CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194191_t0 (107483)

Formula C₂₀H₃₄O

MW 290.49

InChIKey JXDKJHNZVVRXON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.56

logP 4.882

PSA 20.23

MR 90.1798

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.2076

PM7_Total_Energy_ev -3211.64854

PM7_Electronic_Energy_ev -29924.82228

PM7_Dipole_Debye 2.09896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.975

PM7_LUMO_Energy_ev 2.402

PM7_COSMO_Area_square_ang 313.37

PM7_COSMO_Volue_cubic_ang 407.49

PM7_Electron_Affinity_ev -2.402

PM7_Ionization_Energy_ev 9.975

PM7_Energy_Gap_ev 12.377

PM7_Global_Hardness_ev 6.1885

PM7_Global_Softness_ev 0.16159004605316313

PM7_Chemical_Potential_ev -3.7865

PM7_Electronigativity_ev 3.7865

PM7_Back_Donation_Energy_ev -1.547125

PM7_Electrophilicity_ev 1.158405288034257

OPENEYE_Name (1~{R},2~{R},3~{S},6~{R},9~{S},11~{R},12~{S},14~{S})-3-isopropyl-6,9,12-trimethyl-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan-11-ol

SMILES C1CC2(CCC3(CC(C4(CC4C3C2C1C(C)C)C)O)C)C

Canonical_SMILES CC([C@@H]1CC[C@]2([C@H]1[C@H]1[C@@H]3C[C@]3(C)[C@@H](C[C@]1(C)CC2)O)C)C

InChI 1/C20H34O/c1-12(2)13-6-7-18(3)8-9-19(4)11-15(21)20(5)10-14(20)17(19)16(13)18/h12-17,21H,6-11H2,1-5H3

InChI_3D 1S/C20H34O/c1-12(2)13-6-7-18(3)8-9-19(4)11-15(21)20(5)10-14(20)17(19)16(13)18/h12-17,21H,6-11H2,1-5H3/t13-,14-,15+,16+,17+,18+,19-,20-/m0/s1

AuxInfo 1/0/N:18,19,15,16,17,1,2,3,4,5,6,20,10,7,11,9,8,12,13,14,21/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s7;s8;s1s9;s6;s2s3s9;s4s6s8;s5s7s11;s12;s13;s14;;;s10s18s19;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;-.309,-.9511,0;.6045,-2.5334,0;1.5181,-2.9401,0;3.8406,-.1822,0;3.2406,-2.7591,0;3.0316,-.77,0;2.2226,-1.3578,0;1.309,-.9511,0;1,0,0;4.0497,-2.1713,0;.5,-1.5388,0;2.3271,-2.3523,0;3.9451,-1.1767,0;-1.0155,-2.4138,0;3.1361,-1.7645,0;5.6855,-.9938,0;1.8116,1.8449,0;.7125,2.7349,0;.8171,1.7404,0;4.8168,-3.7442,0;-.4891,.104,0;.0523,.4973,0;-.559,-1.3841,0;-.7658,-.7477,0;.4836,-3.0185,0;.1057,-2.4985,0;1.8777,-3.2874,0;1.2385,-3.3546,0;3.6214,.2672,0;4.3212,-.0444,0;3.6003,-3.1064,0;2.961,-3.1736,0;2.7377,-.3655,0;2.1703,-.8605,0;1.3613,-1.4483,0;1.4891,.104,0;4.5303,-2.0334,0;-.7655,-2.8469,0;-1.2655,-1.9808,0;-1.4486,-2.6638,0;2.8422,-1.36,0;3.43,-2.169,0;3.5406,-1.4706,0;5.6333,-.4966,0;5.7378,-1.4911,0;6.1828,-.9416,0;1.7593,2.3422,0;1.8639,1.3477,0;2.3089,1.8972,0;.2153,2.6827,0;1.2098,2.7872,0;.6603,3.2322,0;.3198,1.6881,0;5.3156,-3.779,0;

Duplicates ChEBI194191_t0;ChEBI194191_t1;ChEBI194212_t0;ChEBI194212_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194191_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194191_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194191_t0.sdf

Formula	C₂₀H₃₄O
MW	290.49
InChIKey	JXDKJHNZVVRXON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.56
logP	4.882
PSA	20.23
MR	90.1798
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.2076
PM7_Total_Energy_ev	-3211.64854
PM7_Electronic_Energy_ev	-29924.82228
PM7_Dipole_Debye	2.09896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.975
PM7_LUMO_Energy_ev	2.402
PM7_COSMO_Area_square_ang	313.37
PM7_COSMO_Volue_cubic_ang	407.49
PM7_Electron_Affinity_ev	-2.402
PM7_Ionization_Energy_ev	9.975
PM7_Energy_Gap_ev	12.377
PM7_Global_Hardness_ev	6.1885
PM7_Global_Softness_ev	0.16159004605316313
PM7_Chemical_Potential_ev	-3.7865
PM7_Electronigativity_ev	3.7865
PM7_Back_Donation_Energy_ev	-1.547125
PM7_Electrophilicity_ev	1.158405288034257
OPENEYE_Name	(1~{R},2~{R},3~{S},6~{R},9~{S},11~{R},12~{S},14~{S})-3-isopropyl-6,9,12-trimethyl-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan-11-ol
SMILES	C1CC2(CCC3(CC(C4(CC4C3C2C1C(C)C)C)O)C)C
Canonical_SMILES	CC([C@@H]1CC[C@]2([C@H]1[C@H]1[C@@H]3C[C@]3(C)[C@@H](C[C@]1(C)CC2)O)C)C
InChI	1/C20H34O/c1-12(2)13-6-7-18(3)8-9-19(4)11-15(21)20(5)10-14(20)17(19)16(13)18/h12-17,21H,6-11H2,1-5H3
InChI_3D	1S/C20H34O/c1-12(2)13-6-7-18(3)8-9-19(4)11-15(21)20(5)10-14(20)17(19)16(13)18/h12-17,21H,6-11H2,1-5H3/t13-,14-,15+,16+,17+,18+,19-,20-/m0/s1
AuxInfo	1/0/N:18,19,15,16,17,1,2,3,4,5,6,20,10,7,11,9,8,12,13,14,21/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5;s7;s8;s1s9;s6;s2s3s9;s4s6s8;s5s7s11;s12;s13;s14;;;s10s18s19;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;-.309,-.9511,0;.6045,-2.5334,0;1.5181,-2.9401,0;3.8406,-.1822,0;3.2406,-2.7591,0;3.0316,-.77,0;2.2226,-1.3578,0;1.309,-.9511,0;1,0,0;4.0497,-2.1713,0;.5,-1.5388,0;2.3271,-2.3523,0;3.9451,-1.1767,0;-1.0155,-2.4138,0;3.1361,-1.7645,0;5.6855,-.9938,0;1.8116,1.8449,0;.7125,2.7349,0;.8171,1.7404,0;4.8168,-3.7442,0;-.4891,.104,0;.0523,.4973,0;-.559,-1.3841,0;-.7658,-.7477,0;.4836,-3.0185,0;.1057,-2.4985,0;1.8777,-3.2874,0;1.2385,-3.3546,0;3.6214,.2672,0;4.3212,-.0444,0;3.6003,-3.1064,0;2.961,-3.1736,0;2.7377,-.3655,0;2.1703,-.8605,0;1.3613,-1.4483,0;1.4891,.104,0;4.5303,-2.0334,0;-.7655,-2.8469,0;-1.2655,-1.9808,0;-1.4486,-2.6638,0;2.8422,-1.36,0;3.43,-2.169,0;3.5406,-1.4706,0;5.6333,-.4966,0;5.7378,-1.4911,0;6.1828,-.9416,0;1.7593,2.3422,0;1.8639,1.3477,0;2.3089,1.8972,0;.2153,2.6827,0;1.2098,2.7872,0;.6603,3.2322,0;.3198,1.6881,0;5.3156,-3.779,0;
Duplicates	ChEBI194191_t0;ChEBI194191_t1;ChEBI194212_t0;ChEBI194212_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194191_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194191_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194191_t0.sdf