CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177887 (94124)

Formula C₂₅H₄₀

MW 340.59

InChIKey BDVVDGPZXUYNIN-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 7.58

logP 7.4137

PSA 0

MR 112.625

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.54406

PM7_Total_Energy_ev -3611.71162

PM7_Electronic_Energy_ev -36574.63281

PM7_Dipole_Debye 0.31331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev 1.434

PM7_COSMO_Area_square_ang 375.49

PM7_COSMO_Volue_cubic_ang 485.25

PM7_Electron_Affinity_ev -1.434

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 10.154

PM7_Global_Hardness_ev 5.077

PM7_Global_Softness_ev 0.19696671262556628

PM7_Chemical_Potential_ev -3.643

PM7_Electronigativity_ev 3.643

PM7_Back_Donation_Energy_ev -1.26925

PM7_Electrophilicity_ev 1.3070168406539295

OPENEYE_Name (1~{S},2~{Z},6~{R},7~{S},9~{Z},11~{S},13~{R},16~{R},17~{S})-16-isopropyl-2,6,10,13-tetramethyl-tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadeca-2,9-diene

SMILES C1=C(C2CC3(CCC(C3CC2C(=C4CCC(C4C1)C)C)C(C)C)C)C

Canonical_SMILES CC1=CC[C@H]2[C@H](C)CCC2=C([C@@H]2[C@@H]1C[C@@]1(C)CC[C@@H]([C@@H]1C2)C(C)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/h7,15-16,19-20,22-24H,8-14H2,1-6H3

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/h7,15-16,19-20,22-24H,8-14H2,1-6H3/b17-7-,21-18-/t16-,19-,20+,22-,23-,24+,25-/m1/s1

AuxInfo 1/0/N:23,24,21,19,20,22,1,7,5,6,8,9,10,11,25,16,3,4,17,12,2,14,13,15,18/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;s2;s6;;s8;;;s2s5;s3s11;s4s10s13;s10;s7s12;s8s15;s9s11s15;s3;s4;s16;s18;;;s17s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;1.7071,-1.7071,0;-.7071,-.7071,0;1,-2.4142,0;1,0,0;2.6582,-2.0161,0;3.2459,-1.2071,0;-2.6664,-4.3735,0;-2.8229,-3.3858,0;-.2588,-3.3801,0;-1.673,-1.9659,0;1.7071,-.7071,0;-.7071,-1.7071,0;0,-2.4142,0;-1.2247,-3.639,0;2.6582,-.3981,0;-1.6787,-4.53,0;-1.9319,-2.9319,0;-2.3239,-.0374,0;1.6697,-4.031,0;4.1737,.4769,0;-3.2919,-1.8305,0;-.4033,-6.0907,0;.8886,-5.5155,0;-.045,-5.1571,0;-.1913,.4619,0;.8706,.483,0;1.433,.25,0;3.0912,-2.2661,0;2.4548,-2.4729,0;3.6175,-.8725,0;3.6175,-1.5417,0;-2.6926,-4.8728,0;-3.1657,-4.3997,0;-3.3058,-3.5153,0;-3.002,-2.9191,0;.2393,-3.4237,0;-.2152,-3.8782,0;-2.1711,-1.9223,0;-1.7166,-1.4678,0;1.2452,-.8985,0;-.2452,-1.5158,0;-.483,-2.5436,0;-1.0953,-3.156,0;2.4548,.0587,0;-1.8081,-5.0129,0;-2.5152,-.4994,0;-2.1326,.4245,0;-2.7858,.1539,0;1.2078,-4.2223,0;2.1316,-3.8397,0;1.861,-4.4929,0;4.4237,.0439,0;4.6067,.7269,0;3.9237,.9099,0;-3.6065,-2.2191,0;-2.9772,-1.442,0;-3.6804,-1.5159,0;.0635,-6.2699,0;-.8701,-5.9115,0;-.5825,-6.5575,0;1.0678,-5.0487,0;.7094,-5.9823,0;1.3554,-5.6947,0;.1342,-4.6903,0;

Duplicates ChEBI177887;ChEBI189072

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177887.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177887.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177887.sdf

Formula	C₂₅H₄₀
MW	340.59
InChIKey	BDVVDGPZXUYNIN-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	7.58
logP	7.4137
PSA	0
MR	112.625
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.54406
PM7_Total_Energy_ev	-3611.71162
PM7_Electronic_Energy_ev	-36574.63281
PM7_Dipole_Debye	0.31331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	1.434
PM7_COSMO_Area_square_ang	375.49
PM7_COSMO_Volue_cubic_ang	485.25
PM7_Electron_Affinity_ev	-1.434
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	10.154
PM7_Global_Hardness_ev	5.077
PM7_Global_Softness_ev	0.19696671262556628
PM7_Chemical_Potential_ev	-3.643
PM7_Electronigativity_ev	3.643
PM7_Back_Donation_Energy_ev	-1.26925
PM7_Electrophilicity_ev	1.3070168406539295
OPENEYE_Name	(1~{S},2~{Z},6~{R},7~{S},9~{Z},11~{S},13~{R},16~{R},17~{S})-16-isopropyl-2,6,10,13-tetramethyl-tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadeca-2,9-diene
SMILES	C1=C(C2CC3(CCC(C3CC2C(=C4CCC(C4C1)C)C)C(C)C)C)C
Canonical_SMILES	CC1=CC[C@H]2[C@H](C)CCC2=C([C@@H]2[C@@H]1C[C@@]1(C)CC[C@@H]([C@@H]1C2)C(C)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/h7,15-16,19-20,22-24H,8-14H2,1-6H3
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/h7,15-16,19-20,22-24H,8-14H2,1-6H3/b17-7-,21-18-/t16-,19-,20+,22-,23-,24+,25-/m1/s1
AuxInfo	1/0/N:23,24,21,19,20,22,1,7,5,6,8,9,10,11,25,16,3,4,17,12,2,14,13,15,18/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;s1;s2;s6;;s8;;;s2s5;s3s11;s4s10s13;s10;s7s12;s8s15;s9s11s15;s3;s4;s16;s18;;;s17s23s24;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;1.7071,-1.7071,0;-.7071,-.7071,0;1,-2.4142,0;1,0,0;2.6582,-2.0161,0;3.2459,-1.2071,0;-2.6664,-4.3735,0;-2.8229,-3.3858,0;-.2588,-3.3801,0;-1.673,-1.9659,0;1.7071,-.7071,0;-.7071,-1.7071,0;0,-2.4142,0;-1.2247,-3.639,0;2.6582,-.3981,0;-1.6787,-4.53,0;-1.9319,-2.9319,0;-2.3239,-.0374,0;1.6697,-4.031,0;4.1737,.4769,0;-3.2919,-1.8305,0;-.4033,-6.0907,0;.8886,-5.5155,0;-.045,-5.1571,0;-.1913,.4619,0;.8706,.483,0;1.433,.25,0;3.0912,-2.2661,0;2.4548,-2.4729,0;3.6175,-.8725,0;3.6175,-1.5417,0;-2.6926,-4.8728,0;-3.1657,-4.3997,0;-3.3058,-3.5153,0;-3.002,-2.9191,0;.2393,-3.4237,0;-.2152,-3.8782,0;-2.1711,-1.9223,0;-1.7166,-1.4678,0;1.2452,-.8985,0;-.2452,-1.5158,0;-.483,-2.5436,0;-1.0953,-3.156,0;2.4548,.0587,0;-1.8081,-5.0129,0;-2.5152,-.4994,0;-2.1326,.4245,0;-2.7858,.1539,0;1.2078,-4.2223,0;2.1316,-3.8397,0;1.861,-4.4929,0;4.4237,.0439,0;4.6067,.7269,0;3.9237,.9099,0;-3.6065,-2.2191,0;-2.9772,-1.442,0;-3.6804,-1.5159,0;.0635,-6.2699,0;-.8701,-5.9115,0;-.5825,-6.5575,0;1.0678,-5.0487,0;.7094,-5.9823,0;1.3554,-5.6947,0;.1342,-4.6903,0;
Duplicates	ChEBI177887;ChEBI189072
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177887.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177887.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177887.sdf