CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187199_t1 (2529094)

Formula C₂₁H₂₆O₄

MW 342.43

InChIKey OSRHFDKFTYBQKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.6301

PSA 59.67

MR 97.885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.86129

PM7_Total_Energy_ev -4111.5404

PM7_Electronic_Energy_ev -34753.94949

PM7_Dipole_Debye 1.56003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 342.53

PM7_COSMO_Volue_cubic_ang 416.06

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.297

PM7_Electronigativity_ev 4.297

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.2112825149700597

OPENEYE_Name methyl (4~{R},4~{a}~{R},11~{b}~{S})-9-hydroxy-4,7,11~{b}-trimethyl-1,2,3,4~{a},5,6-hexahydronaphtho[2,1-f]benzofuran-4-carboxylate

SMILES c1c2c(c(c3c1oc(c3)O)C)CCC4C2(CCCC4(C(=O)OC)C)C

Canonical_SMILES COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc2c(c1C)cc(o2)O)C

InChI 1/C21H26O4/c1-12-13-6-7-17-20(2,8-5-9-21(17,3)19(23)24-4)15(13)11-16-14(12)10-18(22)25-16/h10-11,17,22H,5-9H2,1-4H3

InChI_3D 1S/C21H26O4/c1-12-13-6-7-17-20(2,8-5-9-21(17,3)19(23)24-4)15(13)11-16-14(12)10-18(22)25-16/h10-11,17,22H,5-9H2,1-4H3/t17-,20-,21-/m1/s1

AuxInfo 1/0/N:18,19,20,21,12,10,11,13,14,9,1,5,3,4,2,6,15,7,8,16,17,22,23,25,24/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;;s4d7;s3;s10;;s12;s12;s11;s2s13s15;s8s14s15;s5;s16;s17;;s7;d8;s6s7;s8s21;s1;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:-3.4783,-1.0176,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-4.3494,-2.5307,0;-3.4773,-3.0351,0;-4.3474,-1.5209,0;-6.0942,-1.5209,0;1.7267,-.6928,0;-6.0942,-2.5329,0;-1.7309,-3.0359,0;-.8538,-2.5294,0;-.8784,.4971,0;-1.7411,-.0116,0;;-.8614,-1.5111,0;-1.734,-1.0116,0;.0048,-1.0051,0;-3.477,-4.0351,0;-.8707,-.5069,0;.6115,-2.6466,0;3.0481,.427,0;-6.9623,-1.0246,0;2.3732,-1.4557,0;-5.226,-1.0098,0;2.0641,.2485,0;-3.4795,-.5176,0;-6.4475,-2.8867,0;-1.4094,-3.4189,0;-2.0522,-3.419,0;-.3618,-2.4401,0;-.6816,-2.9988,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;.1676,.4711,0;.4929,-.0838,0;-1.293,-1.7635,0;-2.977,-4.0349,0;-3.977,-4.0353,0;-3.4768,-4.5351,0;-.6184,-.9386,0;-.439,-.2546,0;-1.123,-.0753,0;1.0805,-2.4732,0;.1425,-2.8199,0;.7849,-3.1155,0;2.9589,.919,0;3.1373,-.065,0;3.5401,.5162,0;-7.3943,-1.2764,0;

Duplicates CHEMBL5187199_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187199_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187199_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187199_t1.sdf

Formula	C₂₁H₂₆O₄
MW	342.43
InChIKey	OSRHFDKFTYBQKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.6301
PSA	59.67
MR	97.885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.86129
PM7_Total_Energy_ev	-4111.5404
PM7_Electronic_Energy_ev	-34753.94949
PM7_Dipole_Debye	1.56003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	342.53
PM7_COSMO_Volue_cubic_ang	416.06
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.297
PM7_Electronigativity_ev	4.297
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.2112825149700597
OPENEYE_Name	methyl (4~{R},4~{a}~{R},11~{b}~{S})-9-hydroxy-4,7,11~{b}-trimethyl-1,2,3,4~{a},5,6-hexahydronaphtho[2,1-f]benzofuran-4-carboxylate
SMILES	c1c2c(c(c3c1oc(c3)O)C)CCC4C2(CCCC4(C(=O)OC)C)C
Canonical_SMILES	COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc2c(c1C)cc(o2)O)C
InChI	1/C21H26O4/c1-12-13-6-7-17-20(2,8-5-9-21(17,3)19(23)24-4)15(13)11-16-14(12)10-18(22)25-16/h10-11,17,22H,5-9H2,1-4H3
InChI_3D	1S/C21H26O4/c1-12-13-6-7-17-20(2,8-5-9-21(17,3)19(23)24-4)15(13)11-16-14(12)10-18(22)25-16/h10-11,17,22H,5-9H2,1-4H3/t17-,20-,21-/m1/s1
AuxInfo	1/0/N:18,19,20,21,12,10,11,13,14,9,1,5,3,4,2,6,15,7,8,16,17,22,23,25,24/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;;s4d7;s3;s10;;s12;s12;s11;s2s13s15;s8s14s15;s5;s16;s17;;s7;d8;s6s7;s8s21;s1;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:-3.4783,-1.0176,0;-2.6056,-1.5175,0;-2.6065,-2.5307,0;-4.3494,-2.5307,0;-3.4773,-3.0351,0;-4.3474,-1.5209,0;-6.0942,-1.5209,0;1.7267,-.6928,0;-6.0942,-2.5329,0;-1.7309,-3.0359,0;-.8538,-2.5294,0;-.8784,.4971,0;-1.7411,-.0116,0;;-.8614,-1.5111,0;-1.734,-1.0116,0;.0048,-1.0051,0;-3.477,-4.0351,0;-.8707,-.5069,0;.6115,-2.6466,0;3.0481,.427,0;-6.9623,-1.0246,0;2.3732,-1.4557,0;-5.226,-1.0098,0;2.0641,.2485,0;-3.4795,-.5176,0;-6.4475,-2.8867,0;-1.4094,-3.4189,0;-2.0522,-3.419,0;-.3618,-2.4401,0;-.6816,-2.9988,0;-1.2032,.8772,0;-.5604,.8829,0;-2.2328,-.1023,0;-1.9161,.4568,0;.1676,.4711,0;.4929,-.0838,0;-1.293,-1.7635,0;-2.977,-4.0349,0;-3.977,-4.0353,0;-3.4768,-4.5351,0;-.6184,-.9386,0;-.439,-.2546,0;-1.123,-.0753,0;1.0805,-2.4732,0;.1425,-2.8199,0;.7849,-3.1155,0;2.9589,.919,0;3.1373,-.065,0;3.5401,.5162,0;-7.3943,-1.2764,0;
Duplicates	CHEMBL5187199_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187199_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187199_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187199_t1.sdf