CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50060 (14291)

Formula C₂₀H₃₂

MW 272.47

InChIKey JQPDOKGAOXSRJD-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 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 7.59

logP 5.9974

PSA 0

MR 90.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.00625

PM7_Total_Energy_ev -2889.09414

PM7_Electronic_Energy_ev -26038.67271

PM7_Dipole_Debye 0.76458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev 0.605

PM7_COSMO_Area_square_ang 311

PM7_COSMO_Volue_cubic_ang 388.46

PM7_Electron_Affinity_ev -0.605

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 9.642

PM7_Global_Hardness_ev 4.821

PM7_Global_Softness_ev 0.20742584526031943

PM7_Chemical_Potential_ev -4.216

PM7_Electronigativity_ev 4.216

PM7_Back_Donation_Energy_ev -1.20525

PM7_Electrophilicity_ev 1.8434615225057043

OPENEYE_Name (1~{S},4~{a}~{R},4~{b}~{S},8~{a}~{R},10~{a}~{R})-1,4~{b},8,8-tetramethyl-2-vinyl-1,4,4~{a},5,6,7,8~{a},9,10,10~{a}-decahydrophenanthrene

SMILES C1=C(C(C2CCC3C(C2C1)(CCCC3(C)C)C)C)C=C

Canonical_SMILES C=CC1=CC[C@@H]2[C@@H]([C@@H]1C)CC[C@H]1[C@@]2(C)CCCC1(C)C

InChI 1/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3

InChI_3D 1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1

AuxInfo 1/0/N:3,17,19,20,18,4,6,1,7,5,8,10,9,11,2,13,12,14,16,15/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s1;;;s7;s6;s6;s2;s5;s7s11s12;s8;s9s12s14;s10s14;s11;s15;s16;s16;s1;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.4981,-.8737,0;;-2.256,-.8504,0;-1.75,.0122,0;1.5058,-.8814,0;4.5328,-.9029,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;5.0414,-.0275,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;-1.1301,1.4768,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;.2453,-1.3051,0;-2.009,-1.2851,0;-2.756,-.8469,0;-1.9969,.4469,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4995,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;.5998,1.3578,0;2.2613,.4177,0;1.2574,.4289,0;3.0288,.8539,0;-1.3047,1.0083,0;-.9556,1.9454,0;-1.5987,1.6513,0;4.0188,-.5268,0;4.0216,.4732,0;4.5202,-.0281,0;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;

Duplicates ChEBI50060

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50060.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50060.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50060.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	JQPDOKGAOXSRJD-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	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	7.59
logP	5.9974
PSA	0
MR	90.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.00625
PM7_Total_Energy_ev	-2889.09414
PM7_Electronic_Energy_ev	-26038.67271
PM7_Dipole_Debye	0.76458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	0.605
PM7_COSMO_Area_square_ang	311
PM7_COSMO_Volue_cubic_ang	388.46
PM7_Electron_Affinity_ev	-0.605
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	9.642
PM7_Global_Hardness_ev	4.821
PM7_Global_Softness_ev	0.20742584526031943
PM7_Chemical_Potential_ev	-4.216
PM7_Electronigativity_ev	4.216
PM7_Back_Donation_Energy_ev	-1.20525
PM7_Electrophilicity_ev	1.8434615225057043
OPENEYE_Name	(1~{S},4~{a}~{R},4~{b}~{S},8~{a}~{R},10~{a}~{R})-1,4~{b},8,8-tetramethyl-2-vinyl-1,4,4~{a},5,6,7,8~{a},9,10,10~{a}-decahydrophenanthrene
SMILES	C1=C(C(C2CCC3C(C2C1)(CCCC3(C)C)C)C)C=C
Canonical_SMILES	C=CC1=CC[C@@H]2[C@@H]([C@@H]1C)CC[C@H]1[C@@]2(C)CCCC1(C)C
InChI	1/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3
InChI_3D	1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1
AuxInfo	1/0/N:3,17,19,20,18,4,6,1,7,5,8,10,9,11,2,13,12,14,16,15/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2d3;s1;;;s7;s6;s6;s2;s5;s7s11s12;s8;s9s12s14;s10s14;s11;s15;s16;s16;s1;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.4981,-.8737,0;;-2.256,-.8504,0;-1.75,.0122,0;1.5058,-.8814,0;4.5328,-.9029,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;5.0414,-.0275,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;-1.1301,1.4768,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;.2453,-1.3051,0;-2.009,-1.2851,0;-2.756,-.8469,0;-1.9969,.4469,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4995,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;.5998,1.3578,0;2.2613,.4177,0;1.2574,.4289,0;3.0288,.8539,0;-1.3047,1.0083,0;-.9556,1.9454,0;-1.5987,1.6513,0;4.0188,-.5268,0;4.0216,.4732,0;4.5202,-.0281,0;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;
Duplicates	ChEBI50060
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50060.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50060.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50060.sdf