CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07814 (7304)

Formula C₁₉H₂₂O₆

MW 346.38

InChIKey IXORZMNAPKEEDV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP 1.0271

PSA 104.06

MR 86.8654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.67768

PM7_Total_Energy_ev -4402.38733

PM7_Electronic_Energy_ev -37357.54906

PM7_Dipole_Debye 2.82611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.989

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 312.64

PM7_COSMO_Volue_cubic_ang 397.79

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 9.989

PM7_Energy_Gap_ev 9.779

PM7_Global_Hardness_ev 4.8895

PM7_Global_Softness_ev 0.20451988955925965

PM7_Chemical_Potential_ev -5.0995

PM7_Electronigativity_ev 5.0995

PM7_Back_Donation_Energy_ev -1.222375

PM7_Electrophilicity_ev 2.659259663564782

OPENEYE_Name (1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{S},12~{S})-5,12-dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

SMILES C1=CC23C4CCC5(C(=C)CC4(C5)C(C2C(C1O)(C(=O)O3)C)C(=O)O)O

Canonical_SMILES OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O

InChI 1/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

AuxInfo 1/1/N:5,19,8,1,9,2,7,10,3,13,11,12,14,6,4,17,18,16,15,24,21,23,20,25,22/E:(21,22)/F:5,19,8,1,9,2,7,10,3,13,11,12,14,6,4,17,18,16,15,24,23,21,20,25,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;;s8;;s1;s6;s8;s12;s2s13s14;s3s9s10;s4s11s14;s7s10s12s13;s17;d4;d6;s4s15;s6;s11;s16;s1;s2;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s23;s24;s25;/rC:;1.0321,-.2154,0;4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;3.767,2.4326,0;3.5776,-.194,0;4.6012,.067,0;3.775,.7389,0;-.3242,1.0085,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;1.7403,.5694,0;4.8844,1.0855,0;.3833,1.7875,0;3.1243,1.5749,0;-.1495,3.4544,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.8963,3.8879,0;-1.8722,.1924,0;5.8805,.9972,0;-.3345,-.3717,0;1.1872,-.6907,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;3.7838,-.6495,0;3.1651,-.4766,0;5.0988,.0183,0;4.6392,-.4316,0;3.9799,.2828,0;3.3466,.481,0;-.6305,1.4037,0;2.6022,2.5692,0;2.6449,.0964,0;1.3109,2.051,0;-.6257,3.3022,0;.3268,3.6066,0;-.3017,3.9307,0;1.559,4.257,0;-2.2953,.4588,0;6.1677,1.4065,0;

Duplicates DB07814

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07814.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07814.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07814.sdf

Formula	C₁₉H₂₂O₆
MW	346.38
InChIKey	IXORZMNAPKEEDV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	1.0271
PSA	104.06
MR	86.8654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.67768
PM7_Total_Energy_ev	-4402.38733
PM7_Electronic_Energy_ev	-37357.54906
PM7_Dipole_Debye	2.82611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.989
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	312.64
PM7_COSMO_Volue_cubic_ang	397.79
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	9.989
PM7_Energy_Gap_ev	9.779
PM7_Global_Hardness_ev	4.8895
PM7_Global_Softness_ev	0.20451988955925965
PM7_Chemical_Potential_ev	-5.0995
PM7_Electronigativity_ev	5.0995
PM7_Back_Donation_Energy_ev	-1.222375
PM7_Electrophilicity_ev	2.659259663564782
OPENEYE_Name	(1~{R},2~{R},5~{S},8~{S},9~{S},10~{R},11~{S},12~{S})-5,12-dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid
SMILES	C1=CC23C4CCC5(C(=C)CC4(C5)C(C2C(C1O)(C(=O)O3)C)C(=O)O)O
Canonical_SMILES	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O
InChI	1/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
AuxInfo	1/1/N:5,19,8,1,9,2,7,10,3,13,11,12,14,6,4,17,18,16,15,24,21,23,20,25,22/E:(21,22)/F:5,19,8,1,9,2,7,10,3,13,11,12,14,6,4,17,18,16,15,24,23,21,20,25,22/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;;s8;;s1;s6;s8;s12;s2s13s14;s3s9s10;s4s11s14;s7s10s12s13;s17;d4;d6;s4s15;s6;s11;s16;s1;s2;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s23;s24;s25;/rC:;1.0321,-.2154,0;4.7841,2.1444,0;.0477,.8455,0;5.5524,2.7844,0;1.5944,2.9346,0;3.767,2.4326,0;3.5776,-.194,0;4.6012,.067,0;3.775,.7389,0;-.3242,1.0085,0;2.269,2.1964,0;2.8411,.5563,0;1.4163,1.5622,0;1.7403,.5694,0;4.8844,1.0855,0;.3833,1.7875,0;3.1243,1.5749,0;-.1495,3.4544,0;-.9225,.6032,0;.6178,2.7194,0;.829,.1333,0;1.8963,3.8879,0;-1.8722,.1924,0;5.8805,.9972,0;-.3345,-.3717,0;1.1872,-.6907,0;5.4674,3.2772,0;6.0217,2.6118,0;3.3333,2.6814,0;3.961,2.8934,0;3.7838,-.6495,0;3.1651,-.4766,0;5.0988,.0183,0;4.6392,-.4316,0;3.9799,.2828,0;3.3466,.481,0;-.6305,1.4037,0;2.6022,2.5692,0;2.6449,.0964,0;1.3109,2.051,0;-.6257,3.3022,0;.3268,3.6066,0;-.3017,3.9307,0;1.559,4.257,0;-2.2953,.4588,0;6.1677,1.4065,0;
Duplicates	DB07814
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07814.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07814.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07814.sdf