CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191042 (2533313)

Formula C₂₀H₂₆O₄

MW 330.42

InChIKey FVIPYFXHHOYMLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.6964

PSA 63.6

MR 93.5005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.6876

PM7_Total_Energy_ev -3989.629

PM7_Electronic_Energy_ev -33268.76053

PM7_Dipole_Debye 2.84499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 332.54

PM7_COSMO_Volue_cubic_ang 406.07

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 2.837300427762381

OPENEYE_Name methyl (1~{R},4~{a}~{S},10~{a}~{R})-7-formyl-6-hydroxy-1,4~{a},8-trimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate

SMILES c1c2c(c(c(c1O)C=O)C)CCC3C2(CCCC3(C(=O)OC)C)C

Canonical_SMILES COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1C)C=O)O)C

InChI 1/C20H26O4/c1-12-13-6-7-17-19(2,15(13)10-16(22)14(12)11-21)8-5-9-20(17,3)18(23)24-4/h10-11,17,22H,5-9H2,1-4H3

InChI_3D 1S/C20H26O4/c1-12-13-6-7-17-19(2,15(13)10-16(22)14(12)11-21)8-5-9-20(17,3)18(23)24-4/h10-11,17,22H,5-9H2,1-4H3/t17-,19-,20-/m1/s1

AuxInfo 1/0/N:17,18,19,20,11,9,10,12,13,1,7,5,4,2,3,6,14,8,15,16,21,23,22,24/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s2d4;s1d2;s2;;s4;s9;;s11;s11;s10;s3s12s14;s8s13s14;s5;s15;s16;;d7;d8;s6;s8s20;s1;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:1.5058,-.8814,0;;2.0078,-.0133,0;1.5098,.8605,0;.5098,.866,0;.4981,-.8737,0;-1,.007,0;5.4788,1.1931,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;.0159,1.7355,0;2.526,.8453,0;4.2347,2.5769,0;7.1838,.8882,0;-1.4939,.8764,0;5.6549,2.1775,0;-.0076,-1.7364,0;6.2433,.5485,0;1.754,-1.3155,0;-1.253,-.4243,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;.4506,1.9825,0;-.4189,1.4885,0;-.2311,2.1702,0;2.0913,.5982,0;2.2789,1.28,0;2.9607,1.0924,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;7.014,1.3585,0;7.3537,.418,0;7.6541,1.0581,0;.2396,-2.1711,0;

Duplicates CHEMBL5191042

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191042.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191042.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191042.sdf

Formula	C₂₀H₂₆O₄
MW	330.42
InChIKey	FVIPYFXHHOYMLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.6964
PSA	63.6
MR	93.5005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.6876
PM7_Total_Energy_ev	-3989.629
PM7_Electronic_Energy_ev	-33268.76053
PM7_Dipole_Debye	2.84499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	332.54
PM7_COSMO_Volue_cubic_ang	406.07
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	2.837300427762381
OPENEYE_Name	methyl (1~{R},4~{a}~{S},10~{a}~{R})-7-formyl-6-hydroxy-1,4~{a},8-trimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylate
SMILES	c1c2c(c(c(c1O)C=O)C)CCC3C2(CCCC3(C(=O)OC)C)C
Canonical_SMILES	COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1C)C=O)O)C
InChI	1/C20H26O4/c1-12-13-6-7-17-19(2,15(13)10-16(22)14(12)11-21)8-5-9-20(17,3)18(23)24-4/h10-11,17,22H,5-9H2,1-4H3
InChI_3D	1S/C20H26O4/c1-12-13-6-7-17-19(2,15(13)10-16(22)14(12)11-21)8-5-9-20(17,3)18(23)24-4/h10-11,17,22H,5-9H2,1-4H3/t17-,19-,20-/m1/s1
AuxInfo	1/0/N:17,18,19,20,11,9,10,12,13,1,7,5,4,2,3,6,14,8,15,16,21,23,22,24/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;s2d4;s1d2;s2;;s4;s9;;s11;s11;s10;s3s12s14;s8s13s14;s5;s15;s16;;d7;d8;s6;s8s20;s1;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:1.5058,-.8814,0;;2.0078,-.0133,0;1.5098,.8605,0;.5098,.866,0;.4981,-.8737,0;-1,.007,0;5.4788,1.1931,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;.0159,1.7355,0;2.526,.8453,0;4.2347,2.5769,0;7.1838,.8882,0;-1.4939,.8764,0;5.6549,2.1775,0;-.0076,-1.7364,0;6.2433,.5485,0;1.754,-1.3155,0;-1.253,-.4243,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;.4506,1.9825,0;-.4189,1.4885,0;-.2311,2.1702,0;2.0913,.5982,0;2.2789,1.28,0;2.9607,1.0924,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;7.014,1.3585,0;7.3537,.418,0;7.6541,1.0581,0;.2396,-2.1711,0;
Duplicates	CHEMBL5191042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191042.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191042.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191042.sdf