CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181612_s0 (97096)

Formula C₂₀H₃₄O₃

MW 322.49

InChIKey QKFYQBBBSKOMPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.4488

PSA 60.69

MR 96.0434

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.25765

PM7_Total_Energy_ev -3801.46606

PM7_Electronic_Energy_ev -33330.34674

PM7_Dipole_Debye 4.79026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev 0.569

PM7_COSMO_Area_square_ang 352.27

PM7_COSMO_Volue_cubic_ang 438.2

PM7_Electron_Affinity_ev -0.569

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 9.396

PM7_Global_Hardness_ev 4.698

PM7_Global_Softness_ev 0.21285653469561516

PM7_Chemical_Potential_ev -4.129

PM7_Electronigativity_ev 4.129

PM7_Back_Donation_Energy_ev -1.1745

PM7_Electrophilicity_ev 1.8144573222647935

OPENEYE_Name (~{Z})-2-[2-[(1~{S},4~{a}~{S},8~{a}~{R})-2-(hydroxymethyl)-5,5,8~{a}-trimethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol

SMILES C1=C(C(C2(CCCC(C2C1)(C)C)C)CCC(=CCO)CO)CO

Canonical_SMILES OC/C=C(/CC[C@@H]1C(=CC[C@@H]2[C@@]1(C)CCCC2(C)C)CO)CO

InChI 1/C20H34O3/c1-19(2)10-4-11-20(3)17(7-5-15(13-22)9-12-21)16(14-23)6-8-18(19)20/h6,9,17-18,21-23H,4-5,7-8,10-14H2,1-3H3

InChI_3D 1S/C20H34O3/c1-19(2)10-4-11-20(3)17(7-5-15(13-22)9-12-21)16(14-23)6-8-18(19)20/h6,9,17-18,21-23H,4-5,7-8,10-14H2,1-3H3/b15-9-/t17-,18+,20+/m1/s1

AuxInfo 1/0/N:14,15,13,6,18,1,20,5,3,8,7,17,19,16,4,2,9,10,12,11,22,23,21/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;s6;s6;s2;s5;s7s9s10;s8s10;s11;s12;s12;s2;s3;s4;s4;s9s18;s16;s17;s19;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:0,1.0057,0;;2.9311,-4.313,0;3.2744,-3.3738,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-.8653,-.5012,0;3.5728,-5.0799,0;2.6327,-2.6069,0;4.2594,-3.2015,0;1.9909,-1.8399,0;-1.7306,-1.0025,0;4.2145,-5.8469,0;5.2445,-3.0292,0;-.4337,1.2544,0;2.4386,-4.3992,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9563,-4.7591,0;3.1893,-5.4008,0;2.2492,-2.9277,0;3.0161,-2.286,0;4.1733,-2.709,0;4.3456,-3.694,0;2.3744,-1.5191,0;1.6075,-2.1608,0;-1.7299,-1.5025,0;4.7071,-5.7607,0;5.4161,-2.5596,0;

Duplicates ChEBI181612_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181612_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181612_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181612_s0.sdf

Formula	C₂₀H₃₄O₃
MW	322.49
InChIKey	QKFYQBBBSKOMPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.4488
PSA	60.69
MR	96.0434
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.25765
PM7_Total_Energy_ev	-3801.46606
PM7_Electronic_Energy_ev	-33330.34674
PM7_Dipole_Debye	4.79026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	0.569
PM7_COSMO_Area_square_ang	352.27
PM7_COSMO_Volue_cubic_ang	438.2
PM7_Electron_Affinity_ev	-0.569
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	9.396
PM7_Global_Hardness_ev	4.698
PM7_Global_Softness_ev	0.21285653469561516
PM7_Chemical_Potential_ev	-4.129
PM7_Electronigativity_ev	4.129
PM7_Back_Donation_Energy_ev	-1.1745
PM7_Electrophilicity_ev	1.8144573222647935
OPENEYE_Name	(~{Z})-2-[2-[(1~{S},4~{a}~{S},8~{a}~{R})-2-(hydroxymethyl)-5,5,8~{a}-trimethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
SMILES	C1=C(C(C2(CCCC(C2C1)(C)C)C)CCC(=CCO)CO)CO
Canonical_SMILES	OC/C=C(/CC[C@@H]1C(=CC[C@@H]2[C@@]1(C)CCCC2(C)C)CO)CO
InChI	1/C20H34O3/c1-19(2)10-4-11-20(3)17(7-5-15(13-22)9-12-21)16(14-23)6-8-18(19)20/h6,9,17-18,21-23H,4-5,7-8,10-14H2,1-3H3
InChI_3D	1S/C20H34O3/c1-19(2)10-4-11-20(3)17(7-5-15(13-22)9-12-21)16(14-23)6-8-18(19)20/h6,9,17-18,21-23H,4-5,7-8,10-14H2,1-3H3/b15-9-/t17-,18+,20+/m1/s1
AuxInfo	1/0/N:14,15,13,6,18,1,20,5,3,8,7,17,19,16,4,2,9,10,12,11,22,23,21/E:(1,2)/rA:57cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;s6;s6;s2;s5;s7s9s10;s8s10;s11;s12;s12;s2;s3;s4;s4;s9s18;s16;s17;s19;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:0,1.0057,0;;2.9311,-4.313,0;3.2744,-3.3738,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,-.4978,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;-.8653,-.5012,0;3.5728,-5.0799,0;2.6327,-2.6069,0;4.2594,-3.2015,0;1.9909,-1.8399,0;-1.7306,-1.0025,0;4.2145,-5.8469,0;5.2445,-3.0292,0;-.4337,1.2544,0;2.4386,-4.3992,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;3.6445,1.4777,0;3.966,.9214,0;.5468,-.8811,0;2.1697,.7573,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9563,-4.7591,0;3.1893,-5.4008,0;2.2492,-2.9277,0;3.0161,-2.286,0;4.1733,-2.709,0;4.3456,-3.694,0;2.3744,-1.5191,0;1.6075,-2.1608,0;-1.7299,-1.5025,0;4.7071,-5.7607,0;5.4161,-2.5596,0;
Duplicates	ChEBI181612_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181612_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181612_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181612_s0.sdf