PM7_Dipole_Debye 6.6904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 323.55

PM7_COSMO_Volue_cubic_ang 348.46

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 3.015096021220159

OPENEYE_Name ~{N}-[6-(3,4-difluorophenyl)-2~{H}-indazol-3-yl]cyclopropanecarboxamide

SMILES c1cc(cc2c1c([nH]n2)NC(=O)C3CC3)c4ccc(c(c4)F)F

Canonical_SMILES O=C(C1CC1)Nc1[nH]nc2c1ccc(c2)c1ccc(c(c1)F)F

InChI 1/C17H13F2N3O/c18-13-6-4-10(7-14(13)19)11-3-5-12-15(8-11)21-22-16(12)20-17(23)9-1-2-9/h3-9H,1-2H2,(H2,20,21,22,23)/f/h20,22H

InChI_3D 1S/C17H13F2N3O/c18-13-6-4-10(7-14(13)19)11-3-5-12-15(8-11)21-22-16(12)20-17(23)9-1-2-9/h3-9H,1-2H2,(H2,20,21,22,23)

AuxInfo 1/1/N:15,16,2,3,1,4,6,5,17,9,8,7,11,12,10,13,14,22,23,20,18,19,21/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3d6s8;s5s7;s4;s6d11;d7;;;s15;s14s15s16;d10;s13s18;s13s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s19;s20;/rC:.868,-.4979,0;;-1.7328,1.002,0;-2.6025,1.4957,0;.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;-2.6068,2.5009,0;-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;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;4.6501,-.7285,0;-3.4765,2.9946,0;-1.7459,4.0124,0;.8677,-.9979,0;-.4327,-.2506,0;-1.7306,.502,0;-3.034,1.2432,0;.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;3.7858,.5022,0;2.6682,-1.6352,0;

Duplicates CHEMBL103112_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103112_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103112_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103112_t0.sdf

Formula	C₁₇H₁₃F₂N₃O
MW	313.31
InChIKey	DTGPKFQJLDVXNF-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	3.9296
PSA	57.78
MR	83.2584
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.87372
PM7_Total_Energy_ev	-4046.44719
PM7_Electronic_Energy_ev	-25806.91861
PM7_Dipole_Debye	6.6904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	323.55
PM7_COSMO_Volue_cubic_ang	348.46
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	3.015096021220159
OPENEYE_Name	~{N}-[6-(3,4-difluorophenyl)-2~{H}-indazol-3-yl]cyclopropanecarboxamide
SMILES	c1cc(cc2c1c([nH]n2)NC(=O)C3CC3)c4ccc(c(c4)F)F
Canonical_SMILES	O=C(C1CC1)Nc1[nH]nc2c1ccc(c2)c1ccc(c(c1)F)F
InChI	1/C17H13F2N3O/c18-13-6-4-10(7-14(13)19)11-3-5-12-15(8-11)21-22-16(12)20-17(23)9-1-2-9/h3-9H,1-2H2,(H2,20,21,22,23)/f/h20,22H
InChI_3D	1S/C17H13F2N3O/c18-13-6-4-10(7-14(13)19)11-3-5-12-15(8-11)21-22-16(12)20-17(23)9-1-2-9/h3-9H,1-2H2,(H2,20,21,22,23)
AuxInfo	1/1/N:15,16,2,3,1,4,6,5,17,9,8,7,11,12,10,13,14,22,23,20,18,19,21/E:(1,2)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2d5;s3d6s8;s5s7;s4;s6d11;d7;;;s15;s14s15s16;d10;s13s18;s13s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s19;s20;/rC:.868,-.4979,0;;-1.7328,1.002,0;-2.6025,1.4957,0;.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;-2.6068,2.5009,0;-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;2.6938,1.3168,0;3.2858,.5022,0;3.0028,-1.2637,0;4.6501,-.7285,0;-3.4765,2.9946,0;-1.7459,4.0124,0;.8677,-.9979,0;-.4327,-.2506,0;-1.7306,.502,0;-3.034,1.2432,0;.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;3.7858,.5022,0;2.6682,-1.6352,0;
Duplicates	CHEMBL103112_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103112_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103112_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103112_t0.sdf