CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12978 (10745)

Formula C₂₀H₁₅ClF₃N₅

MW 417.82

InChIKey JGWRKYUXBBNENE-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.25

logP 5.301

PSA 66.49

MR 104.941

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.76327

PM7_Total_Energy_ev -5253.17228

PM7_Electronic_Energy_ev -36304.60041

PM7_Dipole_Debye 6.25613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 407.14

PM7_COSMO_Volue_cubic_ang 453.4

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 3.3476954128440366

OPENEYE_Name 5-[(5-chloro-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)methyl]-~{N}-[[6-(trifluoromethyl)-3-pyridyl]methyl]pyridin-2-amine

SMILES c1cc(ncc1CNc2ccc(cn2)Cc3c[nH]c4c3cc(cn4)Cl)C(F)(F)F

Canonical_SMILES Clc1cnc2c(c1)c(c[nH]2)Cc1ccc(nc1)NCc1ccc(nc1)C(F)(F)F

InChI 1/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)/f/h27-28H

InChI_3D 1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)

AuxInfo 1/1/N:1,2,3,4,18,5,7,6,19,9,8,12,11,13,14,10,15,17,16,20,29,26,27,28,21,23,25,24,22/E:(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNFFFClHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;d5;s1d6;s2d7;d9s10;s5d8;s3;s10;s4;s12s13;s11;s15;s6d15;s8d16;s7d17;s9s16;s17s19;s20;s20;s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s24;s25;/rC:1.9143,7.3479,0;2.6439,3.9631,0;1.2387,8.0852,0;2.9488,4.9155,0;.868,1.5137,0;3.1969,8.5165,0;4.2948,3.4293,0;;3.2858,.5022,0;1.736,1.0058,0;2.8918,7.5587,0;3.3119,3.2189,0;2.6938,1.3168,0;0,1.0058,0;1.5437,9.043,0;1.736,-.0013,0;3.9317,5.1259,0;3.0029,2.2678,0;3.5642,6.8185,0;.8681,9.7803,0;2.5244,9.2635,0;.868,-.4979,0;4.6097,4.3838,0;2.6938,-.3126,0;4.2366,6.0782,0;.1308,9.1046,0;1.6053,10.4559,0;.1925,10.5175,0;-.8675,1.5033,0;1.7625,6.8715,0;2.1549,3.8584,0;.7503,7.9777,0;2.6131,5.2861,0;.868,2.0137,0;3.6857,8.6218,0;4.6288,3.0572,0;-.4327,-.2506,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.9343,7.1546,0;3.1941,6.4823,0;2.8483,-.7881,0;4.7252,6.1843,0;

Duplicates DB12978

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12978.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12978.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12978.sdf

Formula	C₂₀H₁₅ClF₃N₅
MW	417.82
InChIKey	JGWRKYUXBBNENE-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.25
logP	5.301
PSA	66.49
MR	104.941
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.76327
PM7_Total_Energy_ev	-5253.17228
PM7_Electronic_Energy_ev	-36304.60041
PM7_Dipole_Debye	6.25613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	407.14
PM7_COSMO_Volue_cubic_ang	453.4
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	3.3476954128440366
OPENEYE_Name	5-[(5-chloro-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)methyl]-~{N}-[[6-(trifluoromethyl)-3-pyridyl]methyl]pyridin-2-amine
SMILES	c1cc(ncc1CNc2ccc(cn2)Cc3c[nH]c4c3cc(cn4)Cl)C(F)(F)F
Canonical_SMILES	Clc1cnc2c(c1)c(c[nH]2)Cc1ccc(nc1)NCc1ccc(nc1)C(F)(F)F
InChI	1/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)/f/h27-28H
InChI_3D	1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
AuxInfo	1/1/N:1,2,3,4,18,5,7,6,19,9,8,12,11,13,14,10,15,17,16,20,29,26,27,28,21,23,25,24,22/E:(22,23,24)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNNFFFClHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;d5;s1d6;s2d7;d9s10;s5d8;s3;s10;s4;s12s13;s11;s15;s6d15;s8d16;s7d17;s9s16;s17s19;s20;s20;s20;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s24;s25;/rC:1.9143,7.3479,0;2.6439,3.9631,0;1.2387,8.0852,0;2.9488,4.9155,0;.868,1.5137,0;3.1969,8.5165,0;4.2948,3.4293,0;;3.2858,.5022,0;1.736,1.0058,0;2.8918,7.5587,0;3.3119,3.2189,0;2.6938,1.3168,0;0,1.0058,0;1.5437,9.043,0;1.736,-.0013,0;3.9317,5.1259,0;3.0029,2.2678,0;3.5642,6.8185,0;.8681,9.7803,0;2.5244,9.2635,0;.868,-.4979,0;4.6097,4.3838,0;2.6938,-.3126,0;4.2366,6.0782,0;.1308,9.1046,0;1.6053,10.4559,0;.1925,10.5175,0;-.8675,1.5033,0;1.7625,6.8715,0;2.1549,3.8584,0;.7503,7.9777,0;2.6131,5.2861,0;.868,2.0137,0;3.6857,8.6218,0;4.6288,3.0572,0;-.4327,-.2506,0;3.7858,.5022,0;3.4784,2.1133,0;2.5273,2.4224,0;3.9343,7.1546,0;3.1941,6.4823,0;2.8483,-.7881,0;4.7252,6.1843,0;
Duplicates	DB12978
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12978.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12978.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12978.sdf