CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194192_t0 (107484)

Formula C₂₀H₃₄O

MW 290.49

InChIKey QQHDEGUZXBOWLH-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 -80.96976

PM7_Total_Energy_ev -3211.67592

PM7_Electronic_Energy_ev -30238.37338

PM7_Dipole_Debye 1.83237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.003

PM7_LUMO_Energy_ev 2.343

PM7_COSMO_Area_square_ang 312.81

PM7_COSMO_Volue_cubic_ang 408.19

PM7_Electron_Affinity_ev -2.343

PM7_Ionization_Energy_ev 10.003

PM7_Energy_Gap_ev 12.346

PM7_Global_Hardness_ev 6.173

PM7_Global_Softness_ev 0.16199578810950915

PM7_Chemical_Potential_ev -3.83

PM7_Electronigativity_ev 3.83

PM7_Back_Donation_Energy_ev -1.54325

PM7_Electrophilicity_ev 1.1881500080997893

OPENEYE_Name (1~{R},2~{R},3~{S},6~{R},9~{S},11~{S},13~{R},14~{S})-3-isopropyl-6,9,13-trimethyl-tetracyclo[7.5.0.0^{2,6}.0^{11,13}]tetradecan-14-ol

SMILES C1CC2(CCC3(CC4CC4(C(C3C2C1C(C)C)O)C)C)C

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

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

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

AuxInfo 1/0/N:18,19,15,16,17,1,2,3,4,5,6,20,7,10,8,9,11,12,13,14,21/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5s6;;s8;s1s8;s9;s2s3s8;s4s5s9;s6s7s11;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;3.2406,2.7591,0;4.8587,1.5835,0;4.0497,2.1713,0;1.309,.9511,0;2.2226,1.3578,0;1,0,0;3.0316,.77,0;.5,1.5388,0;2.3271,2.3523,0;3.9451,1.1767,0;-1.0155,2.4138,0;1.4135,1.9456,0;4.6569,-.422,0;1.8116,-1.8449,0;.7125,-2.7349,0;.8171,-1.7404,0;3.5908,-.059,0;.0523,-.4973,0;-.4891,-.104,0;-.7658,.7477,0;-.559,1.3841,0;.1057,2.4985,0;.4836,3.0185,0;1.2385,3.3546,0;1.8777,3.2874,0;2.961,3.1736,0;3.6003,3.1064,0;5.2183,1.9308,0;5.1383,1.169,0;4.3435,2.5758,0;1.6806,.6165,0;2.6793,1.5612,0;1.4891,-.104,0;2.6719,.4227,0;-1.2655,1.9808,0;-.7655,2.8469,0;-1.4486,2.6638,0;1.6169,1.4888,0;1.2102,2.4024,0;.9568,1.7422,0;5.1137,-.2186,0;4.2001,-.6253,0;4.8603,-.8787,0;1.8639,-1.3477,0;1.7593,-2.3422,0;2.3089,-1.8972,0;.2153,-2.6827,0;1.2098,-2.7872,0;.6603,-3.2322,0;.3198,-1.6881,0;3.3716,-.5084,0;

Duplicates ChEBI194192_t0;ChEBI194192_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194192_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194192_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194192_t0.sdf

Formula	C₂₀H₃₄O
MW	290.49
InChIKey	QQHDEGUZXBOWLH-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	-80.96976
PM7_Total_Energy_ev	-3211.67592
PM7_Electronic_Energy_ev	-30238.37338
PM7_Dipole_Debye	1.83237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.003
PM7_LUMO_Energy_ev	2.343
PM7_COSMO_Area_square_ang	312.81
PM7_COSMO_Volue_cubic_ang	408.19
PM7_Electron_Affinity_ev	-2.343
PM7_Ionization_Energy_ev	10.003
PM7_Energy_Gap_ev	12.346
PM7_Global_Hardness_ev	6.173
PM7_Global_Softness_ev	0.16199578810950915
PM7_Chemical_Potential_ev	-3.83
PM7_Electronigativity_ev	3.83
PM7_Back_Donation_Energy_ev	-1.54325
PM7_Electrophilicity_ev	1.1881500080997893
OPENEYE_Name	(1~{R},2~{R},3~{S},6~{R},9~{S},11~{S},13~{R},14~{S})-3-isopropyl-6,9,13-trimethyl-tetracyclo[7.5.0.0^{2,6}.0^{11,13}]tetradecan-14-ol
SMILES	C1CC2(CCC3(CC4CC4(C(C3C2C1C(C)C)O)C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@]2([C@H]1[C@H]1[C@H](O)[C@]3(C)C[C@@H]3C[C@]1(C)CC2)C)C
InChI	1/C20H34O/c1-12(2)14-6-7-18(3)8-9-19(4)10-13-11-20(13,5)17(21)16(19)15(14)18/h12-17,21H,6-11H2,1-5H3
InChI_3D	1S/C20H34O/c1-12(2)14-6-7-18(3)8-9-19(4)10-13-11-20(13,5)17(21)16(19)15(14)18/h12-17,21H,6-11H2,1-5H3/t13-,14-,15+,16-,17-,18+,19-,20+/m0/s1
AuxInfo	1/0/N:18,19,15,16,17,1,2,3,4,5,6,20,7,10,8,9,11,12,13,14,21/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;s5s6;;s8;s1s8;s9;s2s3s8;s4s5s9;s6s7s11;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;3.2406,2.7591,0;4.8587,1.5835,0;4.0497,2.1713,0;1.309,.9511,0;2.2226,1.3578,0;1,0,0;3.0316,.77,0;.5,1.5388,0;2.3271,2.3523,0;3.9451,1.1767,0;-1.0155,2.4138,0;1.4135,1.9456,0;4.6569,-.422,0;1.8116,-1.8449,0;.7125,-2.7349,0;.8171,-1.7404,0;3.5908,-.059,0;.0523,-.4973,0;-.4891,-.104,0;-.7658,.7477,0;-.559,1.3841,0;.1057,2.4985,0;.4836,3.0185,0;1.2385,3.3546,0;1.8777,3.2874,0;2.961,3.1736,0;3.6003,3.1064,0;5.2183,1.9308,0;5.1383,1.169,0;4.3435,2.5758,0;1.6806,.6165,0;2.6793,1.5612,0;1.4891,-.104,0;2.6719,.4227,0;-1.2655,1.9808,0;-.7655,2.8469,0;-1.4486,2.6638,0;1.6169,1.4888,0;1.2102,2.4024,0;.9568,1.7422,0;5.1137,-.2186,0;4.2001,-.6253,0;4.8603,-.8787,0;1.8639,-1.3477,0;1.7593,-2.3422,0;2.3089,-1.8972,0;.2153,-2.6827,0;1.2098,-2.7872,0;.6603,-3.2322,0;.3198,-1.6881,0;3.3716,-.5084,0;
Duplicates	ChEBI194192_t0;ChEBI194192_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194192_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194192_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194192_t0.sdf