CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15835_m1 (12629)

Formula C₂₄H₃₁O₉P

MW 494.48

InChIKey DXRFZKGXFPTXQD-MWCDCANANA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 2.4437

PSA 149.4

MR 121.324

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.27384

PM7_Total_Energy_ev -6202.74404

PM7_Electronic_Energy_ev -60692.84766

PM7_Dipole_Debye 29.18116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.776

PM7_LUMO_Energy_ev 3.376

PM7_COSMO_Area_square_ang 411.5

PM7_COSMO_Volue_cubic_ang 550.13

PM7_Electron_Affinity_ev -3.376

PM7_Ionization_Energy_ev 0.776

PM7_Energy_Gap_ev 4.152

PM7_Global_Hardness_ev 2.076

PM7_Global_Softness_ev 0.4816955684007707

PM7_Chemical_Potential_ev 1.3

PM7_Electronigativity_ev -1.3

PM7_Back_Donation_Energy_ev -0.519

PM7_Electrophilicity_ev 0.40703275529865124

OPENEYE_Name [2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-11-hydroxy-6,6,9,13-tetramethyl-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] phosphate

SMILES C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC5C4(OC(O5)(C)C)C(=O)COP(=O)([O-])[O-])C)O)C

Canonical_SMILES O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)COP(=O)(O)O)C)C

InChI 1/C24H33O9P/c1-21(2)32-19-10-16-15-6-5-13-9-14(25)7-8-22(13,3)20(15)17(26)11-23(16,4)24(19,33-21)18(27)12-31-34(28,29)30/h7-9,15-17,19-20,26H,5-6,10-12H2,1-4H3,(H2,28,29,30)/p-2/fC24H31O9P/q-2

InChI_3D 1S/C24H33O9P/c1-21(2)32-19-10-16-15-6-5-13-9-14(25)7-8-22(13,3)20(15)17(26)11-23(16,4)24(19,33-21)18(27)12-31-34(28,29)30/h7-9,15-17,19-20,26H,5-6,10-12H2,1-4H3,(H2,28,29,30)/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1

AuxInfo 1/1/N:22,23,20,21,7,8,1,3,2,9,10,24,4,5,11,12,15,6,14,13,19,16,18,17,27,32,28,25,26,29,33,30,31,34/E:(1,2)(28,29,30)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s11;s9;s10s13;s3s4s13;s6s14;s10s12s17;;s16;s18;s19;s19;s6;;;d5;d6;;s14s19;s17s19;s15;s24;s25s26d29s33;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s32;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;6.8602,3.3411,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;4.6797,5.1643,0;5.8956,7.9069,0;4.5762,7.398,0;-.8653,-.5013,0;3.2801,4.1441,0;6.4045,6.5874,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;5.4903,6.9927,0;-.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;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;3.9145,1.7581,0;3.0337,1.7633,0;6.194,1.6149,0;2.1045,2.4318,0;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;6.5791,4.4232,0;7.5572,4.2153,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;5.1368,4.9617,0;4.2227,5.367,0;1.5058,4.251,0;

Duplicates DB15835_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15835_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15835_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15835_m1.sdf

Formula	C₂₄H₃₁O₉P
MW	494.48
InChIKey	DXRFZKGXFPTXQD-MWCDCANANA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	2.4437
PSA	149.4
MR	121.324
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.27384
PM7_Total_Energy_ev	-6202.74404
PM7_Electronic_Energy_ev	-60692.84766
PM7_Dipole_Debye	29.18116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.776
PM7_LUMO_Energy_ev	3.376
PM7_COSMO_Area_square_ang	411.5
PM7_COSMO_Volue_cubic_ang	550.13
PM7_Electron_Affinity_ev	-3.376
PM7_Ionization_Energy_ev	0.776
PM7_Energy_Gap_ev	4.152
PM7_Global_Hardness_ev	2.076
PM7_Global_Softness_ev	0.4816955684007707
PM7_Chemical_Potential_ev	1.3
PM7_Electronigativity_ev	-1.3
PM7_Back_Donation_Energy_ev	-0.519
PM7_Electrophilicity_ev	0.40703275529865124
OPENEYE_Name	[2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{S},13~{R})-11-hydroxy-6,6,9,13-tetramethyl-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] phosphate
SMILES	C1=CC2(C(=CC1=O)CCC3C2C(CC4(C3CC5C4(OC(O5)(C)C)C(=O)COP(=O)([O-])[O-])C)O)C
Canonical_SMILES	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)COP(=O)(O)O)C)C
InChI	1/C24H33O9P/c1-21(2)32-19-10-16-15-6-5-13-9-14(25)7-8-22(13,3)20(15)17(26)11-23(16,4)24(19,33-21)18(27)12-31-34(28,29)30/h7-9,15-17,19-20,26H,5-6,10-12H2,1-4H3,(H2,28,29,30)/p-2/fC24H31O9P/q-2
InChI_3D	1S/C24H33O9P/c1-21(2)32-19-10-16-15-6-5-13-9-14(25)7-8-22(13,3)20(15)17(26)11-23(16,4)24(19,33-21)18(27)12-31-34(28,29)30/h7-9,15-17,19-20,26H,5-6,10-12H2,1-4H3,(H2,28,29,30)/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1
AuxInfo	1/1/N:22,23,20,21,7,8,1,3,2,9,10,24,4,5,11,12,15,6,14,13,19,16,18,17,27,32,28,25,26,29,33,30,31,34/E:(1,2)(28,29,30)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s11;s9;s10s13;s3s4s13;s6s14;s10s12s17;;s16;s18;s19;s19;s6;;;d5;d6;;s14s19;s17s19;s15;s24;s25s26d29s33;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s32;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5085,0;2.6012,1.5124,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;6.8602,3.3411,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;4.6797,5.1643,0;5.8956,7.9069,0;4.5762,7.398,0;-.8653,-.5013,0;3.2801,4.1441,0;6.4045,6.5874,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;5.4903,6.9927,0;-.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;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;3.0427,.7574,0;3.9145,1.7581,0;3.0337,1.7633,0;6.194,1.6149,0;2.1045,2.4318,0;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;6.5791,4.4232,0;7.5572,4.2153,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;5.1368,4.9617,0;4.2227,5.367,0;1.5058,4.251,0;
Duplicates	DB15835_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15835_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15835_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15835_m1.sdf