CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04839 (5179)

Formula C₂₄H₂₉ClO₄

MW 416.94

InChIKey UWFYSQMTEOIJJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.6076

PSA 60.44

MR 111.963

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.50868

PM7_Total_Energy_ev -4787.23021

PM7_Electronic_Energy_ev -44562.72175

PM7_Dipole_Debye 4.01758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 386.32

PM7_COSMO_Volue_cubic_ang 500.14

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -5.3525

PM7_Electronigativity_ev 5.3525

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 3.278322033413434

OPENEYE_Name [(1~{S},2~{S},3~{S},5~{R},11~{R},12~{S},15~{R},16~{S})-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadeca-7,9-dienyl] acetate

SMILES C1=C2C(=CC3C(C2(C4CC4C1=O)C)CCC5(C3CCC5(C(=O)C)OC(=O)C)C)Cl

Canonical_SMILES CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C

InChI 1/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3

InChI_3D 1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1

AuxInfo 1/0/N:21,22,24,23,9,8,11,10,12,2,1,6,7,13,14,16,15,17,3,4,5,20,18,19,29,26,27,25,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;;;;s8;s9;;s2;s5s12;s9s13;s8s13;s12s14;s3s15s17;s6s10;s11s16s19;s6;s7;s18;s20;d5;d6;d7;s7s19;s4;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-2,-1.7321,0;-.5,-.866,0;-1.5,-.866,0;1,0,0;-3.0441,-6.5888,0;-.8579,-7.0964,0;-2.9781,-3.672,0;0,-3.4641,0;-3.0827,-4.6665,0;-.5,-4.3301,0;2,-1.732,0;-1.5,-2.5981,0;1.5,-.866,0;-.5,-2.5981,0;-2,-3.4641,0;1,-1.732,0;0,-1.7321,0;-2.1691,-5.0733,0;-1.5,-4.3301,0;-4.0441,-6.5888,0;-.0489,-7.6842,0;.875,-3.2476,0;-1.0933,-5.2437,0;1.5,.866,0;-2.5441,-7.4548,0;-1.7714,-7.5032,0;-.7534,-6.1019,0;-2,0,0;-.25,.433,0;-2.5,-1.7321,0;-3.4781,-3.672,0;-3.0304,-3.1748,0;.383,-3.1427,0;.383,-3.7855,0;-3.2372,-5.1421,0;-3.5717,-4.5626,0;-.0302,-4.5011,0;-.5868,-4.8225,0;2.4698,-1.561,0;2.0868,-2.2245,0;-1.25,-3.0311,0;1.933,-.616,0;-.75,-2.1651,0;-2.2939,-3.0596,0;.75,-1.299,0;-4.0441,-6.0888,0;-4.0441,-7.0888,0;-4.5441,-6.5888,0;.245,-7.2797,0;.3556,-7.9781,0;-.3428,-8.0887,0;.442,-3.4976,0;1.308,-2.9976,0;1.125,-3.6806,0;-1.55,-5.447,0;-.6365,-5.0403,0;-.8899,-5.7004,0;

Duplicates DB04839

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04839.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04839.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04839.sdf

Formula	C₂₄H₂₉ClO₄
MW	416.94
InChIKey	UWFYSQMTEOIJJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.6076
PSA	60.44
MR	111.963
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.50868
PM7_Total_Energy_ev	-4787.23021
PM7_Electronic_Energy_ev	-44562.72175
PM7_Dipole_Debye	4.01758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	386.32
PM7_COSMO_Volue_cubic_ang	500.14
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-5.3525
PM7_Electronigativity_ev	5.3525
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	3.278322033413434
OPENEYE_Name	[(1~{S},2~{S},3~{S},5~{R},11~{R},12~{S},15~{R},16~{S})-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadeca-7,9-dienyl] acetate
SMILES	C1=C2C(=CC3C(C2(C4CC4C1=O)C)CCC5(C3CCC5(C(=O)C)OC(=O)C)C)Cl
Canonical_SMILES	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C
InChI	1/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3
InChI_3D	1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
AuxInfo	1/0/N:21,22,24,23,9,8,11,10,12,2,1,6,7,13,14,16,15,17,3,4,5,20,18,19,29,26,27,25,28/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;;;;s8;s9;;s2;s5s12;s9s13;s8s13;s12s14;s3s15s17;s6s10;s11s16s19;s6;s7;s18;s20;d5;d6;d7;s7s19;s4;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;-2,-1.7321,0;-.5,-.866,0;-1.5,-.866,0;1,0,0;-3.0441,-6.5888,0;-.8579,-7.0964,0;-2.9781,-3.672,0;0,-3.4641,0;-3.0827,-4.6665,0;-.5,-4.3301,0;2,-1.732,0;-1.5,-2.5981,0;1.5,-.866,0;-.5,-2.5981,0;-2,-3.4641,0;1,-1.732,0;0,-1.7321,0;-2.1691,-5.0733,0;-1.5,-4.3301,0;-4.0441,-6.5888,0;-.0489,-7.6842,0;.875,-3.2476,0;-1.0933,-5.2437,0;1.5,.866,0;-2.5441,-7.4548,0;-1.7714,-7.5032,0;-.7534,-6.1019,0;-2,0,0;-.25,.433,0;-2.5,-1.7321,0;-3.4781,-3.672,0;-3.0304,-3.1748,0;.383,-3.1427,0;.383,-3.7855,0;-3.2372,-5.1421,0;-3.5717,-4.5626,0;-.0302,-4.5011,0;-.5868,-4.8225,0;2.4698,-1.561,0;2.0868,-2.2245,0;-1.25,-3.0311,0;1.933,-.616,0;-.75,-2.1651,0;-2.2939,-3.0596,0;.75,-1.299,0;-4.0441,-6.0888,0;-4.0441,-7.0888,0;-4.5441,-6.5888,0;.245,-7.2797,0;.3556,-7.9781,0;-.3428,-8.0887,0;.442,-3.4976,0;1.308,-2.9976,0;1.125,-3.6806,0;-1.55,-5.447,0;-.6365,-5.0403,0;-.8899,-5.7004,0;
Duplicates	DB04839
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04839.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04839.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04839.sdf