CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195193_p7 (2537877)

Formula C₁₇H₁₇F₄N₄O

MW 369.35

InChIKey OWQHBVSXSFUITK-RUQNUBTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.9401

PSA 84.88

MR 91.5601

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.55016

PM7_Total_Energy_ev -5213.02292

PM7_Electronic_Energy_ev -36314.61477

PM7_Dipole_Debye 10.4572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.089

PM7_LUMO_Energy_ev -5.01

PM7_COSMO_Area_square_ang 344.83

PM7_COSMO_Volue_cubic_ang 398.3

PM7_Electron_Affinity_ev 5.01

PM7_Ionization_Energy_ev 12.089

PM7_Energy_Gap_ev 7.079

PM7_Global_Hardness_ev 3.5395

PM7_Global_Softness_ev 0.28252578047746857

PM7_Chemical_Potential_ev -8.5495

PM7_Electronigativity_ev 8.5495

PM7_Back_Donation_Energy_ev -0.884875

PM7_Electrophilicity_ev 10.325462671281255

OPENEYE_Name (2~{S})-5,5-difluoro-2-[2-fluoro-5-[5-(fluoromethoxy)pyrazin-2-yl]phenyl]-2-methyl-3,4-dihydropyridin-1-ium-6-amine

SMILES c1cc(c(cc1c2cnc(cn2)OCF)C3(CCC(C(=[NH+]3)N)(F)F)C)F

Canonical_SMILES FCOc1cnc(cn1)c1ccc(c(c1)[C@]1(C)CCC(C(=[NH]1)N)(F)F)F

InChI 1/C17H16F4N4O/c1-16(4-5-17(20,21)15(22)25-16)11-6-10(2-3-12(11)19)13-7-24-14(8-23-13)26-9-18/h2-3,6-8H,4-5,9H2,1H3,(H2,22,25)/p+1/fC17H17F4N4O/h25H,22H2/q+1

InChI_3D 1S/C17H17F4N4O/c1-16(4-5-17(20,21)15(22)25-16)11-6-10(2-3-12(11)19)13-7-24-14(8-23-13)26-9-18/h2-3,6-8,25H,4-5,9,22H2,1H3/t16-/m0/s1

AuxInfo 1/1/N:16,1,2,12,13,3,4,5,17,6,7,8,9,10,11,14,15,26,23,24,25,21,18,19,20,22/E:(20,21)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNN+NOFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4s6;s5;;;s12;s7s12;s11s13;s14;;d5s9;s4d10;d11s14;s11;s10s17;s8;s15;s15;s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s16;s16;s16;s17;s17;s21;s21;s20;/rC:-1.7306,.0001,0;-2.6005,-.5037,0;-.861,-1.5012,0;0,1.0051,0;1.7348,0,0;-.8653,-.5012,0;-1.7309,-2.005,0;-2.605,-1.5088,0;;1.7348,1.0051,0;-.0927,-4.3478,0;-2.0667,-4.6997,0;-1.4214,-5.4637,0;-1.7233,-3.755,0;-.4361,-5.2925,0;-3.4474,-3.4552,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.7345,-3.5742,0;.8926,-4.1766,0;2.6023,1.5026,0;-3.4703,-2.01,0;-.4377,-6.2925,0;.5486,-5.4667,0;2.608,3.5026,0;-1.7306,.5001,0;-3.0331,-.253,0;-.4273,-1.75,0;-.4337,1.2538,0;2.1675,-.2506,0;-2.5001,-4.4503,0;-2.3872,-5.0835,0;-1.8541,-5.7143,0;-1.2506,-5.9336,0;-3.3618,-2.9626,0;-3.5331,-3.9478,0;-3.94,-3.3695,0;3.1052,2.5011,0;2.1052,2.504,0;1.213,-4.5605,0;1.0648,-3.7072,0;-.5637,-3.1043,0;

Duplicates CHEMBL5195193_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p7.sdf

Formula	C₁₇H₁₇F₄N₄O
MW	369.35
InChIKey	OWQHBVSXSFUITK-RUQNUBTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.9401
PSA	84.88
MR	91.5601
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.55016
PM7_Total_Energy_ev	-5213.02292
PM7_Electronic_Energy_ev	-36314.61477
PM7_Dipole_Debye	10.4572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.089
PM7_LUMO_Energy_ev	-5.01
PM7_COSMO_Area_square_ang	344.83
PM7_COSMO_Volue_cubic_ang	398.3
PM7_Electron_Affinity_ev	5.01
PM7_Ionization_Energy_ev	12.089
PM7_Energy_Gap_ev	7.079
PM7_Global_Hardness_ev	3.5395
PM7_Global_Softness_ev	0.28252578047746857
PM7_Chemical_Potential_ev	-8.5495
PM7_Electronigativity_ev	8.5495
PM7_Back_Donation_Energy_ev	-0.884875
PM7_Electrophilicity_ev	10.325462671281255
OPENEYE_Name	(2~{S})-5,5-difluoro-2-[2-fluoro-5-[5-(fluoromethoxy)pyrazin-2-yl]phenyl]-2-methyl-3,4-dihydropyridin-1-ium-6-amine
SMILES	c1cc(c(cc1c2cnc(cn2)OCF)C3(CCC(C(=[NH+]3)N)(F)F)C)F
Canonical_SMILES	FCOc1cnc(cn1)c1ccc(c(c1)[C@]1(C)CCC(C(=[NH]1)N)(F)F)F
InChI	1/C17H16F4N4O/c1-16(4-5-17(20,21)15(22)25-16)11-6-10(2-3-12(11)19)13-7-24-14(8-23-13)26-9-18/h2-3,6-8H,4-5,9H2,1H3,(H2,22,25)/p+1/fC17H17F4N4O/h25H,22H2/q+1
InChI_3D	1S/C17H17F4N4O/c1-16(4-5-17(20,21)15(22)25-16)11-6-10(2-3-12(11)19)13-7-24-14(8-23-13)26-9-18/h2-3,6-8,25H,4-5,9,22H2,1H3/t16-/m0/s1
AuxInfo	1/1/N:16,1,2,12,13,3,4,5,17,6,7,8,9,10,11,14,15,26,23,24,25,21,18,19,20,22/E:(20,21)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNN+NOFFFFHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s3;s2d7;d4s6;s5;;;s12;s7s12;s11s13;s14;;d5s9;s4d10;d11s14;s11;s10s17;s8;s15;s15;s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s16;s16;s16;s17;s17;s21;s21;s20;/rC:-1.7306,.0001,0;-2.6005,-.5037,0;-.861,-1.5012,0;0,1.0051,0;1.7348,0,0;-.8653,-.5012,0;-1.7309,-2.005,0;-2.605,-1.5088,0;;1.7348,1.0051,0;-.0927,-4.3478,0;-2.0667,-4.6997,0;-1.4214,-5.4637,0;-1.7233,-3.755,0;-.4361,-5.2925,0;-3.4474,-3.4552,0;2.6052,2.5026,0;.8674,-.4976,0;.8674,1.5126,0;-.7345,-3.5742,0;.8926,-4.1766,0;2.6023,1.5026,0;-3.4703,-2.01,0;-.4377,-6.2925,0;.5486,-5.4667,0;2.608,3.5026,0;-1.7306,.5001,0;-3.0331,-.253,0;-.4273,-1.75,0;-.4337,1.2538,0;2.1675,-.2506,0;-2.5001,-4.4503,0;-2.3872,-5.0835,0;-1.8541,-5.7143,0;-1.2506,-5.9336,0;-3.3618,-2.9626,0;-3.5331,-3.9478,0;-3.94,-3.3695,0;3.1052,2.5011,0;2.1052,2.504,0;1.213,-4.5605,0;1.0648,-3.7072,0;-.5637,-3.1043,0;
Duplicates	CHEMBL5195193_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195193_p7.sdf