CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190214 (2532393)

Formula C₂₄H₃₆O₆

MW 420.54

InChIKey VPMXCJQOCNSIGD-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.9034

PSA 100.9

MR 114.603

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.09923

PM7_Total_Energy_ev -5207.53782

PM7_Electronic_Energy_ev -50960.78776

PM7_Dipole_Debye 6.14708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.083

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 390.93

PM7_COSMO_Volue_cubic_ang 528.54

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 10.083

PM7_Energy_Gap_ev 9.809

PM7_Global_Hardness_ev 4.9045

PM7_Global_Softness_ev 0.20389438270975635

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -1.226125

PM7_Electrophilicity_ev 2.733903787338159

OPENEYE_Name 4-[[(1~{R},4~{a}~{S},4~{b}~{R},7~{R},10~{a}~{R})-7-hydroxy-7-isopropyl-1,4~{a}-dimethyl-9-oxo-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthren-1-yl]methoxy]-4-oxo-butanoic acid

SMILES C1=C2C(=O)CC3C(C2CCC1(C(C)C)O)(CCCC3(C)COC(=O)CCC(=O)O)C

Canonical_SMILES OC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CC(=O)C1=C[C@](CC[C@H]21)(O)C(C)C)C

InChI 1/C24H36O6/c1-15(2)24(29)11-8-17-16(13-24)18(25)12-19-22(3,9-5-10-23(17,19)4)14-30-21(28)7-6-20(26)27/h13,15,17,19,29H,5-12,14H2,1-4H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H36O6/c1-15(2)24(29)11-8-17-16(13-24)18(25)12-19-22(3,9-5-10-23(17,19)4)14-30-21(28)7-6-20(26)27/h13,15,17,19,29H,5-12,14H2,1-4H3,(H,26,27)/t17-,19-,22-,23+,24-/m0/s1

AuxInfo 1/1/N:19,20,18,17,7,21,22,8,11,10,9,6,1,23,24,2,12,3,13,4,5,16,15,14,25,26,28,27,29,30/E:(1,2)(26,27)/F:19,20,18,17,7,21,22,8,11,10,9,6,1,23,24,2,12,3,13,4,5,16,15,14,25,28,26,27,29,30/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s3;;;s8;s7;s7;s2s8;s6;s1s9;s10s12s13;s11s13;s15;s16;;;s4;s5s21;s16;s14s19s20;d3;d4;d5;s4;s14;s5s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:-4.5316,.8935,0;-3.5316,.888,0;-3.0211,1.761,0;5.0809,3.8188,0;2.2594,2.7996,0;-2.0126,1.7601,0;-.5086,-.8754,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-1.5202,-.8698,0;;-3.0336,.0142,0;-1.5126,.8788,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-2.5154,.8728,0;-.6766,1.8657,0;-7.027,-.3185,0;-7.1594,-1.7265,0;4.1404,3.479,0;3.1999,3.1393,0;1.1428,1.4754,0;-6.3892,-1.0887,0;-3.5183,2.6286,0;5.8454,3.1741,0;1.4949,3.4442,0;5.257,4.8031,0;-6.3736,1.1623,0;2.0833,1.8152,0;-4.7786,1.3282,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-3.5336,.0158,0;-1.2628,.4457,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;-7.4121,-.6374,0;-6.642,.0004,0;-7.346,.0666,0;-6.8405,-2.1116,0;-7.5445,-2.0454,0;-7.4783,-1.3414,0;4.3103,3.0088,0;3.9705,3.9493,0;3.03,3.6096,0;3.3698,2.669,0;.9729,1.9457,0;1.3127,1.0052,0;-6.0703,-1.4738,0;5.7272,4.973,0;-6.2831,1.6541,0;

Duplicates CHEMBL5190214

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190214.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190214.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190214.sdf

Formula	C₂₄H₃₆O₆
MW	420.54
InChIKey	VPMXCJQOCNSIGD-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.9034
PSA	100.9
MR	114.603
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.09923
PM7_Total_Energy_ev	-5207.53782
PM7_Electronic_Energy_ev	-50960.78776
PM7_Dipole_Debye	6.14708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.083
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	390.93
PM7_COSMO_Volue_cubic_ang	528.54
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	10.083
PM7_Energy_Gap_ev	9.809
PM7_Global_Hardness_ev	4.9045
PM7_Global_Softness_ev	0.20389438270975635
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-1.226125
PM7_Electrophilicity_ev	2.733903787338159
OPENEYE_Name	4-[[(1~{R},4~{a}~{S},4~{b}~{R},7~{R},10~{a}~{R})-7-hydroxy-7-isopropyl-1,4~{a}-dimethyl-9-oxo-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthren-1-yl]methoxy]-4-oxo-butanoic acid
SMILES	C1=C2C(=O)CC3C(C2CCC1(C(C)C)O)(CCCC3(C)COC(=O)CCC(=O)O)C
Canonical_SMILES	OC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CC(=O)C1=C[C@](CC[C@H]21)(O)C(C)C)C
InChI	1/C24H36O6/c1-15(2)24(29)11-8-17-16(13-24)18(25)12-19-22(3,9-5-10-23(17,19)4)14-30-21(28)7-6-20(26)27/h13,15,17,19,29H,5-12,14H2,1-4H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H36O6/c1-15(2)24(29)11-8-17-16(13-24)18(25)12-19-22(3,9-5-10-23(17,19)4)14-30-21(28)7-6-20(26)27/h13,15,17,19,29H,5-12,14H2,1-4H3,(H,26,27)/t17-,19-,22-,23+,24-/m0/s1
AuxInfo	1/1/N:19,20,18,17,7,21,22,8,11,10,9,6,1,23,24,2,12,3,13,4,5,16,15,14,25,26,28,27,29,30/E:(1,2)(26,27)/F:19,20,18,17,7,21,22,8,11,10,9,6,1,23,24,2,12,3,13,4,5,16,15,14,25,28,26,27,29,30/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s3;;;s8;s7;s7;s2s8;s6;s1s9;s10s12s13;s11s13;s15;s16;;;s4;s5s21;s16;s14s19s20;d3;d4;d5;s4;s14;s5s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:-4.5316,.8935,0;-3.5316,.888,0;-3.0211,1.761,0;5.0809,3.8188,0;2.2594,2.7996,0;-2.0126,1.7601,0;-.5086,-.8754,0;-3.5356,-.8539,0;-4.5433,-.8462,0;-1.5202,-.8698,0;;-3.0336,.0142,0;-1.5126,.8788,0;-5.0414,.0275,0;-2.0212,.0035,0;-.5031,.8809,0;-2.5154,.8728,0;-.6766,1.8657,0;-7.027,-.3185,0;-7.1594,-1.7265,0;4.1404,3.479,0;3.1999,3.1393,0;1.1428,1.4754,0;-6.3892,-1.0887,0;-3.5183,2.6286,0;5.8454,3.1741,0;1.4949,3.4442,0;5.257,4.8031,0;-6.3736,1.1623,0;2.0833,1.8152,0;-4.7786,1.3282,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-3.5336,.0158,0;-1.2628,.4457,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-1.169,1.779,0;-.1842,1.9525,0;-.7633,2.3582,0;-7.4121,-.6374,0;-6.642,.0004,0;-7.346,.0666,0;-6.8405,-2.1116,0;-7.5445,-2.0454,0;-7.4783,-1.3414,0;4.3103,3.0088,0;3.9705,3.9493,0;3.03,3.6096,0;3.3698,2.669,0;.9729,1.9457,0;1.3127,1.0052,0;-6.0703,-1.4738,0;5.7272,4.973,0;-6.2831,1.6541,0;
Duplicates	CHEMBL5190214
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190214.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190214.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190214.sdf