CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191912_p7 (2534255)

Formula C₂₁H₂₄F₂N₅O₂

MW 416.45

InChIKey QAYXPOVVNWSHEE-KQGWZCEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.0212

PSA 75.55

MR 118.235

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.24457

PM7_Total_Energy_ev -5348.97876

PM7_Electronic_Energy_ev -40868.50711

PM7_Dipole_Debye 8.87074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.618

PM7_LUMO_Energy_ev -4.612

PM7_COSMO_Area_square_ang 425.03

PM7_COSMO_Volue_cubic_ang 477.05

PM7_Electron_Affinity_ev 4.612

PM7_Ionization_Energy_ev 11.618

PM7_Energy_Gap_ev 7.006

PM7_Global_Hardness_ev 3.503

PM7_Global_Softness_ev 0.28546959748786754

PM7_Chemical_Potential_ev -8.115

PM7_Electronigativity_ev 8.115

PM7_Back_Donation_Energy_ev -0.87575

PM7_Electrophilicity_ev 9.399546817013988

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

SMILES c1cc(ncc1N2CC[NH+](CC2)Cc3cc4c(cc(c(=O)[nH]4)CC)nc3)OC(F)F

Canonical_SMILES CCc1cc2ncc(cc2[nH]c1=O)C[NH+]1CCN(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)/p+1/fC21H24F2N5O2/h26-27H/q+1

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)/p+1

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:54nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-4.4029,4.3696,0;-4.75,5.3075,0;.8707,.5096,0;0,-1.0089,0;-2.7739,4.9672,0;;-3.4181,4.1955,0;1.7414,0,0;1.7371,-1.0089,0;-4.1058,6.0791,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.0897,3.0863,0;-3.7192,2.4913,0;-1.7449,2.1422,0;-3.3745,1.5471,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;-3.8143,7.7864,0;.8707,-1.5082,0;-3.1144,5.9129,0;2.6125,.5036,0;-3.0751,3.2562,0;-2.3856,1.3679,0;4.3535,.4879,0;-4.4529,7.0169,0;-3.0447,7.1478,0;-4.5838,8.4251,0;-4.7233,3.9858,0;-5.2427,5.3923,0;.8707,1.0096,0;-.4326,-1.2595,0;-2.2815,4.8801,0;2.6011,-2.0142,0;-2.0911,3.5863,0;-1.5974,3.1741,0;-4.1522,2.2412,0;-4.0403,2.8746,0;-1.3126,2.3934,0;-1.4217,1.7607,0;-3.3759,1.0471,0;-3.867,1.4608,0;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;-3.495,8.1712,0;2.614,1.0036,0;-2.5571,.8982,0;

Duplicates CHEMBL5191912_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p7.sdf

Formula	C₂₁H₂₄F₂N₅O₂
MW	416.45
InChIKey	QAYXPOVVNWSHEE-KQGWZCEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.0212
PSA	75.55
MR	118.235
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.24457
PM7_Total_Energy_ev	-5348.97876
PM7_Electronic_Energy_ev	-40868.50711
PM7_Dipole_Debye	8.87074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.618
PM7_LUMO_Energy_ev	-4.612
PM7_COSMO_Area_square_ang	425.03
PM7_COSMO_Volue_cubic_ang	477.05
PM7_Electron_Affinity_ev	4.612
PM7_Ionization_Energy_ev	11.618
PM7_Energy_Gap_ev	7.006
PM7_Global_Hardness_ev	3.503
PM7_Global_Softness_ev	0.28546959748786754
PM7_Chemical_Potential_ev	-8.115
PM7_Electronigativity_ev	8.115
PM7_Back_Donation_Energy_ev	-0.87575
PM7_Electrophilicity_ev	9.399546817013988
OPENEYE_Name	7-[[4-[6-(difluoromethoxy)-3-pyridyl]piperazin-1-ium-1-yl]methyl]-3-ethyl-1~{H}-1,5-naphthyridin-2-one
SMILES	c1cc(ncc1N2CC[NH+](CC2)Cc3cc4c(cc(c(=O)[nH]4)CC)nc3)OC(F)F
Canonical_SMILES	CCc1cc2ncc(cc2[nH]c1=O)C[NH+]1CCN(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)/p+1/fC21H24F2N5O2/h26-27H/q+1
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)/p+1
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:54nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:-4.4029,4.3696,0;-4.75,5.3075,0;.8707,.5096,0;0,-1.0089,0;-2.7739,4.9672,0;;-3.4181,4.1955,0;1.7414,0,0;1.7371,-1.0089,0;-4.1058,6.0791,0;2.6039,-1.5142,0;3.4805,-1.0162,0;3.4848,-.0075,0;-2.0897,3.0863,0;-3.7192,2.4913,0;-1.7449,2.1422,0;-3.3745,1.5471,0;5.2069,-2.0259,0;-.8675,.4974,0;4.3437,-1.5211,0;-3.8143,7.7864,0;.8707,-1.5082,0;-3.1144,5.9129,0;2.6125,.5036,0;-3.0751,3.2562,0;-2.3856,1.3679,0;4.3535,.4879,0;-4.4529,7.0169,0;-3.0447,7.1478,0;-4.5838,8.4251,0;-4.7233,3.9858,0;-5.2427,5.3923,0;.8707,1.0096,0;-.4326,-1.2595,0;-2.2815,4.8801,0;2.6011,-2.0142,0;-2.0911,3.5863,0;-1.5974,3.1741,0;-4.1522,2.2412,0;-4.0403,2.8746,0;-1.3126,2.3934,0;-1.4217,1.7607,0;-3.3759,1.0471,0;-3.867,1.4608,0;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;-3.495,8.1712,0;2.614,1.0036,0;-2.5571,.8982,0;
Duplicates	CHEMBL5191912_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191912_p7.sdf