CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2630_p7_t0 (719)

Formula C₂₅H₂₅F₆N₄

MW 495.5

InChIKey IQVNEKKDSLOHHK-UYOIUMQBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 9.93

logP 7.2536

PSA 60.27

MR 133.997

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.83098

PM7_Total_Energy_ev -6940.36472

PM7_Electronic_Energy_ev -51569.94045

PM7_Dipole_Debye 19.86897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.155

PM7_LUMO_Energy_ev -4.198

PM7_COSMO_Area_square_ang 505.33

PM7_COSMO_Volue_cubic_ang 565.31

PM7_Electron_Affinity_ev 4.198

PM7_Ionization_Energy_ev 12.155

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -8.1765

PM7_Electronigativity_ev 8.1765

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 8.402055077290436

OPENEYE_Name (5,5-dimethylhexahydropyrimidin-2-ylidene)-[[(~{E})-3-[4-(trifluoromethyl)phenyl]-1-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]prop-2-enylidene]amino]ammonium

SMILES c1cc(ccc1C=CC(=N[NH+]=C2NCC(CN2)(C)C)C=Cc3ccc(cc3)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1ccc(cc1)/C=C/C(=N/[NH]=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)/p+1/fC25H25F6N4/h32-33,35H/q+1

InChI_3D 1S/C25H25F6N4/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/h3-14,32-33,35H,15-16H2,1-2H3/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:60nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:1.7478,6.0026,0;3.4828,5.9976,0;6.0635,1.4926,0;6.9353,2.9926,0;1.7507,7.0078,0;3.4857,7.0028,0;6.9325,.9875,0;7.8044,2.4875,0;2.6138,5.5026,0;6.0692,2.4926,0;2.6196,7.513,0;7.8074,1.4824,0;1.7348,1.0051,0;2.6109,4.5026,0;5.2047,2.9951,0;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;8.672,.9799,0;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;8.1695,.1153,0;9.1745,1.8444,0;9.5365,.4774,0;1.3144,5.7532,0;3.9147,5.7457,0;5.6294,1.2444,0;6.936,3.4926,0;1.3176,7.2578,0;3.9201,7.2502,0;6.9296,.4875,0;8.2374,2.7375,0;2.1772,4.2538,0;5.2061,3.4951,0;3.9092,4.2488,0;4.3358,1.9976,0;-.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;3.0346,1.2513,0;

Duplicates ChEBI2630_p7_t0;ChEBI38531_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p7_t0.sdf

Formula	C₂₅H₂₅F₆N₄
MW	495.5
InChIKey	IQVNEKKDSLOHHK-UYOIUMQBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	9.93
logP	7.2536
PSA	60.27
MR	133.997
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.83098
PM7_Total_Energy_ev	-6940.36472
PM7_Electronic_Energy_ev	-51569.94045
PM7_Dipole_Debye	19.86897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.155
PM7_LUMO_Energy_ev	-4.198
PM7_COSMO_Area_square_ang	505.33
PM7_COSMO_Volue_cubic_ang	565.31
PM7_Electron_Affinity_ev	4.198
PM7_Ionization_Energy_ev	12.155
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-8.1765
PM7_Electronigativity_ev	8.1765
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	8.402055077290436
OPENEYE_Name	(5,5-dimethylhexahydropyrimidin-2-ylidene)-[[(~{E})-3-[4-(trifluoromethyl)phenyl]-1-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]prop-2-enylidene]amino]ammonium
SMILES	c1cc(ccc1C=CC(=N[NH+]=C2NCC(CN2)(C)C)C=Cc3ccc(cc3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1ccc(cc1)/C=C/C(=N/[NH]=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)/p+1/fC25H25F6N4/h32-33,35H/q+1
InChI_3D	1S/C25H25F6N4/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/h3-14,32-33,35H,15-16H2,1-2H3/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:60nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:1.7478,6.0026,0;3.4828,5.9976,0;6.0635,1.4926,0;6.9353,2.9926,0;1.7507,7.0078,0;3.4857,7.0028,0;6.9325,.9875,0;7.8044,2.4875,0;2.6138,5.5026,0;6.0692,2.4926,0;2.6196,7.513,0;7.8074,1.4824,0;1.7348,1.0051,0;2.6109,4.5026,0;5.2047,2.9951,0;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;8.672,.9799,0;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;8.1695,.1153,0;9.1745,1.8444,0;9.5365,.4774,0;1.3144,5.7532,0;3.9147,5.7457,0;5.6294,1.2444,0;6.936,3.4926,0;1.3176,7.2578,0;3.9201,7.2502,0;6.9296,.4875,0;8.2374,2.7375,0;2.1772,4.2538,0;5.2061,3.4951,0;3.9092,4.2488,0;4.3358,1.9976,0;-.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;3.0346,1.2513,0;
Duplicates	ChEBI2630_p7_t0;ChEBI38531_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p7_t0.sdf