CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191385 (105209)

Formula C₂₅H₄₀

MW 340.59

InChIKey ZUDOUHDDSIJHEB-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 8

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 8.22

logP 7.2476

PSA 0

MR 110.465

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.51498

PM7_Total_Energy_ev -3611.13207

PM7_Electronic_Energy_ev -37304.82062

PM7_Dipole_Debye 0.22067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.738

PM7_LUMO_Energy_ev 1.471

PM7_COSMO_Area_square_ang 362.89

PM7_COSMO_Volue_cubic_ang 485.2

PM7_Electron_Affinity_ev -1.471

PM7_Ionization_Energy_ev 8.738

PM7_Energy_Gap_ev 10.209

PM7_Global_Hardness_ev 5.1045

PM7_Global_Softness_ev 0.19590557351356647

PM7_Chemical_Potential_ev -3.6335

PM7_Electronigativity_ev 3.6335

PM7_Back_Donation_Energy_ev -1.276125

PM7_Electrophilicity_ev 1.2932042560485846

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

SMILES C12=C(CC3C(CCC3(C1)C)C(C)C)C4(C5C4(CCC2C)C(CC5)C)C

Canonical_SMILES CC([C@@H]1CC[C@@]2([C@@H]1CC1=C(C2)[C@H](C)CC[C@]23[C@@]1(C)[C@H]2CC[C@H]3C)C)C

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

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

AuxInfo 1/0/N:23,24,19,20,22,21,7,6,5,8,10,9,4,3,25,11,15,14,1,12,2,13,18,16,17/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s5;s8;s1s5;s4;s6;s8s12;s7;s2s13;s9s13s15s16;s3s10s12;s11;s15;s16;s18;;;s14s23s24;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;-.6235,.7818,0;-.3653,-.9309,0;-1.6123,.6328,0;1.6235,.7818,0;-.0458,3.7138,0;.9537,3.7438,0;-2.869,-1.6485,0;1.401,1.7568,0;-1.9051,-1.9145,0;1,0,0;-1.9777,-.2981,0;-.3262,2.754,0;-2.9139,-.6495,0;1.2911,2.8024,0;-.401,1.7568,0;.5,2.1906,0;-1.3542,-1.0799,0;2.5767,-.7593,0;2.8678,3.5617,0;-2.1314,2.0176,0;-.4121,-2.5547,0;-4.7934,.0785,0;-5.6332,-1.0593,0;-4.6444,-.9103,0;.1247,-1.0299,0;-.3778,-1.4307,0;-2.1024,.7319,0;-1.5999,1.1326,0;2.074,.9988,0;1.9352,.3909,0;-.5378,3.8031,0;-.0084,4.2124,0;.8866,4.2392,0;1.4395,3.8623,0;-2.9509,-2.1417,0;-3.3681,-1.6185,0;1.5122,2.2442,0;1.901,1.7568,0;-1.4613,-2.1448,0;-2.0877,-2.3799,0;.8887,-.4875,0;-1.4832,-.2236,0;.1445,2.9226,0;-3.0397,-.1655,0;1.5539,2.377,0;2.3598,-1.2098,0;2.7936,-.3088,0;3.0272,-.9762,0;2.6508,4.0121,0;3.0847,3.1112,0;3.3183,3.7786,0;-2.2059,1.5232,0;-2.0569,2.512,0;-2.6258,2.0921,0;.0093,-2.2855,0;-.8334,-2.8239,0;-.1429,-2.976,0;-5.2878,.004,0;-4.299,.1531,0;-4.8679,.573,0;-5.5587,-1.5537,0;-5.7077,-.5649,0;-6.1276,-1.1338,0;-4.5698,-1.4047,0;

Duplicates ChEBI191385

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191385.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191385.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191385.sdf

Formula	C₂₅H₄₀
MW	340.59
InChIKey	ZUDOUHDDSIJHEB-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	8
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	8.22
logP	7.2476
PSA	0
MR	110.465
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.51498
PM7_Total_Energy_ev	-3611.13207
PM7_Electronic_Energy_ev	-37304.82062
PM7_Dipole_Debye	0.22067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.738
PM7_LUMO_Energy_ev	1.471
PM7_COSMO_Area_square_ang	362.89
PM7_COSMO_Volue_cubic_ang	485.2
PM7_Electron_Affinity_ev	-1.471
PM7_Ionization_Energy_ev	8.738
PM7_Energy_Gap_ev	10.209
PM7_Global_Hardness_ev	5.1045
PM7_Global_Softness_ev	0.19590557351356647
PM7_Chemical_Potential_ev	-3.6335
PM7_Electronigativity_ev	3.6335
PM7_Back_Donation_Energy_ev	-1.276125
PM7_Electrophilicity_ev	1.2932042560485846
OPENEYE_Name	(2~{R},3~{S},6~{R},7~{R},10~{R},13~{S},16~{S},17~{R})-16-isopropyl-2,6,10,13-tetramethyl-pentacyclo[9.7.0.0^{2,7}.0^{3,7}.0^{13,17}]octadec-1(11)-ene
SMILES	C12=C(CC3C(CCC3(C1)C)C(C)C)C4(C5C4(CCC2C)C(CC5)C)C
Canonical_SMILES	CC([C@@H]1CC[C@@]2([C@@H]1CC1=C(C2)[C@H](C)CC[C@]23[C@@]1(C)[C@H]2CC[C@H]3C)C)C
InChI	1/C25H40/c1-15(2)18-10-11-23(5)14-19-16(3)9-12-25-17(4)7-8-22(25)24(25,6)21(19)13-20(18)23/h15-18,20,22H,7-14H2,1-6H3
InChI_3D	1S/C25H40/c1-15(2)18-10-11-23(5)14-19-16(3)9-12-25-17(4)7-8-22(25)24(25,6)21(19)13-20(18)23/h15-18,20,22H,7-14H2,1-6H3/t16-,17-,18+,20-,22-,23+,24-,25-/m1/s1
AuxInfo	1/0/N:23,24,19,20,22,21,7,6,5,8,10,9,4,3,25,11,15,14,1,12,2,13,18,16,17/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;s5;s8;s1s5;s4;s6;s8s12;s7;s2s13;s9s13s15s16;s3s10s12;s11;s15;s16;s18;;;s14s23s24;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;-.6235,.7818,0;-.3653,-.9309,0;-1.6123,.6328,0;1.6235,.7818,0;-.0458,3.7138,0;.9537,3.7438,0;-2.869,-1.6485,0;1.401,1.7568,0;-1.9051,-1.9145,0;1,0,0;-1.9777,-.2981,0;-.3262,2.754,0;-2.9139,-.6495,0;1.2911,2.8024,0;-.401,1.7568,0;.5,2.1906,0;-1.3542,-1.0799,0;2.5767,-.7593,0;2.8678,3.5617,0;-2.1314,2.0176,0;-.4121,-2.5547,0;-4.7934,.0785,0;-5.6332,-1.0593,0;-4.6444,-.9103,0;.1247,-1.0299,0;-.3778,-1.4307,0;-2.1024,.7319,0;-1.5999,1.1326,0;2.074,.9988,0;1.9352,.3909,0;-.5378,3.8031,0;-.0084,4.2124,0;.8866,4.2392,0;1.4395,3.8623,0;-2.9509,-2.1417,0;-3.3681,-1.6185,0;1.5122,2.2442,0;1.901,1.7568,0;-1.4613,-2.1448,0;-2.0877,-2.3799,0;.8887,-.4875,0;-1.4832,-.2236,0;.1445,2.9226,0;-3.0397,-.1655,0;1.5539,2.377,0;2.3598,-1.2098,0;2.7936,-.3088,0;3.0272,-.9762,0;2.6508,4.0121,0;3.0847,3.1112,0;3.3183,3.7786,0;-2.2059,1.5232,0;-2.0569,2.512,0;-2.6258,2.0921,0;.0093,-2.2855,0;-.8334,-2.8239,0;-.1429,-2.976,0;-5.2878,.004,0;-4.299,.1531,0;-4.8679,.573,0;-5.5587,-1.5537,0;-5.7077,-.5649,0;-6.1276,-1.1338,0;-4.5698,-1.4047,0;
Duplicates	ChEBI191385
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191385.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191385.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191385.sdf