CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2630_p0_t0 (717)

Formula C₂₅H₂₄F₆N₄

MW 494.49

InChIKey IQVNEKKDSLOHHK-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 9.93

logP 7.0394

PSA 48.78

MR 133.034

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.17946

PM7_Total_Energy_ev -6932.82687

PM7_Electronic_Energy_ev -51131.37181

PM7_Dipole_Debye 8.98582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 500.43

PM7_COSMO_Volue_cubic_ang 564.92

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 3.0058352739265044

OPENEYE_Name 5,5-dimethyl-~{N}-[[(~{E})-3-[4-(trifluoromethyl)phenyl]-1-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]prop-2-enylidene]amino]hexahydropyrimidin-2-imine

SMILES c1cc(ccc1C=CC(=NN=C2NCC(CN2)(C)C)C=Cc3ccc(cc3)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)/C=C/C(=N/N=C1NCC(CN1)(C)C)/C=C/c1ccc(cc1)C(F)(F)F)(F)F

InChI 1/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/f/h32-33H

InChI_3D 1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+

AuxInfo 1/1/N:22,23,1,2,3,4,14,15,5,6,7,8,16,17,19,20,9,10,11,12,18,13,21,24,25,30,31,32,33,34,35,28,29,27,26/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27,28,29,30,31)(32,33)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;w14;w15;s16s17;;;s19s20;s21;s21;s11;s12;d13;d18s26;s13s19;s13s20;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s28;s29;/rC:1.7478,6.0026,0;3.4828,5.9976,0;6.0649,1.4951,0;5.1931,-.0049,0;1.7507,7.0078,0;3.4857,7.0028,0;6.934,.99,0;6.0622,-.51,0;2.6138,5.5026,0;5.1989,.9951,0;2.6196,7.513,0;6.937,-.0151,0;1.7348,1.0051,0;2.6109,4.5026,0;4.3343,1.4976,0;3.4755,4.0001,0;4.3372,2.4976,0;3.4726,3.0001,0;0,1.0051,0;.8674,-.4976,0;;-.3403,-.9403,0;-1.7237,.3023,0;2.6225,8.513,0;7.8016,-.5176,0;2.6023,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.6225,8.5159,0;3.6225,8.5101,0;2.6254,9.513,0;8.3041,.3469,0;7.2991,-1.3822,0;8.6662,-1.0201,0;1.3144,5.7532,0;3.9147,5.7457,0;6.0657,1.9951,0;4.759,-.253,0;1.3176,7.2578,0;3.9201,7.2502,0;7.367,1.24,0;6.0592,-1.01,0;2.1772,4.2538,0;3.9006,1.2488,0;3.9092,4.2488,0;4.7709,2.7463,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.2162,.3887,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI2630_p0_t0;ChEBI38531_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t0.sdf

Formula	C₂₅H₂₄F₆N₄
MW	494.49
InChIKey	IQVNEKKDSLOHHK-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	9.93
logP	7.0394
PSA	48.78
MR	133.034
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.17946
PM7_Total_Energy_ev	-6932.82687
PM7_Electronic_Energy_ev	-51131.37181
PM7_Dipole_Debye	8.98582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	500.43
PM7_COSMO_Volue_cubic_ang	564.92
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	3.0058352739265044
OPENEYE_Name	5,5-dimethyl-~{N}-[[(~{E})-3-[4-(trifluoromethyl)phenyl]-1-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]prop-2-enylidene]amino]hexahydropyrimidin-2-imine
SMILES	c1cc(ccc1C=CC(=NN=C2NCC(CN2)(C)C)C=Cc3ccc(cc3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)/C=C/C(=N/N=C1NCC(CN1)(C)C)/C=C/c1ccc(cc1)C(F)(F)F)(F)F
InChI	1/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/f/h32-33H
InChI_3D	1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+
AuxInfo	1/1/N:22,23,1,2,3,4,14,15,5,6,7,8,16,17,19,20,9,10,11,12,18,13,21,24,25,30,31,32,33,34,35,28,29,27,26/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27,28,29,30,31)(32,33)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;w14;w15;s16s17;;;s19s20;s21;s21;s11;s12;d13;d18s26;s13s19;s13s20;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s28;s29;/rC:1.7478,6.0026,0;3.4828,5.9976,0;6.0649,1.4951,0;5.1931,-.0049,0;1.7507,7.0078,0;3.4857,7.0028,0;6.934,.99,0;6.0622,-.51,0;2.6138,5.5026,0;5.1989,.9951,0;2.6196,7.513,0;6.937,-.0151,0;1.7348,1.0051,0;2.6109,4.5026,0;4.3343,1.4976,0;3.4755,4.0001,0;4.3372,2.4976,0;3.4726,3.0001,0;0,1.0051,0;.8674,-.4976,0;;-.3403,-.9403,0;-1.7237,.3023,0;2.6225,8.513,0;7.8016,-.5176,0;2.6023,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.6225,8.5159,0;3.6225,8.5101,0;2.6254,9.513,0;8.3041,.3469,0;7.2991,-1.3822,0;8.6662,-1.0201,0;1.3144,5.7532,0;3.9147,5.7457,0;6.0657,1.9951,0;4.759,-.253,0;1.3176,7.2578,0;3.9201,7.2502,0;7.367,1.24,0;6.0592,-1.01,0;2.1772,4.2538,0;3.9006,1.2488,0;3.9092,4.2488,0;4.7709,2.7463,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.2162,.3887,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI2630_p0_t0;ChEBI38531_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t0.sdf