CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36552 (11883)

Formula C₂₅H₄₆

MW 346.64

InChIKey YDDRLCGKYATUCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 3

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 10.78

logP 7.9636

PSA 0

MR 115.687

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.46185

PM7_Total_Energy_ev -3693.72191

PM7_Electronic_Energy_ev -38440.3904

PM7_Dipole_Debye 0.10972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.192

PM7_LUMO_Energy_ev 3.655

PM7_COSMO_Area_square_ang 399.61

PM7_COSMO_Volue_cubic_ang 520.62

PM7_Electron_Affinity_ev -3.655

PM7_Ionization_Energy_ev 10.192

PM7_Energy_Gap_ev 13.847

PM7_Global_Hardness_ev 6.9235

PM7_Global_Softness_ev 0.14443561782335523

PM7_Chemical_Potential_ev -3.2685

PM7_Electronigativity_ev 3.2685

PM7_Back_Donation_Energy_ev -1.730875

PM7_Electrophilicity_ev 0.7715095146963241

OPENEYE_Name (1~{R},3~{R},4~{S},7~{R},8~{S},11~{S},12~{R})-12-[(1~{S})-1,5-dimethylhexyl]-1,4,8-trimethyl-tricyclo[9.3.0.0^{3,7}]tetradecane

SMILES C1CC(C2C1C(CCC3C(CCC3(C2)C)C(C)CCCC(C)C)C)C

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

InChI 1/C25H46/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h17-24H,7-16H2,1-6H3

InChI_3D 1S/C25H46/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h17-24H,7-16H2,1-6H3/t18-,19-,20-,21+,22+,23+,24-,25+/m0/s1

AuxInfo 1/0/N:19,20,18,15,16,17,21,23,22,3,4,1,2,5,6,7,25,24,11,13,8,12,10,9,14/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1;s2;s7s8;s4s8;s5s9;s3s10;s6s7s9;s11;s13;s14;;;;;s21;s21;s12s18s22;s19s20s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;3.2961,.746,0;-.309,-.9511,0;2.405,1.2,0;4.7492,-1.3491,0;3.8582,-1.8031,0;2.2,-1.405,0;1,0,0;3.6051,-.205,0;1.309,-.9511,0;1.454,.891,0;4.5928,-.3615,0;.5,-1.5388,0;3.1511,-1.096,0;1.3624,2.6386,0;1.671,-2.8393,0;2.5016,-.3356,0;5.683,1.3338,0;5.8923,5.3283,0;4.946,6.3793,0;4.789,3.3834,0;4.7367,2.3848,0;4.8414,4.382,0;4.6843,1.3861,0;4.8937,5.3807,0;-.4891,.104,0;.0523,.4973,0;3.4,1.2351,0;3.7954,.7722,0;-.559,-1.3841,0;-.7658,-.7477,0;2.1327,1.6194,0;2.7396,1.5716,0;5.2322,-1.2197,0;4.9284,-1.8159,0;4.1305,-2.2225,0;3.4696,-2.1178,0;2.4723,-1.8244,0;1.8655,-1.7766,0;1.4985,-.0392,0;3.8321,-.6505,0;.8335,-.7965,0;.9649,.995,0;5.0921,-.3353,0;.1654,-1.9104,0;1.8617,2.6648,0;.8631,2.6124,0;1.3362,3.1379,0;1.2994,-3.1739,0;2.0055,-3.2109,0;2.0426,-2.5048,0;2.1214,-.6603,0;2.8818,-.0109,0;2.1769,.0446,0;5.6568,.8345,0;5.7091,1.8331,0;6.1823,1.3076,0;5.8662,4.829,0;5.9185,5.8276,0;6.3916,5.3022,0;5.4453,6.3531,0;4.4467,6.4055,0;4.9722,6.8786,0;5.2883,3.3572,0;4.2897,3.4096,0;5.236,2.3586,0;4.2374,2.4109,0;5.3407,4.3559,0;4.342,4.4082,0;4.185,1.4123,0;4.3944,5.4068,0;

Duplicates ChEBI36552

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36552.sdf

Formula	C₂₅H₄₆
MW	346.64
InChIKey	YDDRLCGKYATUCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	3
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	10.78
logP	7.9636
PSA	0
MR	115.687
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.46185
PM7_Total_Energy_ev	-3693.72191
PM7_Electronic_Energy_ev	-38440.3904
PM7_Dipole_Debye	0.10972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.192
PM7_LUMO_Energy_ev	3.655
PM7_COSMO_Area_square_ang	399.61
PM7_COSMO_Volue_cubic_ang	520.62
PM7_Electron_Affinity_ev	-3.655
PM7_Ionization_Energy_ev	10.192
PM7_Energy_Gap_ev	13.847
PM7_Global_Hardness_ev	6.9235
PM7_Global_Softness_ev	0.14443561782335523
PM7_Chemical_Potential_ev	-3.2685
PM7_Electronigativity_ev	3.2685
PM7_Back_Donation_Energy_ev	-1.730875
PM7_Electrophilicity_ev	0.7715095146963241
OPENEYE_Name	(1~{R},3~{R},4~{S},7~{R},8~{S},11~{S},12~{R})-12-[(1~{S})-1,5-dimethylhexyl]-1,4,8-trimethyl-tricyclo[9.3.0.0^{3,7}]tetradecane
SMILES	C1CC(C2C1C(CCC3C(CCC3(C2)C)C(C)CCCC(C)C)C)C
Canonical_SMILES	CC(CCC[C@@H]([C@H]1CC[C@]2([C@H]1CC[C@H](C)[C@@H]1[C@H](C2)[C@@H](C)CC1)C)C)C
InChI	1/C25H46/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h17-24H,7-16H2,1-6H3
InChI_3D	1S/C25H46/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h17-24H,7-16H2,1-6H3/t18-,19-,20-,21+,22+,23+,24-,25+/m0/s1
AuxInfo	1/0/N:19,20,18,15,16,17,21,23,22,3,4,1,2,5,6,7,25,24,11,13,8,12,10,9,14/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1;s2;s7s8;s4s8;s5s9;s3s10;s6s7s9;s11;s13;s14;;;;;s21;s21;s12s18s22;s19s20s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;3.2961,.746,0;-.309,-.9511,0;2.405,1.2,0;4.7492,-1.3491,0;3.8582,-1.8031,0;2.2,-1.405,0;1,0,0;3.6051,-.205,0;1.309,-.9511,0;1.454,.891,0;4.5928,-.3615,0;.5,-1.5388,0;3.1511,-1.096,0;1.3624,2.6386,0;1.671,-2.8393,0;2.5016,-.3356,0;5.683,1.3338,0;5.8923,5.3283,0;4.946,6.3793,0;4.789,3.3834,0;4.7367,2.3848,0;4.8414,4.382,0;4.6843,1.3861,0;4.8937,5.3807,0;-.4891,.104,0;.0523,.4973,0;3.4,1.2351,0;3.7954,.7722,0;-.559,-1.3841,0;-.7658,-.7477,0;2.1327,1.6194,0;2.7396,1.5716,0;5.2322,-1.2197,0;4.9284,-1.8159,0;4.1305,-2.2225,0;3.4696,-2.1178,0;2.4723,-1.8244,0;1.8655,-1.7766,0;1.4985,-.0392,0;3.8321,-.6505,0;.8335,-.7965,0;.9649,.995,0;5.0921,-.3353,0;.1654,-1.9104,0;1.8617,2.6648,0;.8631,2.6124,0;1.3362,3.1379,0;1.2994,-3.1739,0;2.0055,-3.2109,0;2.0426,-2.5048,0;2.1214,-.6603,0;2.8818,-.0109,0;2.1769,.0446,0;5.6568,.8345,0;5.7091,1.8331,0;6.1823,1.3076,0;5.8662,4.829,0;5.9185,5.8276,0;6.3916,5.3022,0;5.4453,6.3531,0;4.4467,6.4055,0;4.9722,6.8786,0;5.2883,3.3572,0;4.2897,3.4096,0;5.236,2.3586,0;4.2374,2.4109,0;5.3407,4.3559,0;4.342,4.4082,0;4.185,1.4123,0;4.3944,5.4068,0;
Duplicates	ChEBI36552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36552.sdf