CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29616 (8735)

Formula C₂₀H₃₂

MW 272.47

InChIKey ASPVQUYRFYUDSC-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 3

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 6.94

logP 6.1415

PSA 0

MR 90.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.53641

PM7_Total_Energy_ev -2889.47659

PM7_Electronic_Energy_ev -25808.32761

PM7_Dipole_Debye 0.93063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev 0.669

PM7_COSMO_Area_square_ang 311.68

PM7_COSMO_Volue_cubic_ang 388.56

PM7_Electron_Affinity_ev -0.669

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 9.01

PM7_Global_Hardness_ev 4.505

PM7_Global_Softness_ev 0.22197558268590456

PM7_Chemical_Potential_ev -3.836

PM7_Electronigativity_ev 3.836

PM7_Back_Donation_Energy_ev -1.12625

PM7_Electrophilicity_ev 1.6331738068812431

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

SMILES C1=C2CCC3C(C2CC=C1C(C)C)(CCCC3(C)C)C

Canonical_SMILES CC(C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCCC1(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/h7,13-14,17-18H,6,8-12H2,1-5H3

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/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1

AuxInfo 1/0/N:18,19,16,17,15,8,2,6,5,7,10,9,1,20,3,4,11,12,14,13/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s4;s6;;s8;s8;s4s5;s7;s9s11s12;s10s12;s13;s14;s14;;;s3s18s19;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:.5098,.866,0;.4981,-.8737,0;;1.5098,.8605,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;.2628,1.3007,0;.2453,-1.3051,0;1.9751,-1.0538,0;1.4164,-1.3733,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4995,1.9011,0;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;1.5078,-.0117,0;3.0288,.8539,0;4.0188,-.5268,0;4.5202,-.0281,0;4.0216,.4732,0;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;-.5069,-.9965,0;-1.5069,-.9895,0;-1.0104,-1.493,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-1.5,.0104,0;

Duplicates ChEBI29616

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29616.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29616.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29616.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	ASPVQUYRFYUDSC-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	3
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	6.94
logP	6.1415
PSA	0
MR	90.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.53641
PM7_Total_Energy_ev	-2889.47659
PM7_Electronic_Energy_ev	-25808.32761
PM7_Dipole_Debye	0.93063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	0.669
PM7_COSMO_Area_square_ang	311.68
PM7_COSMO_Volue_cubic_ang	388.56
PM7_Electron_Affinity_ev	-0.669
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	9.01
PM7_Global_Hardness_ev	4.505
PM7_Global_Softness_ev	0.22197558268590456
PM7_Chemical_Potential_ev	-3.836
PM7_Electronigativity_ev	3.836
PM7_Back_Donation_Energy_ev	-1.12625
PM7_Electrophilicity_ev	1.6331738068812431
OPENEYE_Name	(4~{a}~{S},4~{b}~{S},10~{a}~{S})-7-isopropyl-1,1,4~{a}-trimethyl-2,3,4,4~{b},5,9,10,10~{a}-octahydrophenanthrene
SMILES	C1=C2CCC3C(C2CC=C1C(C)C)(CCCC3(C)C)C
Canonical_SMILES	CC(C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCCC1(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/h7,13-14,17-18H,6,8-12H2,1-5H3
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/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1
AuxInfo	1/0/N:18,19,16,17,15,8,2,6,5,7,10,9,1,20,3,4,11,12,14,13/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s4;s6;;s8;s8;s4s5;s7;s9s11s12;s10s12;s13;s14;s14;;;s3s18s19;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:.5098,.866,0;.4981,-.8737,0;;1.5098,.8605,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;-1.0069,-.993,0;-.993,1.0069,0;-1,.007,0;.2628,1.3007,0;.2453,-1.3051,0;1.9751,-1.0538,0;1.4164,-1.3733,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4995,1.9011,0;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;1.5078,-.0117,0;3.0288,.8539,0;4.0188,-.5268,0;4.5202,-.0281,0;4.0216,.4732,0;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;-.5069,-.9965,0;-1.5069,-.9895,0;-1.0104,-1.493,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-1.5,.0104,0;
Duplicates	ChEBI29616
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29616.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29616.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29616.sdf