CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2766 (817)

Formula C₂₀H₃₄O₄

MW 338.49

InChIKey NOFOAYPPHIUXJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.0858

PSA 80.92

MR 93.7032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.98739

PM7_Total_Energy_ev -4097.55906

PM7_Electronic_Energy_ev -37795.96599

PM7_Dipole_Debye 2.78709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.971

PM7_LUMO_Energy_ev 2.408

PM7_COSMO_Area_square_ang 327.1

PM7_COSMO_Volue_cubic_ang 426.82

PM7_Electron_Affinity_ev -2.408

PM7_Ionization_Energy_ev 9.971

PM7_Energy_Gap_ev 12.379

PM7_Global_Hardness_ev 6.1895

PM7_Global_Softness_ev 0.16156393892883109

PM7_Chemical_Potential_ev -3.7815

PM7_Electronigativity_ev 3.7815

PM7_Back_Donation_Energy_ev -1.547375

PM7_Electrophilicity_ev 1.1551613417885127

OPENEYE_Name (1~{S},2~{S},5~{R},6~{R},7~{R},10~{S},12~{R},13~{R})-6,13-bis(hydroxymethyl)-2,6-dimethyl-tetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecane-5,13-diol

SMILES C1CC2C(CCC(C2(C)CO)O)(C34C1CC(C3)C(CC4)(CO)O)C

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

InChI 1/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3

InChI_3D 1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:18,17,1,2,3,5,4,6,7,8,19,20,9,11,10,12,15,14,13,16,23,24,21,22/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s7;s2;s7s8;s3;s4s8s9;s5s10s13;s10s12;s6s11;s14;s15;s15;s16;s12;s16;s19;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;/rC:-2.186,2.786,0;-2.0412,1.7734,0;.8085,.632,0;.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;1.2997,-1.1718,0;2.2185,5.3723,0;-3.6982,.4842,0;.0994,7.4891,0;-2.661,2.6299,0;-2.4226,3.2265,0;-2.1427,1.2838,0;-2.541,1.789,0;1.2842,.786,0;1.0431,.1904,0;1.0387,2.8631,0;.4809,2.5417,0;.7696,2.14,0;1.1667,1.6335,0;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;-.2656,-.4236,0;.3531,1.1101,0;-.6368,.9683,0;-.0709,.5443,0;-.8275,-1.4294,0;-1.8053,-1.22,0;-1.4211,-1.8136,0;-2.7166,-.051,0;-2.681,.9484,0;-.2214,6.4181,0;.7638,6.5899,0;1.1955,-1.6608,0;2.3072,5.8644,0;-3.9634,.0604,0;-.3701,7.661,0;

Duplicates ChEBI2766;ChEBI182955_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2766.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2766.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2766.sdf

Formula	C₂₀H₃₄O₄
MW	338.49
InChIKey	NOFOAYPPHIUXJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.0858
PSA	80.92
MR	93.7032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.98739
PM7_Total_Energy_ev	-4097.55906
PM7_Electronic_Energy_ev	-37795.96599
PM7_Dipole_Debye	2.78709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.971
PM7_LUMO_Energy_ev	2.408
PM7_COSMO_Area_square_ang	327.1
PM7_COSMO_Volue_cubic_ang	426.82
PM7_Electron_Affinity_ev	-2.408
PM7_Ionization_Energy_ev	9.971
PM7_Energy_Gap_ev	12.379
PM7_Global_Hardness_ev	6.1895
PM7_Global_Softness_ev	0.16156393892883109
PM7_Chemical_Potential_ev	-3.7815
PM7_Electronigativity_ev	3.7815
PM7_Back_Donation_Energy_ev	-1.547375
PM7_Electrophilicity_ev	1.1551613417885127
OPENEYE_Name	(1~{S},2~{S},5~{R},6~{R},7~{R},10~{S},12~{R},13~{R})-6,13-bis(hydroxymethyl)-2,6-dimethyl-tetracyclo[10.3.1.0^{1,10}.0^{2,7}]hexadecane-5,13-diol
SMILES	C1CC2C(CCC(C2(C)CO)O)(C34C1CC(C3)C(CC4)(CO)O)C
Canonical_SMILES	OC[C@@]1(O)CC[C@]23C[C@H]1C[C@@H]2CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)CO)O
InChI	1/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3
InChI_3D	1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:18,17,1,2,3,5,4,6,7,8,19,20,9,11,10,12,15,14,13,16,23,24,21,22/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;;s1s7;s2;s7s8;s3;s4s8s9;s5s10s13;s10s12;s6s11;s14;s15;s15;s16;s12;s16;s19;s20;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;/rC:-2.186,2.786,0;-2.0412,1.7734,0;.8085,.632,0;.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;1.2997,-1.1718,0;2.2185,5.3723,0;-3.6982,.4842,0;.0994,7.4891,0;-2.661,2.6299,0;-2.4226,3.2265,0;-2.1427,1.2838,0;-2.541,1.789,0;1.2842,.786,0;1.0431,.1904,0;1.0387,2.8631,0;.4809,2.5417,0;.7696,2.14,0;1.1667,1.6335,0;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;-.2656,-.4236,0;.3531,1.1101,0;-.6368,.9683,0;-.0709,.5443,0;-.8275,-1.4294,0;-1.8053,-1.22,0;-1.4211,-1.8136,0;-2.7166,-.051,0;-2.681,.9484,0;-.2214,6.4181,0;.7638,6.5899,0;1.1955,-1.6608,0;2.3072,5.8644,0;-3.9634,.0604,0;-.3701,7.661,0;
Duplicates	ChEBI2766;ChEBI182955_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2766.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2766.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2766.sdf