CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15775 (12604)

Formula C₂₉H₃₆O₄

MW 448.6

InChIKey AHBKIEXBQNRDNL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 5.7443

PSA 52.6

MR 128.089

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.43966

PM7_Total_Energy_ev -5230.09006

PM7_Electronic_Energy_ev -54718.86237

PM7_Dipole_Debye 2.91828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.775

PM7_LUMO_Energy_ev -0.025

PM7_COSMO_Area_square_ang 417.74

PM7_COSMO_Volue_cubic_ang 568.38

PM7_Electron_Affinity_ev 0.025

PM7_Ionization_Energy_ev 9.775

PM7_Energy_Gap_ev 9.75

PM7_Global_Hardness_ev 4.875

PM7_Global_Softness_ev 0.20512820512820512

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.21875

PM7_Electrophilicity_ev 2.4625641025641025

OPENEYE_Name (1~{R},2~{S},4~{R},6~{R},8~{S},9~{S},12~{S},13~{R})-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one

SMILES c1ccc(cc1)C2(OC3CC4C5CCC6=CC(=O)CCC6(C5CCC4(C3(O2)C(=O)C)C)C)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O[C@](O1)(C)c1ccccc1)C(=O)C)C)C

InChI 1/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3

InChI_3D 1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1

AuxInfo 1/0/N:26,28,29,27,1,2,3,4,5,11,13,12,15,14,16,7,17,10,6,8,9,18,19,20,21,23,25,22,24,31,30,32,33/E:(6,7)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;s9;s11;s12;;s15;;s13;s15s18;s17s18;s17;s6;s8s14s19;s10s21;s16s20s24;s10;s22;s23;s25;d9;d10;s21s22;s22s24;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:10.6,2.9475,0;10.0144,2.1369,0;10.196,3.8624,0;9.0147,2.2421,0;9.1963,3.9676,0;8.6006,3.1579,0;.8679,-.4977,0;1.7371,0,0;;7.0553,2.8357,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.8679,1.5136,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.899,2.0186,0;6.8602,3.3411,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;7.5552,1.9696,0;7.2241,5.0528,0;.8686,.5076,0;4.5252,4.2608,0;-.8653,-.5013,0;7.5554,3.7017,0;6.86,2.3306,0;5.8993,3.6533,0;11.0972,2.8952,0;10.2184,1.6804,0;10.4905,4.2664,0;8.722,1.8367,0;8.9943,4.4249,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.399,2.0171,0;7.1221,1.7197,0;7.9882,2.2196,0;7.8051,1.5366,0;6.7351,5.1568,0;7.7132,4.9489,0;7.3281,5.5419,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;

Duplicates DB15775

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15775.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15775.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15775.sdf

Formula	C₂₉H₃₆O₄
MW	448.6
InChIKey	AHBKIEXBQNRDNL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	5.7443
PSA	52.6
MR	128.089
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.43966
PM7_Total_Energy_ev	-5230.09006
PM7_Electronic_Energy_ev	-54718.86237
PM7_Dipole_Debye	2.91828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.775
PM7_LUMO_Energy_ev	-0.025
PM7_COSMO_Area_square_ang	417.74
PM7_COSMO_Volue_cubic_ang	568.38
PM7_Electron_Affinity_ev	0.025
PM7_Ionization_Energy_ev	9.775
PM7_Energy_Gap_ev	9.75
PM7_Global_Hardness_ev	4.875
PM7_Global_Softness_ev	0.20512820512820512
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.21875
PM7_Electrophilicity_ev	2.4625641025641025
OPENEYE_Name	(1~{R},2~{S},4~{R},6~{R},8~{S},9~{S},12~{S},13~{R})-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one
SMILES	c1ccc(cc1)C2(OC3CC4C5CCC6=CC(=O)CCC6(C5CCC4(C3(O2)C(=O)C)C)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O[C@](O1)(C)c1ccccc1)C(=O)C)C)C
InChI	1/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3
InChI_3D	1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1
AuxInfo	1/0/N:26,28,29,27,1,2,3,4,5,11,13,12,15,14,16,7,17,10,6,8,9,18,19,20,21,23,25,22,24,31,30,32,33/E:(6,7)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s8;s9;s11;s12;;s15;;s13;s15s18;s17s18;s17;s6;s8s14s19;s10s21;s16s20s24;s10;s22;s23;s25;d9;d10;s21s22;s22s24;s1;s2;s3;s4;s5;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:10.6,2.9475,0;10.0144,2.1369,0;10.196,3.8624,0;9.0147,2.2421,0;9.1963,3.9676,0;8.6006,3.1579,0;.8679,-.4977,0;1.7371,0,0;;7.0553,2.8357,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.8679,1.5136,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.899,2.0186,0;6.8602,3.3411,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;7.5552,1.9696,0;7.2241,5.0528,0;.8686,.5076,0;4.5252,4.2608,0;-.8653,-.5013,0;7.5554,3.7017,0;6.86,2.3306,0;5.8993,3.6533,0;11.0972,2.8952,0;10.2184,1.6804,0;10.4905,4.2664,0;8.722,1.8367,0;8.9943,4.4249,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.399,2.0171,0;7.1221,1.7197,0;7.9882,2.2196,0;7.8051,1.5366,0;6.7351,5.1568,0;7.7132,4.9489,0;7.3281,5.5419,0;1.1176,.074,0;.435,.2586,0;.6196,.9412,0;4.0279,4.3125,0;5.0225,4.2091,0;4.5769,4.7581,0;
Duplicates	DB15775
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15775.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15775.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15775.sdf