CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05956_m1 (5605)

Formula C₁₆H₁₃F₃N₄

MW 318.31

InChIKey BOVUHBFXPNLTKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.7735

PSA 43.6

MR 78.994

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.66941

PM7_Total_Energy_ev -4280.76884

PM7_Electronic_Energy_ev -27695.32759

PM7_Dipole_Debye 5.6648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -1.593

PM7_COSMO_Area_square_ang 318.79

PM7_COSMO_Volue_cubic_ang 358.19

PM7_Electron_Affinity_ev 1.593

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -5.4645

PM7_Electronigativity_ev 5.4645

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 3.8564845989926386

OPENEYE_Name 5-[3-(difluoromethyl)-4-fluoro-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine

SMILES c1cc(c(cc1c2cc(nnc2)Cn3ccnc3C)C(F)F)F

Canonical_SMILES FC(c1cc(ccc1F)c1cnnc(c1)Cn1ccnc1C)F

InChI 1/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3

InChI_3D 1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3

AuxInfo 1/0/N:14,1,2,5,7,4,3,6,15,13,8,9,12,10,11,16,21,22,23,17,18,19,20/E:(18,19)/rA:36nCCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHH/rB:d1;;;;;d5;s1d3;d4s6s8;s3;s2d10;s4;;s13;s12;s10;s5d13;d6;d12s18;s7s13s15;s11;s16;s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;/rC:1.7349,-1.9951,0;1.7349,-3.0003,0;-.0001,-1.9951,0;;-3.3227,2.3308,0;1.7348,0,0;-2.6483,1.5923,0;.8674,-1.4976,0;.8674,-.4976,0;-.0001,-3.0003,0;.8674,-3.508,0;0,1.0051,0;-1.8447,2.9985,0;-1.1054,3.6719,0;-.8675,1.5026,0;-.8676,-3.4977,0;-2.8258,3.2002,0;1.7348,1.0051,0;.8674,1.5126,0;-1.7349,2.0001,0;.8674,-4.508,0;-.3702,-4.3652,0;-1.365,-2.6302,0;2.1675,-1.7445,0;2.1686,-3.249,0;-.4328,-1.7445,0;-.4327,-.2506,0;-3.8196,2.2756,0;2.1675,-.2506,0;-2.7503,1.1029,0;-.7687,3.3023,0;-1.4421,4.0416,0;-.7358,4.0086,0;-.6187,1.9363,0;-1.1162,1.0689,0;-1.3013,-3.7465,0;

Duplicates DB05956_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05956_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05956_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05956_m1.sdf

Formula	C₁₆H₁₃F₃N₄
MW	318.31
InChIKey	BOVUHBFXPNLTKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.7735
PSA	43.6
MR	78.994
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.66941
PM7_Total_Energy_ev	-4280.76884
PM7_Electronic_Energy_ev	-27695.32759
PM7_Dipole_Debye	5.6648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-1.593
PM7_COSMO_Area_square_ang	318.79
PM7_COSMO_Volue_cubic_ang	358.19
PM7_Electron_Affinity_ev	1.593
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-5.4645
PM7_Electronigativity_ev	5.4645
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	3.8564845989926386
OPENEYE_Name	5-[3-(difluoromethyl)-4-fluoro-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine
SMILES	c1cc(c(cc1c2cc(nnc2)Cn3ccnc3C)C(F)F)F
Canonical_SMILES	FC(c1cc(ccc1F)c1cnnc(c1)Cn1ccnc1C)F
InChI	1/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3
InChI_3D	1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3
AuxInfo	1/0/N:14,1,2,5,7,4,3,6,15,13,8,9,12,10,11,16,21,22,23,17,18,19,20/E:(18,19)/rA:36nCCCCCCCCCCCCCCCCNNNNFFFHHHHHHHHHHHHH/rB:d1;;;;;d5;s1d3;d4s6s8;s3;s2d10;s4;;s13;s12;s10;s5d13;d6;d12s18;s7s13s15;s11;s16;s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;/rC:1.7349,-1.9951,0;1.7349,-3.0003,0;-.0001,-1.9951,0;;-3.3227,2.3308,0;1.7348,0,0;-2.6483,1.5923,0;.8674,-1.4976,0;.8674,-.4976,0;-.0001,-3.0003,0;.8674,-3.508,0;0,1.0051,0;-1.8447,2.9985,0;-1.1054,3.6719,0;-.8675,1.5026,0;-.8676,-3.4977,0;-2.8258,3.2002,0;1.7348,1.0051,0;.8674,1.5126,0;-1.7349,2.0001,0;.8674,-4.508,0;-.3702,-4.3652,0;-1.365,-2.6302,0;2.1675,-1.7445,0;2.1686,-3.249,0;-.4328,-1.7445,0;-.4327,-.2506,0;-3.8196,2.2756,0;2.1675,-.2506,0;-2.7503,1.1029,0;-.7687,3.3023,0;-1.4421,4.0416,0;-.7358,4.0086,0;-.6187,1.9363,0;-1.1162,1.0689,0;-1.3013,-3.7465,0;
Duplicates	DB05956_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05956_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05956_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05956_m1.sdf