CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191386 (105210)

Formula C₂₅H₄₀

MW 340.59

InChIKey IDOGVORUULFTNQ-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 8.94

logP 7.1035

PSA 0

MR 110.465

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.20139

PM7_Total_Energy_ev -3610.70518

PM7_Electronic_Energy_ev -37187.70958

PM7_Dipole_Debye 0.92818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev 1.336

PM7_COSMO_Area_square_ang 367.48

PM7_COSMO_Volue_cubic_ang 482.78

PM7_Electron_Affinity_ev -1.336

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 10.756

PM7_Global_Hardness_ev 5.378

PM7_Global_Softness_ev 0.1859427296392711

PM7_Chemical_Potential_ev -4.042

PM7_Electronigativity_ev 4.042

PM7_Back_Donation_Energy_ev -1.3445

PM7_Electrophilicity_ev 1.5189442171811083

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

SMILES C1(=C)CCC23C(C2(C4C1CC5(CCC(C5C4)C(C)C)C)C)CCC3C

Canonical_SMILES CC([C@@H]1CC[C@@]2([C@@H]1C[C@@H]1[C@@H](C2)C(=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/h15,17-22H,3,7-14H2,1-2,4-6H3

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/h15,17-22H,3,7-14H2,1-2,4-6H3/t17-,18+,19+,20-,21-,22-,23+,24-,25-/m1/s1

AuxInfo 1/0/N:23,24,2,20,21,22,6,5,3,7,8,4,10,9,25,1,16,15,11,14,13,12,18,19,17/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;s7;;;s1s9;s5;s10s11;s10;s7s14;s6;s4s12s16;s8s9s14;s12s13s17;s16;s18;s19;;;s15s23s24;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:;-.4339,-.901,0;-.6235,.7818,0;-.401,1.7568,0;1.0458,3.7138,0;.0463,3.7438,0;3.869,-1.6485,0;2.9051,-1.9145,0;1.3653,-.9309,0;2.6123,.6328,0;1,0,0;1.3262,2.754,0;1.6235,.7818,0;2.9777,-.2981,0;3.9139,-.6495,0;-.2911,2.8024,0;.5,2.1906,0;2.3542,-1.0799,0;1.401,1.7568,0;-1.8678,3.5617,0;1.412,-2.5547,0;2.3898,1.9058,0;5.322,.7927,0;4.6058,2.0121,0;4.3542,1.0442,0;-.1522,-1.3141,0;-.9325,-.9383,0;-.9352,.3909,0;-1.074,.9988,0;-.901,1.7568,0;-.5122,2.2442,0;1.0084,4.2124,0;1.5378,3.8031,0;-.4395,3.8623,0;.1134,4.2392,0;4.3681,-1.6186,0;3.9509,-2.1417,0;3.0877,-2.3799,0;2.4613,-2.1448,0;1.3778,-1.4307,0;.8752,-1.0299,0;2.5999,1.1326,0;3.1024,.7319,0;1.4944,-.0745,0;.8555,2.9226,0;1.136,.8931,0;2.4832,-.2236,0;4.4083,-.724,0;-.5539,2.377,0;-2.0847,3.1112,0;-2.3182,3.7786,0;-1.6508,4.0122,0;1.8334,-2.8239,0;.9907,-2.2855,0;1.1429,-2.976,0;2.3153,2.4002,0;2.8842,1.9803,0;2.4643,1.4114,0;5.4478,1.2766,0;5.1962,.3087,0;5.8059,.6669,0;4.1218,2.1379,0;5.0897,1.8863,0;4.7316,2.496,0;3.8703,1.17,0;

Duplicates ChEBI191386

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191386.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191386.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191386.sdf

Formula	C₂₅H₄₀
MW	340.59
InChIKey	IDOGVORUULFTNQ-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	8.94
logP	7.1035
PSA	0
MR	110.465
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.20139
PM7_Total_Energy_ev	-3610.70518
PM7_Electronic_Energy_ev	-37187.70958
PM7_Dipole_Debye	0.92818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	1.336
PM7_COSMO_Area_square_ang	367.48
PM7_COSMO_Volue_cubic_ang	482.78
PM7_Electron_Affinity_ev	-1.336
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	10.756
PM7_Global_Hardness_ev	5.378
PM7_Global_Softness_ev	0.1859427296392711
PM7_Chemical_Potential_ev	-4.042
PM7_Electronigativity_ev	4.042
PM7_Back_Donation_Energy_ev	-1.3445
PM7_Electrophilicity_ev	1.5189442171811083
OPENEYE_Name	(1~{R},2~{R},3~{R},6~{R},7~{R},11~{R},13~{S},16~{S},17~{R})-16-isopropyl-2,6,13-trimethyl-10-methylene-pentacyclo[9.7.0.0^{2,7}.0^{3,7}.0^{13,17}]octadecane
SMILES	C1(=C)CCC23C(C2(C4C1CC5(CCC(C5C4)C(C)C)C)C)CCC3C
Canonical_SMILES	CC([C@@H]1CC[C@@]2([C@@H]1C[C@@H]1[C@@H](C2)C(=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/h15,17-22H,3,7-14H2,1-2,4-6H3
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/h15,17-22H,3,7-14H2,1-2,4-6H3/t17-,18+,19+,20-,21-,22-,23+,24-,25-/m1/s1
AuxInfo	1/0/N:23,24,2,20,21,22,6,5,3,7,8,4,10,9,25,1,16,15,11,14,13,12,18,19,17/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;s7;;;s1s9;s5;s10s11;s10;s7s14;s6;s4s12s16;s8s9s14;s12s13s17;s16;s18;s19;;;s15s23s24;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:;-.4339,-.901,0;-.6235,.7818,0;-.401,1.7568,0;1.0458,3.7138,0;.0463,3.7438,0;3.869,-1.6485,0;2.9051,-1.9145,0;1.3653,-.9309,0;2.6123,.6328,0;1,0,0;1.3262,2.754,0;1.6235,.7818,0;2.9777,-.2981,0;3.9139,-.6495,0;-.2911,2.8024,0;.5,2.1906,0;2.3542,-1.0799,0;1.401,1.7568,0;-1.8678,3.5617,0;1.412,-2.5547,0;2.3898,1.9058,0;5.322,.7927,0;4.6058,2.0121,0;4.3542,1.0442,0;-.1522,-1.3141,0;-.9325,-.9383,0;-.9352,.3909,0;-1.074,.9988,0;-.901,1.7568,0;-.5122,2.2442,0;1.0084,4.2124,0;1.5378,3.8031,0;-.4395,3.8623,0;.1134,4.2392,0;4.3681,-1.6186,0;3.9509,-2.1417,0;3.0877,-2.3799,0;2.4613,-2.1448,0;1.3778,-1.4307,0;.8752,-1.0299,0;2.5999,1.1326,0;3.1024,.7319,0;1.4944,-.0745,0;.8555,2.9226,0;1.136,.8931,0;2.4832,-.2236,0;4.4083,-.724,0;-.5539,2.377,0;-2.0847,3.1112,0;-2.3182,3.7786,0;-1.6508,4.0122,0;1.8334,-2.8239,0;.9907,-2.2855,0;1.1429,-2.976,0;2.3153,2.4002,0;2.8842,1.9803,0;2.4643,1.4114,0;5.4478,1.2766,0;5.1962,.3087,0;5.8059,.6669,0;4.1218,2.1379,0;5.0897,1.8863,0;4.7316,2.496,0;3.8703,1.17,0;
Duplicates	ChEBI191386
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191386.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191386.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191386.sdf