CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2630_p0_t1 (718)

Formula C₂₅H₂₅F₆N₄

MW 495.5

InChIKey TWNXIJOOFWBSBK-XUOVFAFENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.41

logP 7.2356

PSA 60.6

MR 131.777

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.18695

PM7_Total_Energy_ev -6939.23616

PM7_Electronic_Energy_ev -51440.36341

PM7_Dipole_Debye 23.52263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.076

PM7_LUMO_Energy_ev -5.578

PM7_COSMO_Area_square_ang 510.6

PM7_COSMO_Volue_cubic_ang 564.9

PM7_Electron_Affinity_ev 5.578

PM7_Ionization_Energy_ev 12.076

PM7_Energy_Gap_ev 6.498

PM7_Global_Hardness_ev 3.249

PM7_Global_Softness_ev 0.3077870113881194

PM7_Chemical_Potential_ev -8.827

PM7_Electronigativity_ev 8.827

PM7_Back_Donation_Energy_ev -0.81225

PM7_Electrophilicity_ev 11.990755463219452

OPENEYE_Name (~{E})-(5,5-dimethyl-4,6-dihydro-1~{H}-pyrimidin-3-ium-2-yl)-[(~{E})-3-[4-(trifluoromethyl)phenyl]-1-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]allyl]diazene

SMILES c1cc(ccc1C=CC(C=Cc2ccc(cc2)C(F)(F)F)N=NC3=[NH+]CC(CN3)(C)C)C(F)(F)F

Canonical_SMILES CC1(C)CNC(=[NH]C1)/N=N/[C@H](/C=C/c1ccc(cc1)C(F)(F)F)/C=C/c1ccc(cc1)C(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/h3-14,21H,15-16H2,1-2H3,(H,32,33)/p+1/fC25H25F6N4/h32-33H/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/h3-14,21,32-33H,15-16H2,1-2H3/b13-7+,14-8+,35-34+

AuxInfo 1/1/N:21,22,1,2,3,4,14,15,5,6,7,8,16,17,18,19,9,10,11,12,23,13,20,24,25,30,31,32,33,34,35,28,29,27,26/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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+FFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;w14;w15;;;s18s19;s20;s20;s16s17;s11;s12;s13;s23w26;s13s18;d13s19;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s28;s29;/rC:6.4676,1.2623,0;4.9626,.3991,0;.4776,4.7379,0;1.9827,5.6011,0;6.9677,.3903,0;5.4627,-.4729,0;-.0225,5.6099,0;1.4826,6.473,0;5.4676,1.2623,0;1.4776,4.7379,0;6.4678,-.4817,0;.4775,6.4819,0;1.7348,1.0051,0;4.9701,2.1297,0;1.9751,3.8704,0;3.9701,2.1326,0;2.9751,3.8676,0;0,1.0051,0;.8674,-.4976,0;;-.3403,-.9403,0;-1.7237,.3023,0;3.4726,3.0001,0;6.9653,-1.3492,0;-.02,7.3493,0;2.6023,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;7.8327,-.8517,0;6.0978,-1.8467,0;7.4628,-2.2166,0;-.8875,6.8518,0;.8474,7.8468,0;-.5175,8.2168,0;6.7183,1.6949,0;4.4626,.4013,0;.227,4.3052,0;2.4827,5.5989,0;7.4677,.3903,0;5.2101,-.9044,0;-.5225,5.6098,0;1.7351,6.9046,0;5.2214,2.562,0;1.7239,3.4382,0;3.7189,1.7003,0;3.2264,4.2998,0;-.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;3.9064,3.2488,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI2630_p0_t1;ChEBI2630_p7_t1;ChEBI38531_p0_t1;ChEBI38531_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t1.sdf

Formula	C₂₅H₂₅F₆N₄
MW	495.5
InChIKey	TWNXIJOOFWBSBK-XUOVFAFENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.41
logP	7.2356
PSA	60.6
MR	131.777
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.18695
PM7_Total_Energy_ev	-6939.23616
PM7_Electronic_Energy_ev	-51440.36341
PM7_Dipole_Debye	23.52263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.076
PM7_LUMO_Energy_ev	-5.578
PM7_COSMO_Area_square_ang	510.6
PM7_COSMO_Volue_cubic_ang	564.9
PM7_Electron_Affinity_ev	5.578
PM7_Ionization_Energy_ev	12.076
PM7_Energy_Gap_ev	6.498
PM7_Global_Hardness_ev	3.249
PM7_Global_Softness_ev	0.3077870113881194
PM7_Chemical_Potential_ev	-8.827
PM7_Electronigativity_ev	8.827
PM7_Back_Donation_Energy_ev	-0.81225
PM7_Electrophilicity_ev	11.990755463219452
OPENEYE_Name	(~{E})-(5,5-dimethyl-4,6-dihydro-1~{H}-pyrimidin-3-ium-2-yl)-[(~{E})-3-[4-(trifluoromethyl)phenyl]-1-[(~{E})-2-[4-(trifluoromethyl)phenyl]vinyl]allyl]diazene
SMILES	c1cc(ccc1C=CC(C=Cc2ccc(cc2)C(F)(F)F)N=NC3=[NH+]CC(CN3)(C)C)C(F)(F)F
Canonical_SMILES	CC1(C)CNC(=[NH]C1)/N=N/[C@H](/C=C/c1ccc(cc1)C(F)(F)F)/C=C/c1ccc(cc1)C(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/h3-14,21H,15-16H2,1-2H3,(H,32,33)/p+1/fC25H25F6N4/h32-33H/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/h3-14,21,32-33H,15-16H2,1-2H3/b13-7+,14-8+,35-34+
AuxInfo	1/1/N:21,22,1,2,3,4,14,15,5,6,7,8,16,17,18,19,9,10,11,12,23,13,20,24,25,30,31,32,33,34,35,28,29,27,26/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:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+FFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s10;w14;w15;;;s18s19;s20;s20;s16s17;s11;s12;s13;s23w26;s13s18;d13s19;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s28;s29;/rC:6.4676,1.2623,0;4.9626,.3991,0;.4776,4.7379,0;1.9827,5.6011,0;6.9677,.3903,0;5.4627,-.4729,0;-.0225,5.6099,0;1.4826,6.473,0;5.4676,1.2623,0;1.4776,4.7379,0;6.4678,-.4817,0;.4775,6.4819,0;1.7348,1.0051,0;4.9701,2.1297,0;1.9751,3.8704,0;3.9701,2.1326,0;2.9751,3.8676,0;0,1.0051,0;.8674,-.4976,0;;-.3403,-.9403,0;-1.7237,.3023,0;3.4726,3.0001,0;6.9653,-1.3492,0;-.02,7.3493,0;2.6023,1.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;7.8327,-.8517,0;6.0978,-1.8467,0;7.4628,-2.2166,0;-.8875,6.8518,0;.8474,7.8468,0;-.5175,8.2168,0;6.7183,1.6949,0;4.4626,.4013,0;.227,4.3052,0;2.4827,5.5989,0;7.4677,.3903,0;5.2101,-.9044,0;-.5225,5.6098,0;1.7351,6.9046,0;5.2214,2.562,0;1.7239,3.4382,0;3.7189,1.7003,0;3.2264,4.2998,0;-.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;3.9064,3.2488,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI2630_p0_t1;ChEBI2630_p7_t1;ChEBI38531_p0_t1;ChEBI38531_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2630_p0_t1.sdf