CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08044_p7 (7573)

Formula C₁₉H₁₈F₆N₅O

MW 446.38

InChIKey NVVSPGQEXMJZIR-QIFWSGCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.1088

PSA 78.66

MR 100.343

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.97427

PM7_Total_Energy_ev -6588.72227

PM7_Electronic_Energy_ev -47122.19325

PM7_Dipole_Debye 20.76593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.575

PM7_LUMO_Energy_ev -4.386

PM7_COSMO_Area_square_ang 398.84

PM7_COSMO_Volue_cubic_ang 463.52

PM7_Electron_Affinity_ev 4.386

PM7_Ionization_Energy_ev 12.575

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -8.4805

PM7_Electronigativity_ev 8.4805

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 8.782376389058493

OPENEYE_Name [(1~{S},6~{R})-3-[3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]ammonium

SMILES c1c(c(cc(c1F)F)F)C2CC=C(CC2[NH3+])C(=O)N3Cc4nnc(n4CC3)C(F)(F)F

Canonical_SMILES O=C(N1CCn2c(C1)nnc2C(F)(F)F)C1=CC[C@@H]([C@H](C1)[NH3+])c1cc(F)c(cc1F)F

InChI 1/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/p+1/fC19H18F6N5O/h26H/q+1

InChI_3D 1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/p+1/t10-,15+/m1/s1

AuxInfo 1/1/N:9,13,16,15,14,1,2,12,10,17,3,5,4,6,18,7,11,8,19,27,26,28,29,30,31,24,20,21,23,22,25/E:(23,24,25)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNN+OFFFFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;d9;s10;s7;s9;s10;;s15;s3s13;s14s17;s8;d7;d8s20;s7s8s15;s11s12s16;s18;d11;s4;s5;s6;s19;s19;s19;s1;s2;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s24;s24;s24;/rC:-4.0687,2.7745,0;-6.0422,3.1296,0;-4.7153,2.0116,0;-4.4106,3.7197,0;-5.7003,2.1843,0;-5.3991,3.9021,0;1.736,-1.0071,0;2.6938,.311,0;-2.3849,.3659,0;-2.3821,-.6341,0;-.8653,-1.507,0;.868,-1.5037,0;-3.2495,.8685,0;-3.2526,-1.1367,0;.868,.5079,0;;-4.1201,.3659,0;-4.1261,-.6392,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-5.8489,-.3319,0;-.8639,-2.507,0;-3.764,4.4826,0;-6.3435,1.4187,0;-5.7392,4.8425,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-3.5766,2.6859,0;-6.5347,3.216,0;-1.9519,.6159,0;1.1887,-1.8873,0;.5468,-1.8869,0;-3.5705,1.2518,0;-2.9274,1.2508,0;-2.9305,-1.5191,0;-3.5726,-1.521,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-4.6128,.281,0;-4.2962,-1.1094,0;-5.9367,-.8241,0;-5.761,.1604,0;-6.3411,-.2441,0;

Duplicates DB08044_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p7.sdf

Formula	C₁₉H₁₈F₆N₅O
MW	446.38
InChIKey	NVVSPGQEXMJZIR-QIFWSGCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.1088
PSA	78.66
MR	100.343
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.97427
PM7_Total_Energy_ev	-6588.72227
PM7_Electronic_Energy_ev	-47122.19325
PM7_Dipole_Debye	20.76593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.575
PM7_LUMO_Energy_ev	-4.386
PM7_COSMO_Area_square_ang	398.84
PM7_COSMO_Volue_cubic_ang	463.52
PM7_Electron_Affinity_ev	4.386
PM7_Ionization_Energy_ev	12.575
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-8.4805
PM7_Electronigativity_ev	8.4805
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	8.782376389058493
OPENEYE_Name	[(1~{S},6~{R})-3-[3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]ammonium
SMILES	c1c(c(cc(c1F)F)F)C2CC=C(CC2[NH3+])C(=O)N3Cc4nnc(n4CC3)C(F)(F)F
Canonical_SMILES	O=C(N1CCn2c(C1)nnc2C(F)(F)F)C1=CC[C@@H]([C@H](C1)[NH3+])c1cc(F)c(cc1F)F
InChI	1/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/p+1/fC19H18F6N5O/h26H/q+1
InChI_3D	1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/p+1/t10-,15+/m1/s1
AuxInfo	1/1/N:9,13,16,15,14,1,2,12,10,17,3,5,4,6,18,7,11,8,19,27,26,28,29,30,31,24,20,21,23,22,25/E:(23,24,25)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCNNNNN+OFFFFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;d9;s10;s7;s9;s10;;s15;s3s13;s14s17;s8;d7;d8s20;s7s8s15;s11s12s16;s18;d11;s4;s5;s6;s19;s19;s19;s1;s2;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s24;s24;s24;/rC:-4.0687,2.7745,0;-6.0422,3.1296,0;-4.7153,2.0116,0;-4.4106,3.7197,0;-5.7003,2.1843,0;-5.3991,3.9021,0;1.736,-1.0071,0;2.6938,.311,0;-2.3849,.3659,0;-2.3821,-.6341,0;-.8653,-1.507,0;.868,-1.5037,0;-3.2495,.8685,0;-3.2526,-1.1367,0;.868,.5079,0;;-4.1201,.3659,0;-4.1261,-.6392,0;3.0029,1.262,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;0,-1.0058,0;-5.8489,-.3319,0;-.8639,-2.507,0;-3.764,4.4826,0;-6.3435,1.4187,0;-5.7392,4.8425,0;2.0518,1.5711,0;3.9539,.953,0;3.3119,2.2131,0;-3.5766,2.6859,0;-6.5347,3.216,0;-1.9519,.6159,0;1.1887,-1.8873,0;.5468,-1.8869,0;-3.5705,1.2518,0;-2.9274,1.2508,0;-2.9305,-1.5191,0;-3.5726,-1.521,0;.5459,.8903,0;1.1901,.8903,0;-.4922,-.0878,0;-.1728,.4692,0;-4.6128,.281,0;-4.2962,-1.1094,0;-5.9367,-.8241,0;-5.761,.1604,0;-6.3411,-.2441,0;
Duplicates	DB08044_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08044_p7.sdf