CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29519 (8697)

Formula C₂₀H₃₄O

MW 290.49

InChIKey ODCPNBCPLWJVQI-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 1

Unbranched_Chain 1

Chiral_Centers 6

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 5.93

logP 5.1702

PSA 20.23

MR 90.2178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.48299

PM7_Total_Energy_ev -3212.27157

PM7_Electronic_Energy_ev -30185.08476

PM7_Dipole_Debye 1.87758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev 3.066

PM7_COSMO_Area_square_ang 304.28

PM7_COSMO_Volue_cubic_ang 394.35

PM7_Electron_Affinity_ev -3.066

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 13.019

PM7_Global_Hardness_ev 6.5095

PM7_Global_Softness_ev 0.1536216299254935

PM7_Chemical_Potential_ev -3.4435

PM7_Electronigativity_ev 3.4435

PM7_Back_Donation_Energy_ev -1.627375

PM7_Electrophilicity_ev 0.9107990052999463

OPENEYE_Name (1~{S},2~{S},7~{S},10~{S},12~{R},13~{R})-2,6,6,13-tetramethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecan-13-ol

SMILES C1CC2(C(CCC3C24CCC(C(C3)C4)(C)O)C(C1)(C)C)C

Canonical_SMILES C[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCCC1(C)C

InChI 1/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3

InChI_3D 1S/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18-,19+,20-/m0/s1

AuxInfo 1/0/N:18,19,17,20,1,2,3,6,5,7,4,8,9,10,12,11,15,14,16,13,21/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s4;;;s2s8;s3;s8s9;s4s9s10;s5s11s13;s6s11;s7s12;s14;s15;s15;s16;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:.8085,.632,0;-2.186,2.786,0;-2.0412,1.7734,0;.5688,3.0339,0;.667,1.6506,0;;1.0694,3.9067,0;-1.3723,4.4168,0;.1656,3.8496,0;-1.3872,3.4169,0;-1.0922,1.397,0;-.4361,4.78,0;-.4361,3.0385,0;-.2837,2.0291,0;-.9499,.3865,0;.5718,4.78,0;-.1418,1.0392,0;-1.3164,-1.3247,0;-2.6988,.4487,0;.2712,6.504,0;2.2185,5.3723,0;1.2842,.786,0;1.0431,.1904,0;-2.661,2.6299,0;-2.4226,3.2265,0;-2.1427,1.2838,0;-2.541,1.789,0;1.0387,2.8631,0;.4809,2.5417,0;.7696,2.14,0;1.1667,1.6335,0;.3714,-.3348,0;-.2656,-.4236,0;1.4533,4.227,0;1.4524,3.5853,0;-1.8691,4.3602,0;-1.492,4.9023,0;.5501,4.1692,0;.5288,3.506,0;-1.8355,3.6382,0;-1.1634,1.8919,0;-.5281,5.2715,0;.3531,1.1101,0;-.6368,.9683,0;-.0709,.5443,0;-1.8053,-1.22,0;-.8275,-1.4294,0;-1.4211,-1.8136,0;-2.7166,-.051,0;-2.681,.9484,0;-3.1985,.4665,0;-.2214,6.4181,0;.7638,6.5899,0;.1853,6.9966,0;2.3072,5.8644,0;

Duplicates ChEBI29519

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29519.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29519.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29519.sdf

Formula	C₂₀H₃₄O
MW	290.49
InChIKey	ODCPNBCPLWJVQI-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	1
Unbranched_Chain	1
Chiral_Centers	6
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	5.93
logP	5.1702
PSA	20.23
MR	90.2178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.48299
PM7_Total_Energy_ev	-3212.27157
PM7_Electronic_Energy_ev	-30185.08476
PM7_Dipole_Debye	1.87758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	3.066
PM7_COSMO_Area_square_ang	304.28
PM7_COSMO_Volue_cubic_ang	394.35
PM7_Electron_Affinity_ev	-3.066
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	13.019
PM7_Global_Hardness_ev	6.5095
PM7_Global_Softness_ev	0.1536216299254935
PM7_Chemical_Potential_ev	-3.4435
PM7_Electronigativity_ev	3.4435
PM7_Back_Donation_Energy_ev	-1.627375
PM7_Electrophilicity_ev	0.9107990052999463
OPENEYE_Name	(1~{S},2~{S},7~{S},10~{S},12~{R},13~{R})-2,6,6,13-tetramethyltetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecan-13-ol
SMILES	C1CC2(C(CCC3C24CCC(C(C3)C4)(C)O)C(C1)(C)C)C
Canonical_SMILES	C[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CCCC1(C)C
InChI	1/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3
InChI_3D	1S/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18-,19+,20-/m0/s1
AuxInfo	1/0/N:18,19,17,20,1,2,3,6,5,7,4,8,9,10,12,11,15,14,16,13,21/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s4;;;s2s8;s3;s8s9;s4s9s10;s5s11s13;s6s11;s7s12;s14;s15;s15;s16;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:.8085,.632,0;-2.186,2.786,0;-2.0412,1.7734,0;.5688,3.0339,0;.667,1.6506,0;;1.0694,3.9067,0;-1.3723,4.4168,0;.1656,3.8496,0;-1.3872,3.4169,0;-1.0922,1.397,0;-.4361,4.78,0;-.4361,3.0385,0;-.2837,2.0291,0;-.9499,.3865,0;.5718,4.78,0;-.1418,1.0392,0;-1.3164,-1.3247,0;-2.6988,.4487,0;.2712,6.504,0;2.2185,5.3723,0;1.2842,.786,0;1.0431,.1904,0;-2.661,2.6299,0;-2.4226,3.2265,0;-2.1427,1.2838,0;-2.541,1.789,0;1.0387,2.8631,0;.4809,2.5417,0;.7696,2.14,0;1.1667,1.6335,0;.3714,-.3348,0;-.2656,-.4236,0;1.4533,4.227,0;1.4524,3.5853,0;-1.8691,4.3602,0;-1.492,4.9023,0;.5501,4.1692,0;.5288,3.506,0;-1.8355,3.6382,0;-1.1634,1.8919,0;-.5281,5.2715,0;.3531,1.1101,0;-.6368,.9683,0;-.0709,.5443,0;-1.8053,-1.22,0;-.8275,-1.4294,0;-1.4211,-1.8136,0;-2.7166,-.051,0;-2.681,.9484,0;-3.1985,.4665,0;-.2214,6.4181,0;.7638,6.5899,0;.1853,6.9966,0;2.3072,5.8644,0;
Duplicates	ChEBI29519
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29519.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29519.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29519.sdf