CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09211_p7 (8866)

Formula C₂₂H₃₅O₅

MW 379.52

InChIKey OJZYRQPMEIEQFC-IFGFSTCZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.8872

PSA 94.83

MR 109.101

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.01301

PM7_Total_Energy_ev -4653.88593

PM7_Electronic_Energy_ev -40788.66585

PM7_Dipole_Debye 19.74464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.789

PM7_LUMO_Energy_ev 2.419

PM7_COSMO_Area_square_ang 406.09

PM7_COSMO_Volue_cubic_ang 523.9

PM7_Electron_Affinity_ev -2.419

PM7_Ionization_Energy_ev 4.789

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -1.185

PM7_Electronigativity_ev 1.185

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 0.19481478912319644

OPENEYE_Name (~{E})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S},5~{S})-3-hydroxy-5-methyl-non-1-enyl]-5-oxo-cyclopentyl]hept-2-enoate

SMILES C1(=O)CC(C(C1CCCCC=CC(=O)[O-])C=CC(CC(C)CCCC)O)O

Canonical_SMILES CCCC[C@@H](C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O)O)C

InChI 1/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/p-1/fC22H35O5/q-1

InChI_3D 1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1

AuxInfo 1/1/N:11,12,15,18,16,13,17,4,19,14,2,5,3,20,7,22,21,8,9,1,10,6,27,23,26,24,25/E:(26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;s2;s1;s1;s3s8;s7s9;;;s4;s8;s11;s13;s14s16;s15;s18;;s5s20;s12s19s20;d1;d6;s6;s10;s21;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s27;/rC:;5.6636,-2.3902,0;-1.1714,2.2843,0;5.5607,-1.3955,0;-.8645,3.236,0;6.5765,-2.7984,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.7015,5.603,0;-2.135,6.1318,0;4.6479,-.9872,0;1.9092,.2375,0;-4.9598,6.2738,0;3.735,-.579,0;2.8221,-.1708,0;-4.2181,6.9445,0;-3.5474,6.2028,0;-2.2059,4.7194,0;-1.5352,3.9777,0;-2.8767,5.4611,0;.5869,-.8097,0;7.3865,-2.212,0;6.6794,-3.7931,0;-2.9071,.2411,0;-.7935,4.6485,0;5.2586,-2.6834,0;-1.6603,2.1793,0;5.9657,-1.1023,0;-.3756,3.341,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-6.0369,5.9739,0;-5.3662,5.2322,0;-6.0724,5.2677,0;-1.7996,5.761,0;-2.4703,6.5027,0;-1.7641,6.4672,0;4.4437,-1.4437,0;4.852,-.5308,0;2.1134,.6939,0;1.7051,-.219,0;-4.6245,5.9029,0;-5.2952,6.6446,0;3.5309,-1.0354,0;3.9391,-.1226,0;3.0262,.2857,0;2.618,-.6272,0;-4.5535,7.3154,0;-3.8473,7.2799,0;-3.1766,6.5382,0;-3.9183,5.8674,0;-1.8351,5.0548,0;-2.5768,4.384,0;-1.9061,3.6423,0;-3.2475,5.1257,0;-3.3114,.5353,0;-.3177,4.495,0;

Duplicates DB09211_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09211_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09211_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09211_p7.sdf

Formula	C₂₂H₃₅O₅
MW	379.52
InChIKey	OJZYRQPMEIEQFC-IFGFSTCZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.8872
PSA	94.83
MR	109.101
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.01301
PM7_Total_Energy_ev	-4653.88593
PM7_Electronic_Energy_ev	-40788.66585
PM7_Dipole_Debye	19.74464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.789
PM7_LUMO_Energy_ev	2.419
PM7_COSMO_Area_square_ang	406.09
PM7_COSMO_Volue_cubic_ang	523.9
PM7_Electron_Affinity_ev	-2.419
PM7_Ionization_Energy_ev	4.789
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-1.185
PM7_Electronigativity_ev	1.185
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	0.19481478912319644
OPENEYE_Name	(~{E})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S},5~{S})-3-hydroxy-5-methyl-non-1-enyl]-5-oxo-cyclopentyl]hept-2-enoate
SMILES	C1(=O)CC(C(C1CCCCC=CC(=O)[O-])C=CC(CC(C)CCCC)O)O
Canonical_SMILES	CCCC[C@@H](C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O)O)C
InChI	1/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/p-1/fC22H35O5/q-1
InChI_3D	1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1
AuxInfo	1/1/N:11,12,15,18,16,13,17,4,19,14,2,5,3,20,7,22,21,8,9,1,10,6,27,23,26,24,25/E:(26,27)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;w2;w3;s2;s1;s1;s3s8;s7s9;;;s4;s8;s11;s13;s14s16;s15;s18;;s5s20;s12s19s20;d1;d6;s6;s10;s21;s2;s3;s4;s5;s7;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s26;s27;/rC:;5.6636,-2.3902,0;-1.1714,2.2843,0;5.5607,-1.3955,0;-.8645,3.236,0;6.5765,-2.7984,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.7015,5.603,0;-2.135,6.1318,0;4.6479,-.9872,0;1.9092,.2375,0;-4.9598,6.2738,0;3.735,-.579,0;2.8221,-.1708,0;-4.2181,6.9445,0;-3.5474,6.2028,0;-2.2059,4.7194,0;-1.5352,3.9777,0;-2.8767,5.4611,0;.5869,-.8097,0;7.3865,-2.212,0;6.6794,-3.7931,0;-2.9071,.2411,0;-.7935,4.6485,0;5.2586,-2.6834,0;-1.6603,2.1793,0;5.9657,-1.1023,0;-.3756,3.341,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-6.0369,5.9739,0;-5.3662,5.2322,0;-6.0724,5.2677,0;-1.7996,5.761,0;-2.4703,6.5027,0;-1.7641,6.4672,0;4.4437,-1.4437,0;4.852,-.5308,0;2.1134,.6939,0;1.7051,-.219,0;-4.6245,5.9029,0;-5.2952,6.6446,0;3.5309,-1.0354,0;3.9391,-.1226,0;3.0262,.2857,0;2.618,-.6272,0;-4.5535,7.3154,0;-3.8473,7.2799,0;-3.1766,6.5382,0;-3.9183,5.8674,0;-1.8351,5.0548,0;-2.5768,4.384,0;-1.9061,3.6423,0;-3.2475,5.1257,0;-3.3114,.5353,0;-.3177,4.495,0;
Duplicates	DB09211_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09211_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09211_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09211_p7.sdf