CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191912_p0 (2534254)

Formula C₂₁H₂₃F₂N₅O₂

MW 415.44

InChIKey QAYXPOVVNWSHEE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.807

PSA 74.35

MR 117.273

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.58169

PM7_Total_Energy_ev -5342.12029

PM7_Electronic_Energy_ev -40383.1016

PM7_Dipole_Debye 4.06982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.548

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 423.5

PM7_COSMO_Volue_cubic_ang 471.75

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.548

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -4.866

PM7_Electronigativity_ev 4.866

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 3.2153661053775124

OPENEYE_Name 7-[[4-[6-(difluoromethoxy)-3-pyridyl]piperazin-1-yl]methyl]-3-ethyl-1~{H}-1,5-naphthyridin-2-one

SMILES c1cc(ncc1N2CCN(CC2)Cc3cc4c(cc(c(=O)[nH]4)CC)nc3)OC(F)F

Canonical_SMILES CCc1cc2ncc(cc2[nH]c1=O)CN1CCN(CC1)c1ccc(nc1)OC(F)F

InChI 1/C21H23F2N5O2/c1-2-15-10-17-18(26-20(15)29)9-14(11-24-17)13-27-5-7-28(8-6-27)16-3-4-19(25-12-16)30-21(22)23/h3-4,9-12,21H,2,5-8,13H2,1H3,(H,26,29)/f/h26H

InChI_3D 1S/C21H23F2N5O2/c1-2-15-10-17-18(26-20(15)29)9-14(11-24-17)13-27-5-7-28(8-6-27)16-3-4-19(25-12-16)30-21(22)23/h3-4,9-12,21H,2,5-8,13H2,1H3,(H,26,29)

AuxInfo 1/1/N:18,20,1,2,16,17,14,15,3,11,4,5,19,6,12,7,9,8,10,13,21,29,30,22,23,24,26,25,27,28/E:(5,6)(7,8)(22,23)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;;;s14;s15;;s6;s12s18;;d4s9;s5d10;s8s13;s7s14s15;s16s17s19;d13;s10s21;s21;s21;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-5.2117,1.9909,0;-6.0813,2.4846,0;.8707,.5096,0;0,-1.0089,0;-4.3508,3.4974,0;;-4.3464,2.4922,0;1.7414,0,0;1.7371,-1.0089,0;-6.0858,3.4898,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.6157,2.4998,0;-3.4787,.9948,0;-1.7438,1.9998,0;-2.6067,.4948,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;-6.9628,4.9834,0;.8707,-1.5082,0;-5.2205,4.0013,0;2.6125,.5036,0;-3.4789,1.9948,0;-1.735,.9949,0;4.3535,.4879,0;-6.9555,3.9834,0;-5.9629,4.9907,0;-7.9628,4.976,0;-5.2095,1.4909,0;-6.5129,2.232,0;.8707,1.0096,0;-.4326,-1.2595,0;-3.9182,3.7481,0;2.6011,-2.0142,0;-2.9389,2.8812,0;-2.2958,2.884,0;-3.6487,.5246,0;-3.9712,1.0811,0;-1.5751,2.4705,0;-1.2508,1.9163,0;-2.2857,.1115,0;-2.9277,.1115,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;-6.9665,5.4833,0;2.614,1.0036,0;

Duplicates CHEMBL5191912_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p0.sdf

Formula	C₂₁H₂₃F₂N₅O₂
MW	415.44
InChIKey	QAYXPOVVNWSHEE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.807
PSA	74.35
MR	117.273
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.58169
PM7_Total_Energy_ev	-5342.12029
PM7_Electronic_Energy_ev	-40383.1016
PM7_Dipole_Debye	4.06982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.548
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	423.5
PM7_COSMO_Volue_cubic_ang	471.75
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.548
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-4.866
PM7_Electronigativity_ev	4.866
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	3.2153661053775124
OPENEYE_Name	7-[[4-[6-(difluoromethoxy)-3-pyridyl]piperazin-1-yl]methyl]-3-ethyl-1~{H}-1,5-naphthyridin-2-one
SMILES	c1cc(ncc1N2CCN(CC2)Cc3cc4c(cc(c(=O)[nH]4)CC)nc3)OC(F)F
Canonical_SMILES	CCc1cc2ncc(cc2[nH]c1=O)CN1CCN(CC1)c1ccc(nc1)OC(F)F
InChI	1/C21H23F2N5O2/c1-2-15-10-17-18(26-20(15)29)9-14(11-24-17)13-27-5-7-28(8-6-27)16-3-4-19(25-12-16)30-21(22)23/h3-4,9-12,21H,2,5-8,13H2,1H3,(H,26,29)/f/h26H
InChI_3D	1S/C21H23F2N5O2/c1-2-15-10-17-18(26-20(15)29)9-14(11-24-17)13-27-5-7-28(8-6-27)16-3-4-19(25-12-16)30-21(22)23/h3-4,9-12,21H,2,5-8,13H2,1H3,(H,26,29)
AuxInfo	1/1/N:18,20,1,2,16,17,14,15,3,11,4,5,19,6,12,7,9,8,10,13,21,29,30,22,23,24,26,25,27,28/E:(5,6)(7,8)(22,23)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s3;d8;s2;s9;d11;s12;;;s14;s15;;s6;s12s18;;d4s9;s5d10;s8s13;s7s14s15;s16s17s19;d13;s10s21;s21;s21;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;/rC:-5.2117,1.9909,0;-6.0813,2.4846,0;.8707,.5096,0;0,-1.0089,0;-4.3508,3.4974,0;;-4.3464,2.4922,0;1.7414,0,0;1.7371,-1.0089,0;-6.0858,3.4898,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.6157,2.4998,0;-3.4787,.9948,0;-1.7438,1.9998,0;-2.6067,.4948,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;-6.9628,4.9834,0;.8707,-1.5082,0;-5.2205,4.0013,0;2.6125,.5036,0;-3.4789,1.9948,0;-1.735,.9949,0;4.3535,.4879,0;-6.9555,3.9834,0;-5.9629,4.9907,0;-7.9628,4.976,0;-5.2095,1.4909,0;-6.5129,2.232,0;.8707,1.0096,0;-.4326,-1.2595,0;-3.9182,3.7481,0;2.6011,-2.0142,0;-2.9389,2.8812,0;-2.2958,2.884,0;-3.6487,.5246,0;-3.9712,1.0811,0;-1.5751,2.4705,0;-1.2508,1.9163,0;-2.2857,.1115,0;-2.9277,.1115,0;4.9545,-2.4575,0;5.4593,-1.5943,0;5.6385,-2.2783,0;-1.1162,.0637,0;-.6188,.9312,0;4.0913,-1.9527,0;4.5961,-1.0895,0;-6.9665,5.4833,0;2.614,1.0036,0;
Duplicates	CHEMBL5191912_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p0.sdf