CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188813 (2530808)

Formula C₂₈H₄₂O₄

MW 442.64

InChIKey SQAJVCGWBQZBLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.3

logP 5.4732

PSA 63.6

MR 127.273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.56284

PM7_Total_Energy_ev -5188.37519

PM7_Electronic_Energy_ev -55639.74325

PM7_Dipole_Debye 2.23842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.905

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 426.03

PM7_COSMO_Volue_cubic_ang 576.02

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 9.905

PM7_Energy_Gap_ev 9.808

PM7_Global_Hardness_ev 4.904

PM7_Global_Softness_ev 0.2039151712887439

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -1.226

PM7_Electrophilicity_ev 2.549959318923328

OPENEYE_Name [(1~{R},2~{S},6~{R},7~{S},9~{S},10~{S},12~{R},13~{S},18~{S})-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.0^{2,9}.0^{6,9}.0^{13,18}]icos-4-enyl] acetate

SMILES C1=C(C2C(CC23C(C1)C4(CCC5C(C4CC3OC(=O)C)(CCCC5(C)C)C)C)O)C(=O)C

Canonical_SMILES CC(=O)O[C@H]1C[C@H]2[C@@]([C@H]3[C@@]41C[C@@H]([C@H]4C(=CC3)C(=O)C)O)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C

InChI 1/C28H42O4/c1-16(29)18-8-9-21-27(6)13-10-20-25(3,4)11-7-12-26(20,5)22(27)14-23(32-17(2)30)28(21)15-19(31)24(18)28/h8,19-24,31H,7,9-15H2,1-6H3

InChI_3D 1S/C28H42O4/c1-16(29)18-8-9-21-27(6)13-10-20-25(3,4)11-7-12-26(20,5)22(27)14-23(32-17(2)30)28(21)15-19(31)24(18)28/h8,19-24,31H,7,9-15H2,1-6H3/t19-,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1

AuxInfo 1/0/N:23,24,27,28,26,25,6,1,5,7,10,8,9,11,12,3,4,2,18,15,14,16,17,13,22,21,20,19,29,30,31,32/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;;s6;s7;s6;;;s2;s5;s7;s11;s11;s12s13;s12s13s14s17;s9s14s16;s8s15s16;s10s15;s3;s4;s20;s21;s22;s22;d3;d4;s18;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:;-.5,.866,0;-2.25,.866,0;-.3181,4.1814,0;1,0,0;5.5,2.5981,0;4,0,0;4.5,2.5981,0;3,0,0;6,1.732,0;2.5,2.5981,0;1,2.7321,0;0,1.7321,0;1.5,.866,0;4.5,.866,0;3,1.732,0;1.5,2.5981,0;0,2.7321,0;1,1.7321,0;2.5,.866,0;4,1.732,0;5.5,.866,0;-2.75,1.7321,0;.4479,4.8242,0;3.5,.866,0;5,1.732,0;7.1445,.2675,0;5.1961,-.8574,0;-2.75,0,0;-1.2578,4.5234,0;-1,2.7321,0;-.1445,3.1966,0;-.25,-.433,0;1.4698,-.171,0;.9132,-.4924,0;5.4132,3.0905,0;5.9698,2.7691,0;4.4698,-.171,0;3.9132,-.4924,0;4.0302,2.7691,0;4.5868,3.0905,0;3.0868,-.4924,0;2.5302,-.171,0;6.383,2.0534,0;6.383,1.4107,0;2.4132,3.0905,0;2.9698,2.7691,0;1,3.2321,0;1.5,2.732,0;-.483,1.8615,0;1,.866,0;4.75,1.299,0;2.5,1.732,0;1.5868,3.0905,0;0,3.2321,0;-2.317,1.9821,0;-3.183,1.4821,0;-3,2.1651,0;.7693,4.4412,0;.1265,5.2072,0;.831,5.1456,0;3.5,.366,0;3.5,1.366,0;4,.866,0;5,2.232,0;5,1.232,0;5.5,1.732,0;7.3155,.7373,0;6.9735,-.2024,0;7.6143,.0965,0;5.6885,-.9442,0;4.7037,-.7706,0;5.1093,-1.3498,0;-1.25,3.1651,0;

Duplicates CHEMBL5188813;CHEMBL5196791

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188813.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188813.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188813.sdf

Formula	C₂₈H₄₂O₄
MW	442.64
InChIKey	SQAJVCGWBQZBLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.3
logP	5.4732
PSA	63.6
MR	127.273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.56284
PM7_Total_Energy_ev	-5188.37519
PM7_Electronic_Energy_ev	-55639.74325
PM7_Dipole_Debye	2.23842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.905
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	426.03
PM7_COSMO_Volue_cubic_ang	576.02
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	9.905
PM7_Energy_Gap_ev	9.808
PM7_Global_Hardness_ev	4.904
PM7_Global_Softness_ev	0.2039151712887439
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-1.226
PM7_Electrophilicity_ev	2.549959318923328
OPENEYE_Name	[(1~{R},2~{S},6~{R},7~{S},9~{S},10~{S},12~{R},13~{S},18~{S})-5-acetyl-7-hydroxy-1,13,17,17-tetramethyl-10-pentacyclo[10.8.0.0^{2,9}.0^{6,9}.0^{13,18}]icos-4-enyl] acetate
SMILES	C1=C(C2C(CC23C(C1)C4(CCC5C(C4CC3OC(=O)C)(CCCC5(C)C)C)C)O)C(=O)C
Canonical_SMILES	CC(=O)O[C@H]1C[C@H]2[C@@]([C@H]3[C@@]41C[C@@H]([C@H]4C(=CC3)C(=O)C)O)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C
InChI	1/C28H42O4/c1-16(29)18-8-9-21-27(6)13-10-20-25(3,4)11-7-12-26(20,5)22(27)14-23(32-17(2)30)28(21)15-19(31)24(18)28/h8,19-24,31H,7,9-15H2,1-6H3
InChI_3D	1S/C28H42O4/c1-16(29)18-8-9-21-27(6)13-10-20-25(3,4)11-7-12-26(20,5)22(27)14-23(32-17(2)30)28(21)15-19(31)24(18)28/h8,19-24,31H,7,9-15H2,1-6H3/t19-,20-,21-,22+,23-,24+,26-,27-,28+/m0/s1
AuxInfo	1/0/N:23,24,27,28,26,25,6,1,5,7,10,8,9,11,12,3,4,2,18,15,14,16,17,13,22,21,20,19,29,30,31,32/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1;;;s6;s7;s6;;;s2;s5;s7;s11;s11;s12s13;s12s13s14s17;s9s14s16;s8s15s16;s10s15;s3;s4;s20;s21;s22;s22;d3;d4;s18;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;/rC:;-.5,.866,0;-2.25,.866,0;-.3181,4.1814,0;1,0,0;5.5,2.5981,0;4,0,0;4.5,2.5981,0;3,0,0;6,1.732,0;2.5,2.5981,0;1,2.7321,0;0,1.7321,0;1.5,.866,0;4.5,.866,0;3,1.732,0;1.5,2.5981,0;0,2.7321,0;1,1.7321,0;2.5,.866,0;4,1.732,0;5.5,.866,0;-2.75,1.7321,0;.4479,4.8242,0;3.5,.866,0;5,1.732,0;7.1445,.2675,0;5.1961,-.8574,0;-2.75,0,0;-1.2578,4.5234,0;-1,2.7321,0;-.1445,3.1966,0;-.25,-.433,0;1.4698,-.171,0;.9132,-.4924,0;5.4132,3.0905,0;5.9698,2.7691,0;4.4698,-.171,0;3.9132,-.4924,0;4.0302,2.7691,0;4.5868,3.0905,0;3.0868,-.4924,0;2.5302,-.171,0;6.383,2.0534,0;6.383,1.4107,0;2.4132,3.0905,0;2.9698,2.7691,0;1,3.2321,0;1.5,2.732,0;-.483,1.8615,0;1,.866,0;4.75,1.299,0;2.5,1.732,0;1.5868,3.0905,0;0,3.2321,0;-2.317,1.9821,0;-3.183,1.4821,0;-3,2.1651,0;.7693,4.4412,0;.1265,5.2072,0;.831,5.1456,0;3.5,.366,0;3.5,1.366,0;4,.866,0;5,2.232,0;5,1.232,0;5.5,1.732,0;7.3155,.7373,0;6.9735,-.2024,0;7.6143,.0965,0;5.6885,-.9442,0;4.7037,-.7706,0;5.1093,-1.3498,0;-1.25,3.1651,0;
Duplicates	CHEMBL5188813;CHEMBL5196791
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188813.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188813.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188813.sdf