CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191276_t0 (2533575)

Formula C₁₇H₁₂F₃N₅O₂

MW 375.31

InChIKey BNXKZRXFXQGJIN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 5.0709

PSA 106.16

MR 93.9866

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.32659

PM7_Total_Energy_ev -5164.72682

PM7_Electronic_Energy_ev -33966.312

PM7_Dipole_Debye 4.29572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev -1.412

PM7_COSMO_Area_square_ang 361.34

PM7_COSMO_Volue_cubic_ang 392.79

PM7_Electron_Affinity_ev 1.412

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 7.344

PM7_Global_Hardness_ev 3.672

PM7_Global_Softness_ev 0.27233115468409586

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -0.918

PM7_Electrophilicity_ev 3.519479302832244

OPENEYE_Name ~{N}-[(5-nitro-1~{H}-indol-2-yl)methyl]-6-(trifluoromethyl)-1~{H}-indazol-4-amine

SMILES c1cc(cc2c1[nH]c(c2)CNc3cc(cc4c3cn[nH]4)C(F)(F)F)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)cc([nH]2)CNc1cc(cc2c1cn[nH]2)C(F)(F)F

InChI 1/C17H12F3N5O2/c18-17(19,20)10-5-15(13-8-22-24-16(13)6-10)21-7-11-3-9-4-12(25(26)27)1-2-14(9)23-11/h1-6,8,21,23H,7H2,(H,22,24)/f/h24H

InChI_3D 1S/C17H13F3N5O2/c18-17(19,20)10-5-15(13-8-22-24-16(13)6-10)21-7-11-3-9-4-12(25(26)27)1-2-14(9)23-11/h1-6,8,21,23H,7H2,(H,22,24)(H,26,27)

AuxInfo 1/1/N:2,1,4,3,6,5,16,7,8,10,15,14,9,11,13,12,17,25,26,27,21,18,19,20,22,23,24/E:(18,19,20)(26,27)/F:m/E:m/CRV:25.5/rA:39nCCCCCCCCCCCCCCCCCNNNNN+O-OFFFHHHHHHHHHHHH/rB:d1;;;;;;s3s4;s7;d5s6;s1d8;s5d9;d6s9;s2d3;d4;s15;s10;d7;s11s15;s12s18;s13s16;s14;s22;d22;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s19;s20;s21;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;6.7927,-2.1051,0;6.7865,-.3602,0;4.298,-1.4379,0;1.736,-.0012,0;5.283,-1.228,0;7.2899,-1.2309,0;1.736,1.0058,0;5.7871,-2.0998,0;5.7859,-.3636,0;;3.2858,.5023,0;4.2858,.5024,0;8.2899,-1.2274,0;4.1933,-2.4396,0;2.6938,1.3169,0;5.1136,-2.8485,0;5.2858,.5024,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.732,-.0025,0;8.2864,-.2274,0;8.2935,-2.2273,0;9.2899,-1.2238,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;7.043,-2.5379,0;7.0356,.0734,0;3.9262,-1.1035,0;4.2858,1.0024,0;4.2858,.0024,0;2.8483,1.7924,0;5.2178,-3.3375,0;5.5358,.9354,0;

Duplicates CHEMBL5191276_t0;CHEMBL5191276_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191276_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191276_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191276_t0.sdf

Formula	C₁₇H₁₂F₃N₅O₂
MW	375.31
InChIKey	BNXKZRXFXQGJIN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	5.0709
PSA	106.16
MR	93.9866
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.32659
PM7_Total_Energy_ev	-5164.72682
PM7_Electronic_Energy_ev	-33966.312
PM7_Dipole_Debye	4.29572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	-1.412
PM7_COSMO_Area_square_ang	361.34
PM7_COSMO_Volue_cubic_ang	392.79
PM7_Electron_Affinity_ev	1.412
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	7.344
PM7_Global_Hardness_ev	3.672
PM7_Global_Softness_ev	0.27233115468409586
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-0.918
PM7_Electrophilicity_ev	3.519479302832244
OPENEYE_Name	~{N}-[(5-nitro-1~{H}-indol-2-yl)methyl]-6-(trifluoromethyl)-1~{H}-indazol-4-amine
SMILES	c1cc(cc2c1[nH]c(c2)CNc3cc(cc4c3cn[nH]4)C(F)(F)F)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)cc([nH]2)CNc1cc(cc2c1cn[nH]2)C(F)(F)F
InChI	1/C17H12F3N5O2/c18-17(19,20)10-5-15(13-8-22-24-16(13)6-10)21-7-11-3-9-4-12(25(26)27)1-2-14(9)23-11/h1-6,8,21,23H,7H2,(H,22,24)/f/h24H
InChI_3D	1S/C17H13F3N5O2/c18-17(19,20)10-5-15(13-8-22-24-16(13)6-10)21-7-11-3-9-4-12(25(26)27)1-2-14(9)23-11/h1-6,8,21,23H,7H2,(H,22,24)(H,26,27)
AuxInfo	1/1/N:2,1,4,3,6,5,16,7,8,10,15,14,9,11,13,12,17,25,26,27,21,18,19,20,22,23,24/E:(18,19,20)(26,27)/F:m/E:m/CRV:25.5/rA:39nCCCCCCCCCCCCCCCCCNNNNN+O-OFFFHHHHHHHHHHHH/rB:d1;;;;;;s3s4;s7;d5s6;s1d8;s5d9;d6s9;s2d3;d4;s15;s10;d7;s11s15;s12s18;s13s16;s14;s22;d22;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s19;s20;s21;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;6.7927,-2.1051,0;6.7865,-.3602,0;4.298,-1.4379,0;1.736,-.0012,0;5.283,-1.228,0;7.2899,-1.2309,0;1.736,1.0058,0;5.7871,-2.0998,0;5.7859,-.3636,0;;3.2858,.5023,0;4.2858,.5024,0;8.2899,-1.2274,0;4.1933,-2.4396,0;2.6938,1.3169,0;5.1136,-2.8485,0;5.2858,.5024,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.732,-.0025,0;8.2864,-.2274,0;8.2935,-2.2273,0;9.2899,-1.2238,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;7.043,-2.5379,0;7.0356,.0734,0;3.9262,-1.1035,0;4.2858,1.0024,0;4.2858,.0024,0;2.8483,1.7924,0;5.2178,-3.3375,0;5.5358,.9354,0;
Duplicates	CHEMBL5191276_t0;CHEMBL5191276_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191276_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191276_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191276_t0.sdf