CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186011 (100588)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey HMKFWGVTZPRBQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

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 2.78

logP 2.891

PSA 60.69

MR 91.7694

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.57292

PM7_Total_Energy_ev -3774.68446

PM7_Electronic_Energy_ev -33885.79131

PM7_Dipole_Debye 4.86021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev 1.155

PM7_COSMO_Area_square_ang 319.02

PM7_COSMO_Volue_cubic_ang 410.46

PM7_Electron_Affinity_ev -1.155

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 10.666

PM7_Global_Hardness_ev 5.333

PM7_Global_Softness_ev 0.18751171948246764

PM7_Chemical_Potential_ev -4.178

PM7_Electronigativity_ev 4.178

PM7_Back_Donation_Energy_ev -1.33325

PM7_Electrophilicity_ev 1.6365726607912994

OPENEYE_Name (1~{R},4~{S},5~{R},6~{R},9~{S},10~{S},13~{R})-5,13-bis(hydroxymethyl)-5,9-dimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-en-6-ol

SMILES C1=CC2(CCC3C1(C2)CCC4C3(CCC(C4(C)CO)O)C)CO

Canonical_SMILES OC[C@@]12CC[C@@H]3[C@](C2)(C=C1)CC[C@H]1[C@@]3(C)CC[C@H]([C@@]1(C)CO)O

InChI 1/C20H32O3/c1-17-6-5-16(23)18(2,12-21)14(17)4-8-20-10-9-19(11-20,13-22)7-3-15(17)20/h9-10,14-16,21-23H,3-8,11-13H2,1-2H3

InChI_3D 1S/C20H32O3/c1-17-6-5-16(23)18(2,12-21)14(17)4-8-20-10-9-19(11-20,13-22)7-3-15(17)20/h9-10,14-16,21-23H,3-8,11-13H2,1-2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1

AuxInfo 1/0/N:17,18,4,3,5,8,7,6,2,1,9,20,19,11,10,12,15,16,14,13,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s5;;s4;s3;s5;s1s6s9s10;s2s7s9;s8s10s11;s11s12;s15;s16;s14;s16;s12;s19;s20;s1;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;s20;s20;s21;s22;s23;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;-2.531,.8878,0;-1.0199,3.5012,0;.511,.8811,0;-3.0338,1.7642,0;-1.5199,4.3728,0;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;;-2.531,2.6351,0;-2.5255,4.3728,0;-1.0115,1.7642,0;-1.0179,.0049,0;-.5112,.8983,0;-1.9586,-.3343,0;-2.8436,6.0936,0;-.7207,-1.7197,0;1.6427,-.6033,0;-3.0254,7.077,0;-.5509,-2.7052,0;-3.889,2.725,0;-3.8814,4.2956,0;-2.4461,.3951,0;-3.0014,.7184,0;-.6363,3.8219,0;-.6372,3.1795,0;.8951,1.2012,0;.8932,.5587,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.7712,1.317,0;-.0887,-.4921,0;-.0783,1.1485,0;-.9441,.6482,0;-.2611,.4654,0;-1.789,-.8047,0;-2.1282,.136,0;-2.429,-.5039,0;-3.3353,6.0028,0;-2.3519,6.1845,0;-.228,-1.6348,0;-1.2135,-1.8046,0;1.7281,-1.096,0;-3.4966,7.2441,0;-.0817,-2.878,0;

Duplicates ChEBI186011

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186011.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186011.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186011.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	HMKFWGVTZPRBQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
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	2.78
logP	2.891
PSA	60.69
MR	91.7694
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.57292
PM7_Total_Energy_ev	-3774.68446
PM7_Electronic_Energy_ev	-33885.79131
PM7_Dipole_Debye	4.86021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	1.155
PM7_COSMO_Area_square_ang	319.02
PM7_COSMO_Volue_cubic_ang	410.46
PM7_Electron_Affinity_ev	-1.155
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	10.666
PM7_Global_Hardness_ev	5.333
PM7_Global_Softness_ev	0.18751171948246764
PM7_Chemical_Potential_ev	-4.178
PM7_Electronigativity_ev	4.178
PM7_Back_Donation_Energy_ev	-1.33325
PM7_Electrophilicity_ev	1.6365726607912994
OPENEYE_Name	(1~{R},4~{S},5~{R},6~{R},9~{S},10~{S},13~{R})-5,13-bis(hydroxymethyl)-5,9-dimethyl-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-en-6-ol
SMILES	C1=CC2(CCC3C1(C2)CCC4C3(CCC(C4(C)CO)O)C)CO
Canonical_SMILES	OC[C@@]12CC[C@@H]3[C@](C2)(C=C1)CC[C@H]1[C@@]3(C)CC[C@H]([C@@]1(C)CO)O
InChI	1/C20H32O3/c1-17-6-5-16(23)18(2,12-21)14(17)4-8-20-10-9-19(11-20,13-22)7-3-15(17)20/h9-10,14-16,21-23H,3-8,11-13H2,1-2H3
InChI_3D	1S/C20H32O3/c1-17-6-5-16(23)18(2,12-21)14(17)4-8-20-10-9-19(11-20,13-22)7-3-15(17)20/h9-10,14-16,21-23H,3-8,11-13H2,1-2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1
AuxInfo	1/0/N:17,18,4,3,5,8,7,6,2,1,9,20,19,11,10,12,15,16,14,13,23,22,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s5;;s4;s3;s5;s1s6s9s10;s2s7s9;s8s10s11;s11s12;s15;s16;s14;s16;s12;s19;s20;s1;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;s20;s20;s21;s22;s23;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;-2.531,.8878,0;-1.0199,3.5012,0;.511,.8811,0;-3.0338,1.7642,0;-1.5199,4.3728,0;.0042,1.767,0;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;;-2.531,2.6351,0;-2.5255,4.3728,0;-1.0115,1.7642,0;-1.0179,.0049,0;-.5112,.8983,0;-1.9586,-.3343,0;-2.8436,6.0936,0;-.7207,-1.7197,0;1.6427,-.6033,0;-3.0254,7.077,0;-.5509,-2.7052,0;-3.889,2.725,0;-3.8814,4.2956,0;-2.4461,.3951,0;-3.0014,.7184,0;-.6363,3.8219,0;-.6372,3.1795,0;.8951,1.2012,0;.8932,.5587,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.7712,1.317,0;-.0887,-.4921,0;-.0783,1.1485,0;-.9441,.6482,0;-.2611,.4654,0;-1.789,-.8047,0;-2.1282,.136,0;-2.429,-.5039,0;-3.3353,6.0028,0;-2.3519,6.1845,0;-.228,-1.6348,0;-1.2135,-1.8046,0;1.7281,-1.096,0;-3.4966,7.2441,0;-.0817,-2.878,0;
Duplicates	ChEBI186011
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186011.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186011.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186011.sdf