CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29659 (8761)

Formula C₂₀H₃₂

MW 272.47

InChIKey KEQXEEMBFONZBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

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 6.53

logP 6.2856

PSA 0

MR 90.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.02047

PM7_Total_Energy_ev -2889.68767

PM7_Electronic_Energy_ev -25533.6012

PM7_Dipole_Debye 0.58785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.196

PM7_LUMO_Energy_ev 0.714

PM7_COSMO_Area_square_ang 317.7

PM7_COSMO_Volue_cubic_ang 388.55

PM7_Electron_Affinity_ev -0.714

PM7_Ionization_Energy_ev 8.196

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -3.741

PM7_Electronigativity_ev 3.741

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 1.5707161616161616

OPENEYE_Name (4~{a}~{S},10~{a}~{S})-7-isopropyl-1,1,4~{a}-trimethyl-2,3,4,5,6,9,10,10~{a}-octahydrophenanthrene

SMILES C1=C(CCC2=C1CCC3C2(CCCC3(C)C)C)C(C)C

Canonical_SMILES CC(C1=CC2=C(CC1)[C@@]1(C)CCCC([C@@H]1CC2)(C)C)C

InChI 1/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3

InChI_3D 1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18-,20+/m0/s1

AuxInfo 1/0/N:18,19,16,17,15,9,7,5,6,8,11,10,1,20,4,2,3,12,14,13/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s2;s3;s4s6;s5;;s9;s9;s8;s3s10s12;s11s12;s13;s14;s14;;;s4s18s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:.5098,.866,0;1.5098,.8605,0;2.0078,-.0133,0;;2.0203,1.7335,0;1.5058,-.8814,0;.4981,-.8737,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;6.1842,1.4479,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;.2628,1.3007,0;1.5511,1.9064,0;2.1083,2.2257,0;1.9751,-1.0538,0;1.4164,-1.3733,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7786,.4182,0;2.9607,1.0924,0;2.0913,.5982,0;2.2789,1.28,0;3.7423,2.4901,0;4.148,3.0693,0;4.7271,2.6636,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.0035,-.493,0;

Duplicates ChEBI29659

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29659.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	KEQXEEMBFONZBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
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	6.53
logP	6.2856
PSA	0
MR	90.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.02047
PM7_Total_Energy_ev	-2889.68767
PM7_Electronic_Energy_ev	-25533.6012
PM7_Dipole_Debye	0.58785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.196
PM7_LUMO_Energy_ev	0.714
PM7_COSMO_Area_square_ang	317.7
PM7_COSMO_Volue_cubic_ang	388.55
PM7_Electron_Affinity_ev	-0.714
PM7_Ionization_Energy_ev	8.196
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-3.741
PM7_Electronigativity_ev	3.741
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	1.5707161616161616
OPENEYE_Name	(4~{a}~{S},10~{a}~{S})-7-isopropyl-1,1,4~{a}-trimethyl-2,3,4,5,6,9,10,10~{a}-octahydrophenanthrene
SMILES	C1=C(CCC2=C1CCC3C2(CCCC3(C)C)C)C(C)C
Canonical_SMILES	CC(C1=CC2=C(CC1)[C@@]1(C)CCCC([C@@H]1CC2)(C)C)C
InChI	1/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3
InChI_3D	1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18-,20+/m0/s1
AuxInfo	1/0/N:18,19,16,17,15,9,7,5,6,8,11,10,1,20,4,2,3,12,14,13/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;s2;s3;s4s6;s5;;s9;s9;s8;s3s10s12;s11s12;s13;s14;s14;;;s4s18s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:.5098,.866,0;1.5098,.8605,0;2.0078,-.0133,0;;2.0203,1.7335,0;1.5058,-.8814,0;.4981,-.8737,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;6.1842,1.4479,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;.2628,1.3007,0;1.5511,1.9064,0;2.1083,2.2257,0;1.9751,-1.0538,0;1.4164,-1.3733,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7786,.4182,0;2.9607,1.0924,0;2.0913,.5982,0;2.2789,1.28,0;3.7423,2.4901,0;4.148,3.0693,0;4.7271,2.6636,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.0035,-.493,0;
Duplicates	ChEBI29659
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29659.sdf