CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105213_t1 (5407)

Formula C₁₇H₁₃F₂N₃O

MW 313.31

InChIKey BONMYDUTHDSTHA-BDGWVKIONA-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 3.71

logP 3.9296

PSA 57.78

MR 83.2584

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.61611

PM7_Total_Energy_ev -4046.41628

PM7_Electronic_Energy_ev -26124.04403

PM7_Dipole_Debye 3.6538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 322.56

PM7_COSMO_Volue_cubic_ang 348.27

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.819

PM7_Electronigativity_ev 4.819

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 3.0832130908125333

OPENEYE_Name ~{N}-[6-(2,3-difluorophenyl)-1~{H}-indazol-3-yl]cyclopropanecarboxamide

SMILES c1cc(c(c(c1)F)F)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4

Canonical_SMILES O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1cccc(c1F)F

InChI 1/C17H13F2N3O/c18-13-3-1-2-11(15(13)19)10-6-7-12-14(8-10)21-22-16(12)20-17(23)9-4-5-9/h1-3,6-9H,4-5H2,(H2,20,21,22,23)/f/h20-21H

InChI_3D 1S/C17H13F2N3O/c18-13-3-1-2-11(15(13)19)10-6-7-12-14(8-10)21-22-16(12)20-17(23)9-4-5-9/h1-3,6-9H,4-5H2,(H2,20,21,22,23)

AuxInfo 1/1/N:1,3,5,15,16,4,2,6,17,8,9,7,11,10,12,13,14,22,23,20,18,19,21/E:(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s4d6;s3s8;s6d7;d5;d9s11;s7;;;s15;s14s15s16;s10;d13s18;s13s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s20;/rC:-1.7349,3.006,0;.868,-.4979,0;-.8674,2.5085,0;;-2.6024,2.5085,0;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-2.6025,1.5033,0;-1.735,.9956,0;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;-3.47,1.0059,0;-1.735,-.0044,0;-1.7349,3.506,0;.8677,-.9979,0;-.4348,2.7591,0;-.4327,-.2506,0;-3.0351,2.7592,0;.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;2.6682,-1.6352,0;

Duplicates CHEMBL105213_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105213_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105213_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105213_t1.sdf

Formula	C₁₇H₁₃F₂N₃O
MW	313.31
InChIKey	BONMYDUTHDSTHA-BDGWVKIONA-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	3.71
logP	3.9296
PSA	57.78
MR	83.2584
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.61611
PM7_Total_Energy_ev	-4046.41628
PM7_Electronic_Energy_ev	-26124.04403
PM7_Dipole_Debye	3.6538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	322.56
PM7_COSMO_Volue_cubic_ang	348.27
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.819
PM7_Electronigativity_ev	4.819
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	3.0832130908125333
OPENEYE_Name	~{N}-[6-(2,3-difluorophenyl)-1~{H}-indazol-3-yl]cyclopropanecarboxamide
SMILES	c1cc(c(c(c1)F)F)c2ccc3c(c2)[nH]nc3NC(=O)C4CC4
Canonical_SMILES	O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1cccc(c1F)F
InChI	1/C17H13F2N3O/c18-13-3-1-2-11(15(13)19)10-6-7-12-14(8-10)21-22-16(12)20-17(23)9-4-5-9/h1-3,6-9H,4-5H2,(H2,20,21,22,23)/f/h20-21H
InChI_3D	1S/C17H13F2N3O/c18-13-3-1-2-11(15(13)19)10-6-7-12-14(8-10)21-22-16(12)20-17(23)9-4-5-9/h1-3,6-9H,4-5H2,(H2,20,21,22,23)
AuxInfo	1/1/N:1,3,5,15,16,4,2,6,17,8,9,7,11,10,12,13,14,22,23,20,18,19,21/E:(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNNOFFHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s4d6;s3s8;s6d7;d5;d9s11;s7;;;s15;s14s15s16;s10;d13s18;s13s14;d14;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s20;/rC:-1.7349,3.006,0;.868,-.4979,0;-.8674,2.5085,0;;-2.6024,2.5085,0;.868,1.5137,0;1.736,-.0013,0;0,1.0058,0;-.8675,1.5033,0;1.736,1.0058,0;-2.6025,1.5033,0;-1.735,.9956,0;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;-3.47,1.0059,0;-1.735,-.0044,0;-1.7349,3.506,0;.8677,-.9979,0;-.4348,2.7591,0;-.4327,-.2506,0;-3.0351,2.7592,0;.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;2.6682,-1.6352,0;
Duplicates	CHEMBL105213_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105213_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105213_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105213_t1.sdf