CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36547 (11878)

Formula C₂₀H₃₆

MW 276.5

InChIKey GZHFBZCDMVGRTI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 5

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 8.89

logP 6.4454

PSA 0

MR 91.132

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.19377

PM7_Total_Energy_ev -2944.57215

PM7_Electronic_Energy_ev -27612.20221

PM7_Dipole_Debye 0.19933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.934

PM7_LUMO_Energy_ev 3.675

PM7_COSMO_Area_square_ang 315.22

PM7_COSMO_Volue_cubic_ang 401.35

PM7_Electron_Affinity_ev -3.675

PM7_Ionization_Energy_ev 9.934

PM7_Energy_Gap_ev 13.609

PM7_Global_Hardness_ev 6.8045

PM7_Global_Softness_ev 0.1469615695495628

PM7_Chemical_Potential_ev -3.1295

PM7_Electronigativity_ev 3.1295

PM7_Back_Donation_Energy_ev -1.701125

PM7_Electrophilicity_ev 0.7196539238739069

OPENEYE_Name (2~{R},4~{a}~{S},4~{b}~{R},8~{a}~{S},10~{a}~{S})-2-ethyl-2,4~{b},8,8-tetramethyl-3,4,4~{a},5,6,7,8~{a},9,10,10~{a}-decahydro-1~{H}-phenanthrene

SMILES C1CC2(C3CCC(CC3CCC2C(C1)(C)C)(C)CC)C

Canonical_SMILES CC[C@]1(C)CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCCC1(C)C

InChI 1/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3

InChI_3D 1S/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19+,20+/m0/s1

AuxInfo 1/0/N:19,17,18,16,15,20,1,2,3,4,6,5,7,8,9,10,11,14,13,12/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s4;;s2s8;s4s9;s3;s5s10s11;s7s8;s6s11;s12;s13;s14;s14;;s13s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.4981,-.8737,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5212,-.8973,0;1.5058,-.8814,0;;4.5328,-.9029,0;4.5383,.8534,0;3.5288,.8513,0;3.0202,-.024,0;1.5098,.8605,0;2.0078,-.0133,0;5.0414,-.0275,0;.5098,.866,0;1.0078,-.0102,0;6.3865,1.092,0;-1.1301,1.4768,0;.8249,2.5874,0;7.142,-1.8023,0;6.3782,-1.1569,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4996,1.9011,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;1.9751,-1.0538,0;1.4164,-1.3733,0;-.3851,-.3189,0;-.3806,.3242,0;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;3.7786,.4182,0;2.7731,.4107,0;2.0098,.8577,0;1.0062,-.5102,0;1.0094,.4898,0;.5078,-.0086,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;-1.3047,1.0083,0;-.9556,1.9454,0;-1.5987,1.6513,0;.333,2.6774,0;1.3167,2.4974,0;.9149,3.0792,0;7.4647,-1.4203,0;6.8193,-2.1842,0;7.524,-2.125,0;6.7009,-.775,0;6.0555,-1.5388,0;

Duplicates ChEBI36547;ChEBI77046

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36547.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36547.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36547.sdf

Formula	C₂₀H₃₆
MW	276.5
InChIKey	GZHFBZCDMVGRTI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	5
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	8.89
logP	6.4454
PSA	0
MR	91.132
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.19377
PM7_Total_Energy_ev	-2944.57215
PM7_Electronic_Energy_ev	-27612.20221
PM7_Dipole_Debye	0.19933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.934
PM7_LUMO_Energy_ev	3.675
PM7_COSMO_Area_square_ang	315.22
PM7_COSMO_Volue_cubic_ang	401.35
PM7_Electron_Affinity_ev	-3.675
PM7_Ionization_Energy_ev	9.934
PM7_Energy_Gap_ev	13.609
PM7_Global_Hardness_ev	6.8045
PM7_Global_Softness_ev	0.1469615695495628
PM7_Chemical_Potential_ev	-3.1295
PM7_Electronigativity_ev	3.1295
PM7_Back_Donation_Energy_ev	-1.701125
PM7_Electrophilicity_ev	0.7196539238739069
OPENEYE_Name	(2~{R},4~{a}~{S},4~{b}~{R},8~{a}~{S},10~{a}~{S})-2-ethyl-2,4~{b},8,8-tetramethyl-3,4,4~{a},5,6,7,8~{a},9,10,10~{a}-decahydro-1~{H}-phenanthrene
SMILES	C1CC2(C3CCC(CC3CCC2C(C1)(C)C)(C)CC)C
Canonical_SMILES	CC[C@]1(C)CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCCC1(C)C
InChI	1/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3
InChI_3D	1S/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19+,20+/m0/s1
AuxInfo	1/0/N:19,17,18,16,15,20,1,2,3,4,6,5,7,8,9,10,11,14,13,12/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s4;;s2s8;s4s9;s3;s5s10s11;s7s8;s6s11;s12;s13;s14;s14;;s13s19;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.4981,-.8737,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5212,-.8973,0;1.5058,-.8814,0;;4.5328,-.9029,0;4.5383,.8534,0;3.5288,.8513,0;3.0202,-.024,0;1.5098,.8605,0;2.0078,-.0133,0;5.0414,-.0275,0;.5098,.866,0;1.0078,-.0102,0;6.3865,1.092,0;-1.1301,1.4768,0;.8249,2.5874,0;7.142,-1.8023,0;6.3782,-1.1569,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4996,1.9011,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;1.9751,-1.0538,0;1.4164,-1.3733,0;-.3851,-.3189,0;-.3806,.3242,0;5.002,-1.0756,0;4.4437,-1.3949,0;4.4516,1.3458,0;5.0086,1.0233,0;3.7786,.4182,0;2.7731,.4107,0;2.0098,.8577,0;1.0062,-.5102,0;1.0094,.4898,0;.5078,-.0086,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;-1.3047,1.0083,0;-.9556,1.9454,0;-1.5987,1.6513,0;.333,2.6774,0;1.3167,2.4974,0;.9149,3.0792,0;7.4647,-1.4203,0;6.8193,-2.1842,0;7.524,-2.125,0;6.7009,-.775,0;6.0555,-1.5388,0;
Duplicates	ChEBI36547;ChEBI77046
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36547.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36547.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36547.sdf