CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189075 (103331)

Formula C₂₅H₄₀

MW 340.59

InChIKey IEMJRSJGYNQVBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 8.43

logP 7.4137

PSA 0

MR 112.625

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.33455

PM7_Total_Energy_ev -3611.87182

PM7_Electronic_Energy_ev -36773.4117

PM7_Dipole_Debye 0.99246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev 1.246

PM7_COSMO_Area_square_ang 373.65

PM7_COSMO_Volue_cubic_ang 487

PM7_Electron_Affinity_ev -1.246

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 10.084

PM7_Global_Hardness_ev 5.042

PM7_Global_Softness_ev 0.19833399444664815

PM7_Chemical_Potential_ev -3.796

PM7_Electronigativity_ev 3.796

PM7_Back_Donation_Energy_ev -1.2605

PM7_Electrophilicity_ev 1.4289583498611662

OPENEYE_Name (3~{S},6~{S},7~{S},10~{S},13~{R},16~{S},17~{S})-16-isopropyl-6,10,13-trimethyl-2-methylene-tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadec-1(11)-ene

SMILES C12=C(CC3(CCC(C3C1)C(C)C)C)C(CCC4C(C2=C)CCC4C)C

Canonical_SMILES CC([C@@H]1CC[C@]2([C@H]1CC1=C(C2)[C@@H](C)CC[C@@H]2[C@@H](C1=C)CC[C@@H]2C)C)C

InChI 1/C25H40/c1-15(2)19-11-12-25(6)14-23-17(4)7-9-20-16(3)8-10-21(20)18(5)22(23)13-24(19)25/h15-17,19-21,24H,5,7-14H2,1-4,6H3

InChI_3D 1S/C25H40/c1-15(2)19-11-12-25(6)14-23-17(4)7-9-20-16(3)8-10-21(20)18(5)22(23)13-24(19)25/h15-17,19-21,24H,5,7-14H2,1-4,6H3/t16-,17-,19-,20-,21+,24-,25+/m0/s1

AuxInfo 1/0/N:23,24,21,20,4,22,7,10,9,8,11,12,5,6,25,18,13,3,17,16,14,1,2,15,19/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s1;s2;;;s7;s8;;s11;s2s7;s3s8;s5;s9s14;s11s15;s10s16;s6s12s15;s13;s18;s19;;;s17s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;-.5,.866,0;-.2588,-.9659,0;.5345,-1.5747,0;1,0,0;0,1.7321,0;-2.332,.6248,0;-1.0725,-2.4646,0;-2.5908,-.3411,0;-2.0061,-2.8229,0;2.5827,2.0685,0;1.6691,2.4752,0;-1.4659,1.1248,0;-1.1248,-1.4659,0;1.5,.866,0;-2.0908,-1.2071,0;2.4781,1.0739,0;-2.6354,-2.0458,0;1,1.7321,0;-2.7034,2.3623,0;-3.8728,-3.2832,0;.5,.866,0;4.2281,.0739,0;5.2281,1.0739,0;4.2281,1.0739,0;.9965,-1.3833,0;.4693,-2.0704,0;1.4698,-.171,0;.9132,-.4924,0;-.4698,1.9031,0;.0868,2.2245,0;-2.832,.6248,0;-2.4614,1.1078,0;-.5787,-2.3863,0;-.9431,-2.9475,0;-2.9443,-.6946,0;-3.0238,-.0911,0;-1.7791,-3.2684,0;-2.4254,-3.0952,0;2.7372,2.544,0;3.0718,1.9645,0;1.2646,2.7691,0;1.9191,2.9082,0;-1.2159,1.5579,0;-1.1901,-.9702,0;1.7034,1.3228,0;-1.9116,-1.6739,0;2.5304,.5767,0;-3.024,-1.7311,0;-3.0569,2.0087,0;-2.3498,2.7158,0;-3.0569,2.7158,0;-3.5193,-3.6368,0;-4.2264,-2.9297,0;-4.2264,-3.6368,0;.933,.616,0;.067,1.116,0;.25,.433,0;4.7281,.0739,0;3.7281,.0739,0;4.2281,-.4261,0;5.2281,.5739,0;5.2281,1.5739,0;5.7281,1.0739,0;4.2281,1.5739,0;

Duplicates ChEBI189075

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189075.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189075.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189075.sdf

Formula	C₂₅H₄₀
MW	340.59
InChIKey	IEMJRSJGYNQVBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	8.43
logP	7.4137
PSA	0
MR	112.625
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.33455
PM7_Total_Energy_ev	-3611.87182
PM7_Electronic_Energy_ev	-36773.4117
PM7_Dipole_Debye	0.99246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	1.246
PM7_COSMO_Area_square_ang	373.65
PM7_COSMO_Volue_cubic_ang	487
PM7_Electron_Affinity_ev	-1.246
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	10.084
PM7_Global_Hardness_ev	5.042
PM7_Global_Softness_ev	0.19833399444664815
PM7_Chemical_Potential_ev	-3.796
PM7_Electronigativity_ev	3.796
PM7_Back_Donation_Energy_ev	-1.2605
PM7_Electrophilicity_ev	1.4289583498611662
OPENEYE_Name	(3~{S},6~{S},7~{S},10~{S},13~{R},16~{S},17~{S})-16-isopropyl-6,10,13-trimethyl-2-methylene-tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadec-1(11)-ene
SMILES	C12=C(CC3(CCC(C3C1)C(C)C)C)C(CCC4C(C2=C)CCC4C)C
Canonical_SMILES	CC([C@@H]1CC[C@]2([C@H]1CC1=C(C2)[C@@H](C)CC[C@@H]2[C@@H](C1=C)CC[C@@H]2C)C)C
InChI	1/C25H40/c1-15(2)19-11-12-25(6)14-23-17(4)7-9-20-16(3)8-10-21(20)18(5)22(23)13-24(19)25/h15-17,19-21,24H,5,7-14H2,1-4,6H3
InChI_3D	1S/C25H40/c1-15(2)19-11-12-25(6)14-23-17(4)7-9-20-16(3)8-10-21(20)18(5)22(23)13-24(19)25/h15-17,19-21,24H,5,7-14H2,1-4,6H3/t16-,17-,19-,20-,21+,24-,25+/m0/s1
AuxInfo	1/0/N:23,24,21,20,4,22,7,10,9,8,11,12,5,6,25,18,13,3,17,16,14,1,2,15,19/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s1;s2;;;s7;s8;;s11;s2s7;s3s8;s5;s9s14;s11s15;s10s16;s6s12s15;s13;s18;s19;;;s17s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;-.5,.866,0;-.2588,-.9659,0;.5345,-1.5747,0;1,0,0;0,1.7321,0;-2.332,.6248,0;-1.0725,-2.4646,0;-2.5908,-.3411,0;-2.0061,-2.8229,0;2.5827,2.0685,0;1.6691,2.4752,0;-1.4659,1.1248,0;-1.1248,-1.4659,0;1.5,.866,0;-2.0908,-1.2071,0;2.4781,1.0739,0;-2.6354,-2.0458,0;1,1.7321,0;-2.7034,2.3623,0;-3.8728,-3.2832,0;.5,.866,0;4.2281,.0739,0;5.2281,1.0739,0;4.2281,1.0739,0;.9965,-1.3833,0;.4693,-2.0704,0;1.4698,-.171,0;.9132,-.4924,0;-.4698,1.9031,0;.0868,2.2245,0;-2.832,.6248,0;-2.4614,1.1078,0;-.5787,-2.3863,0;-.9431,-2.9475,0;-2.9443,-.6946,0;-3.0238,-.0911,0;-1.7791,-3.2684,0;-2.4254,-3.0952,0;2.7372,2.544,0;3.0718,1.9645,0;1.2646,2.7691,0;1.9191,2.9082,0;-1.2159,1.5579,0;-1.1901,-.9702,0;1.7034,1.3228,0;-1.9116,-1.6739,0;2.5304,.5767,0;-3.024,-1.7311,0;-3.0569,2.0087,0;-2.3498,2.7158,0;-3.0569,2.7158,0;-3.5193,-3.6368,0;-4.2264,-2.9297,0;-4.2264,-3.6368,0;.933,.616,0;.067,1.116,0;.25,.433,0;4.7281,.0739,0;3.7281,.0739,0;4.2281,-.4261,0;5.2281,.5739,0;5.2281,1.5739,0;5.7281,1.0739,0;4.2281,1.5739,0;
Duplicates	ChEBI189075
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189075.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189075.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189075.sdf