CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01410 (1581)

Formula C₃₂H₄₄O₇

MW 540.7

InChIKey LUKZNWIVRBCLON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.57

logP 4.7039

PSA 99.13

MR 146.841

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.33103

PM7_Total_Energy_ev -6592.45756

PM7_Electronic_Energy_ev -72006.53303

PM7_Dipole_Debye 4.74657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.818

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 515.78

PM7_COSMO_Volue_cubic_ang 669.06

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.818

PM7_Energy_Gap_ev 9.343

PM7_Global_Hardness_ev 4.6715

PM7_Global_Softness_ev 0.21406400513753612

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.167875

PM7_Electrophilicity_ev 2.834899095579578

OPENEYE_Name [2-[(1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxo-ethyl] 2-methylpropanoate

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC5C4(OC(O5)C6CCCCC6)C(=O)COC(=O)C(C)C)C)O)C

Canonical_SMILES O=C(C(C)C)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C1CCCCC1

InChI 1/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3

InChI_3D 1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1

AuxInfo 1/0/N:29,30,27,28,10,11,12,13,14,8,9,1,3,2,15,16,31,32,18,4,5,17,19,22,6,21,20,7,23,24,26,25,33,38,34,35,39,36,37/E:(1,2)(6,7)(8,9)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;s10;s11;s12;;;s9;s13s14;s15s17;s17;s15;s16s20;s18;s3s4s20;s6s21;s16s19s25;s24;s26;;;s6;s7s29s30;d5;d6;d7;s21s23;s23s25;s22;s7s31;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s38;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;4.496,6.8866,0;2.6038,-.4989,0;3.4748,.0023,0;8.8109,6.2874,0;8.9509,5.2972,0;7.8855,6.6665,0;8.1576,4.6799,0;7.0921,6.0493,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;7.2241,5.0528,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;2.5967,2.5197,0;6.8602,3.3411,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;.8686,.5076,0;4.4476,3.5148,0;3.9871,8.2061,0;5.8155,7.3955,0;4.6797,5.1643,0;4.9013,7.8008,0;-.8653,-.5013,0;3.2801,4.1441,0;3.5016,6.7805,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;8.9163,6.7761,0;9.3105,6.2694,0;9.4265,5.4516,0;9.1852,4.8555,0;7.5149,7.0022,0;8.1521,7.0895,0;8.5291,4.3453,0;7.8934,4.2554,0;6.6157,5.8976,0;6.8592,6.4917,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;6.7245,5.0723,0;3.9145,1.7581,0;3.0337,1.7633,0;6.194,1.6149,0;2.1045,2.4318,0;7.3575,3.2888,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;3.7844,7.749,0;4.1897,8.6632,0;3.53,8.4087,0;6.0181,7.8526,0;5.6128,6.9384,0;6.2726,7.1929,0;4.2227,5.367,0;5.1368,4.9617,0;5.1039,8.2579,0;1.5058,4.251,0;

Duplicates DB01410

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01410.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01410.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01410.sdf

Formula	C₃₂H₄₄O₇
MW	540.7
InChIKey	LUKZNWIVRBCLON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.57
logP	4.7039
PSA	99.13
MR	146.841
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.33103
PM7_Total_Energy_ev	-6592.45756
PM7_Electronic_Energy_ev	-72006.53303
PM7_Dipole_Debye	4.74657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.818
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	515.78
PM7_COSMO_Volue_cubic_ang	669.06
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.818
PM7_Energy_Gap_ev	9.343
PM7_Global_Hardness_ev	4.6715
PM7_Global_Softness_ev	0.21406400513753612
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.167875
PM7_Electrophilicity_ev	2.834899095579578
OPENEYE_Name	[2-[(1~{S},2~{S},4~{R},6~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxo-ethyl] 2-methylpropanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC5C4(OC(O5)C6CCCCC6)C(=O)COC(=O)C(C)C)C)O)C
Canonical_SMILES	O=C(C(C)C)OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C1CCCCC1
InChI	1/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3
InChI_3D	1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1
AuxInfo	1/0/N:29,30,27,28,10,11,12,13,14,8,9,1,3,2,15,16,31,32,18,4,5,17,19,22,6,21,20,7,23,24,26,25,33,38,34,35,39,36,37/E:(1,2)(6,7)(8,9)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;s10;s11;s12;;;s9;s13s14;s15s17;s17;s15;s16s20;s18;s3s4s20;s6s21;s16s19s25;s24;s26;;;s6;s7s29s30;d5;d6;d7;s21s23;s23s25;s22;s7s31;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s38;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;4.496,6.8866,0;2.6038,-.4989,0;3.4748,.0023,0;8.8109,6.2874,0;8.9509,5.2972,0;7.8855,6.6665,0;8.1576,4.6799,0;7.0921,6.0493,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;7.2241,5.0528,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;2.5967,2.5197,0;6.8602,3.3411,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;.8686,.5076,0;4.4476,3.5148,0;3.9871,8.2061,0;5.8155,7.3955,0;4.6797,5.1643,0;4.9013,7.8008,0;-.8653,-.5013,0;3.2801,4.1441,0;3.5016,6.7805,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;8.9163,6.7761,0;9.3105,6.2694,0;9.4265,5.4516,0;9.1852,4.8555,0;7.5149,7.0022,0;8.1521,7.0895,0;8.5291,4.3453,0;7.8934,4.2554,0;6.6157,5.8976,0;6.8592,6.4917,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;6.7245,5.0723,0;3.9145,1.7581,0;3.0337,1.7633,0;6.194,1.6149,0;2.1045,2.4318,0;7.3575,3.2888,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;3.7844,7.749,0;4.1897,8.6632,0;3.53,8.4087,0;6.0181,7.8526,0;5.6128,6.9384,0;6.2726,7.1929,0;4.2227,5.367,0;5.1368,4.9617,0;5.1039,8.2579,0;1.5058,4.251,0;
Duplicates	DB01410
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01410.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01410.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01410.sdf