CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191388 (105211)

Formula C₂₅H₄₀

MW 340.59

InChIKey BNWVWSCWYORWIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 9

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 8.96

logP 7.1035

PSA 0

MR 110.465

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.08422

PM7_Total_Energy_ev -3611.098

PM7_Electronic_Energy_ev -37825.12038

PM7_Dipole_Debye 0.7713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev 1.388

PM7_COSMO_Area_square_ang 358.98

PM7_COSMO_Volue_cubic_ang 481.31

PM7_Electron_Affinity_ev -1.388

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 10.887

PM7_Global_Hardness_ev 5.4435

PM7_Global_Softness_ev 0.1837053366400294

PM7_Chemical_Potential_ev -4.0555

PM7_Electronigativity_ev 4.0555

PM7_Back_Donation_Energy_ev -1.360875

PM7_Electrophilicity_ev 1.5107082070359144

OPENEYE_Name (1~{R},3~{R},4~{S},7~{S},9~{S},10~{R},13~{R},14~{R},17~{S})-4-isopropyl-7,10,14-trimethyl-18-methylene-pentacyclo[11.4.1.0^{1,9}.0^{3,7}.0^{13,17}]octadecane

SMILES C1(=C)C23CCC(C4C1(C2CCC3C)CC5C(CCC5(C4)C)C(C)C)C

Canonical_SMILES CC([C@@H]1CC[C@@]2([C@@H]1C[C@]13[C@@H](C2)[C@H](C)CC[C@]2(C1=C)[C@@H]3CC[C@H]2C)C)C

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

InChI_3D 1S/C25H40/c1-15(2)19-10-11-23(6)13-20-16(3)9-12-24-17(4)7-8-22(24)25(20,18(24)5)14-21(19)23/h15-17,19-22H,5,7-14H2,1-4,6H3/t16-,17-,19+,20+,21-,22+,23+,24+,25-/m1/s1

AuxInfo 1/0/N:23,24,20,21,2,22,4,3,5,6,8,7,10,9,25,15,16,1,14,13,12,11,19,17,18/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;;s3;s9;s10;s6s12;s5s13;s4;s1s7s11s16;s1s9s11s13;s8s10s12;s15;s16;s19;;;s14s23s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;-1.2374,1.2374,0;.6486,-1.9362,0;-.3504,-1.8914,0;-.401,.7568,0;-1.6767,-.4585,0;-.6235,-.2182,0;-1.2836,.461,0;.8904,-.8983,0;.4454,1.0515,0;1,-1,0;-.0651,-.6036,0;1.401,.7568,0;-.9236,-1.1165,0;.5,1.1906,0;-.6164,-.9274,0;0,-1,0;1.6235,-.2182,0;-.2877,.3713,0;1.5911,2.5588,0;-1.5473,-1.2927,0;.6679,.0766,0;-2.8866,-1.5737,0;-2.9395,-2.987,0;-2.2064,-2.3068,0;-1.7204,1.108,0;-1.108,1.7204,0;1.1325,-2.062,0;.5741,-2.4307,0;-.3205,-2.3905,0;-.8436,-1.9733,0;-.901,.7568,0;-.5122,1.2442,0;-1.9645,-.8674,0;-2.1134,-.2151,0;-.9352,-.6091,0;-1.074,-.0012,0;-1.7614,.6084,0;-1.187,.9516,0;1.289,-1.2002,0;.6623,-1.3433,0;.0468,1.3534,0;.6735,1.4965,0;1.4349,-1.2468,0;-.0054,-1.1,0;1.7919,1.0685,0;-.6237,-1.5166,0;.1883,1.5816,0;-.8467,-.4836,0;1.2002,2.8706,0;1.982,2.2471,0;1.9029,2.9498,0;-1.3646,-1.7582,0;-1.7299,-.8273,0;-2.0127,-1.4754,0;.8153,.5544,0;1.1457,-.0708,0;.5205,-.4012,0;-2.5201,-1.2337,0;-3.2531,-1.9138,0;-3.2267,-1.2072,0;-3.2796,-2.6204,0;-2.5994,-3.3535,0;-3.306,-3.327,0;-1.8663,-2.6733,0;

Duplicates ChEBI191388

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191388.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191388.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191388.sdf

Formula	C₂₅H₄₀
MW	340.59
InChIKey	BNWVWSCWYORWIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	9
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	8.96
logP	7.1035
PSA	0
MR	110.465
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.08422
PM7_Total_Energy_ev	-3611.098
PM7_Electronic_Energy_ev	-37825.12038
PM7_Dipole_Debye	0.7713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	1.388
PM7_COSMO_Area_square_ang	358.98
PM7_COSMO_Volue_cubic_ang	481.31
PM7_Electron_Affinity_ev	-1.388
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	10.887
PM7_Global_Hardness_ev	5.4435
PM7_Global_Softness_ev	0.1837053366400294
PM7_Chemical_Potential_ev	-4.0555
PM7_Electronigativity_ev	4.0555
PM7_Back_Donation_Energy_ev	-1.360875
PM7_Electrophilicity_ev	1.5107082070359144
OPENEYE_Name	(1~{R},3~{R},4~{S},7~{S},9~{S},10~{R},13~{R},14~{R},17~{S})-4-isopropyl-7,10,14-trimethyl-18-methylene-pentacyclo[11.4.1.0^{1,9}.0^{3,7}.0^{13,17}]octadecane
SMILES	C1(=C)C23CCC(C4C1(C2CCC3C)CC5C(CCC5(C4)C)C(C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@@]2([C@@H]1C[C@]13[C@@H](C2)[C@H](C)CC[C@]2(C1=C)[C@@H]3CC[C@H]2C)C)C
InChI	1/C25H40/c1-15(2)19-10-11-23(6)13-20-16(3)9-12-24-17(4)7-8-22(24)25(20,18(24)5)14-21(19)23/h15-17,19-22H,5,7-14H2,1-4,6H3
InChI_3D	1S/C25H40/c1-15(2)19-10-11-23(6)13-20-16(3)9-12-24-17(4)7-8-22(24)25(20,18(24)5)14-21(19)23/h15-17,19-22H,5,7-14H2,1-4,6H3/t16-,17-,19+,20+,21-,22+,23+,24+,25-/m1/s1
AuxInfo	1/0/N:23,24,20,21,2,22,4,3,5,6,8,7,10,9,25,15,16,1,14,13,12,11,19,17,18/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s6;;;s3;s9;s10;s6s12;s5s13;s4;s1s7s11s16;s1s9s11s13;s8s10s12;s15;s16;s19;;;s14s23s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;-1.2374,1.2374,0;.6486,-1.9362,0;-.3504,-1.8914,0;-.401,.7568,0;-1.6767,-.4585,0;-.6235,-.2182,0;-1.2836,.461,0;.8904,-.8983,0;.4454,1.0515,0;1,-1,0;-.0651,-.6036,0;1.401,.7568,0;-.9236,-1.1165,0;.5,1.1906,0;-.6164,-.9274,0;0,-1,0;1.6235,-.2182,0;-.2877,.3713,0;1.5911,2.5588,0;-1.5473,-1.2927,0;.6679,.0766,0;-2.8866,-1.5737,0;-2.9395,-2.987,0;-2.2064,-2.3068,0;-1.7204,1.108,0;-1.108,1.7204,0;1.1325,-2.062,0;.5741,-2.4307,0;-.3205,-2.3905,0;-.8436,-1.9733,0;-.901,.7568,0;-.5122,1.2442,0;-1.9645,-.8674,0;-2.1134,-.2151,0;-.9352,-.6091,0;-1.074,-.0012,0;-1.7614,.6084,0;-1.187,.9516,0;1.289,-1.2002,0;.6623,-1.3433,0;.0468,1.3534,0;.6735,1.4965,0;1.4349,-1.2468,0;-.0054,-1.1,0;1.7919,1.0685,0;-.6237,-1.5166,0;.1883,1.5816,0;-.8467,-.4836,0;1.2002,2.8706,0;1.982,2.2471,0;1.9029,2.9498,0;-1.3646,-1.7582,0;-1.7299,-.8273,0;-2.0127,-1.4754,0;.8153,.5544,0;1.1457,-.0708,0;.5205,-.4012,0;-2.5201,-1.2337,0;-3.2531,-1.9138,0;-3.2267,-1.2072,0;-3.2796,-2.6204,0;-2.5994,-3.3535,0;-3.306,-3.327,0;-1.8663,-2.6733,0;
Duplicates	ChEBI191388
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191388.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191388.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191388.sdf