CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14995 (12172)

Formula C₂₁H₁₆F₃N₃O₂

MW 399.38

InChIKey XLLRLAABUFOJPC-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 5.3301

PSA 60.06

MR 101.93

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.95002

PM7_Total_Energy_ev -5339.95163

PM7_Electronic_Energy_ev -38335.09562

PM7_Dipole_Debye 4.83811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.365

PM7_LUMO_Energy_ev -0.798

PM7_COSMO_Area_square_ang 394.9

PM7_COSMO_Volue_cubic_ang 440.52

PM7_Electron_Affinity_ev 0.798

PM7_Ionization_Energy_ev 8.365

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 2.7739054116558743

OPENEYE_Name 2-methyl-~{N}-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide

SMILES c1ccc2c(c1)c(nn2Cc3ccc(cc3)C(F)(F)F)NC(=O)c4ccoc4C

Canonical_SMILES O=C(c1ccoc1C)Nc1nn(c2c1cccc2)Cc1ccc(cc1)C(F)(F)F

InChI 1/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)/f/h25H

InChI_3D 1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)

AuxInfo 1/1/N:19,1,2,3,8,4,5,6,7,9,10,20,16,13,14,12,11,15,17,18,21,27,28,29,24,22,23,25,26/E:(6,7)(8,9)(22,23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;d3;s9;s4d5;s6d7;d8s11;d12;s11;s12;s16;s13;s14;d17;s15s20s22;s17s18;d18;s10s16;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s24;/rC:;0,1.0058,0;.868,-.4979,0;2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,1.5137,0;5.2427,-2.7311,0;5.2413,-3.731,0;1.736,-.0013,0;4.2899,-2.4227,0;3.3119,3.2189,0;3.9332,5.1309,0;1.736,1.0058,0;3.7002,-3.2322,0;2.6938,-.3126,0;3.9809,-1.4716,0;2.7002,-3.232,0;3.0029,2.2678,0;4.2423,6.0819,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.6501,-.7285,0;4.2913,-4.0445,0;3.2912,6.391,0;5.1933,5.7729,0;4.5513,7.033,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;.868,2.0137,0;5.6473,-2.4372,0;5.6462,-4.0243,0;2.7,-3.732,0;2.7003,-2.732,0;2.2002,-3.2319,0;3.4784,2.1133,0;2.5273,2.4224,0;2.6682,-1.6352,0;

Duplicates DB14995

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14995.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14995.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14995.sdf

Formula	C₂₁H₁₆F₃N₃O₂
MW	399.38
InChIKey	XLLRLAABUFOJPC-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	5.3301
PSA	60.06
MR	101.93
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.95002
PM7_Total_Energy_ev	-5339.95163
PM7_Electronic_Energy_ev	-38335.09562
PM7_Dipole_Debye	4.83811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.365
PM7_LUMO_Energy_ev	-0.798
PM7_COSMO_Area_square_ang	394.9
PM7_COSMO_Volue_cubic_ang	440.52
PM7_Electron_Affinity_ev	0.798
PM7_Ionization_Energy_ev	8.365
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	2.7739054116558743
OPENEYE_Name	2-methyl-~{N}-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide
SMILES	c1ccc2c(c1)c(nn2Cc3ccc(cc3)C(F)(F)F)NC(=O)c4ccoc4C
Canonical_SMILES	O=C(c1ccoc1C)Nc1nn(c2c1cccc2)Cc1ccc(cc1)C(F)(F)F
InChI	1/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)/f/h25H
InChI_3D	1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)
AuxInfo	1/1/N:19,1,2,3,8,4,5,6,7,9,10,20,16,13,14,12,11,15,17,18,21,27,28,29,24,22,23,25,26/E:(6,7)(8,9)(22,23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d9;d3;s9;s4d5;s6d7;d8s11;d12;s11;s12;s16;s13;s14;d17;s15s20s22;s17s18;d18;s10s16;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s24;/rC:;0,1.0058,0;.868,-.4979,0;2.6406,3.9601,0;4.2907,3.4239,0;2.9513,4.9161,0;4.6013,4.3799,0;.868,1.5137,0;5.2427,-2.7311,0;5.2413,-3.731,0;1.736,-.0013,0;4.2899,-2.4227,0;3.3119,3.2189,0;3.9332,5.1309,0;1.736,1.0058,0;3.7002,-3.2322,0;2.6938,-.3126,0;3.9809,-1.4716,0;2.7002,-3.232,0;3.0029,2.2678,0;4.2423,6.0819,0;3.2858,.5022,0;2.6938,1.3168,0;3.0028,-1.2637,0;4.6501,-.7285,0;4.2913,-4.0445,0;3.2912,6.391,0;5.1933,5.7729,0;4.5513,7.033,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;2.1517,3.8555,0;4.6247,3.0519,0;2.6156,5.2867,0;5.0907,4.4824,0;.868,2.0137,0;5.6473,-2.4372,0;5.6462,-4.0243,0;2.7,-3.732,0;2.7003,-2.732,0;2.2002,-3.2319,0;3.4784,2.1133,0;2.5273,2.4224,0;2.6682,-1.6352,0;
Duplicates	DB14995
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14995.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14995.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14995.sdf