CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00770 (868)

Formula C₂₀H₃₄O₅

MW 354.49

InChIKey GMVPRGQOIOIIMI-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.4751

PSA 94.83

MR 99.9614

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.75742

PM7_Total_Energy_ev -4393.8

PM7_Electronic_Energy_ev -35546.02018

PM7_Dipole_Debye 3.91334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.178

PM7_LUMO_Energy_ev 0.381

PM7_COSMO_Area_square_ang 406.05

PM7_COSMO_Volue_cubic_ang 491.89

PM7_Electron_Affinity_ev -0.381

PM7_Ionization_Energy_ev 10.178

PM7_Energy_Gap_ev 10.559

PM7_Global_Hardness_ev 5.2795

PM7_Global_Softness_ev 0.189411876124633

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -1.319875

PM7_Electrophilicity_ev 2.272497608675064

OPENEYE_Name 7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]heptanoic acid

SMILES C1(=O)CC(C(C1CCCCCCC(=O)O)C=CC(CCCCC)O)O

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

InChI 1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1

AuxInfo 1/1/N:9,12,15,17,16,18,14,13,19,11,10,3,2,5,20,6,7,1,8,4,25,21,24,22,23/E:(24,25)/F:9,12,15,17,16,18,14,13,19,11,10,3,2,5,20,6,7,1,8,4,25,21,24,23,22/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;s4;s6;s9;s10;s11;s12;s13;s14s16;s15;s18;s3s19;d1;d4;s4;s8;s20;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;7.3865,-2.212,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;6.4736,-1.8037,0;1.9092,.2375,0;-4.7212,7.5008,0;5.5607,-1.3955,0;2.8221,-.1708,0;-4.0505,6.7591,0;4.6479,-.9872,0;3.735,-.579,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;.5869,-.8097,0;7.4894,-3.2067,0;8.1965,-1.6255,0;-2.9071,.2411,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.7628,7.9071,0;-5.0211,8.5778,0;-5.7273,8.6133,0;6.2695,-2.2602,0;6.6777,-1.3473,0;2.1134,.6939,0;1.7051,-.219,0;-4.3504,7.8361,0;-5.092,7.1654,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;-3.6796,7.0944,0;-4.4213,6.4237,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;-2.4091,4.1986,0;8.6529,-1.8296,0;-3.3114,.5353,0;-.8207,5.0512,0;

Duplicates DB00770

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00770.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00770.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00770.sdf

Formula	C₂₀H₃₄O₅
MW	354.49
InChIKey	GMVPRGQOIOIIMI-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.4751
PSA	94.83
MR	99.9614
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.75742
PM7_Total_Energy_ev	-4393.8
PM7_Electronic_Energy_ev	-35546.02018
PM7_Dipole_Debye	3.91334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.178
PM7_LUMO_Energy_ev	0.381
PM7_COSMO_Area_square_ang	406.05
PM7_COSMO_Volue_cubic_ang	491.89
PM7_Electron_Affinity_ev	-0.381
PM7_Ionization_Energy_ev	10.178
PM7_Energy_Gap_ev	10.559
PM7_Global_Hardness_ev	5.2795
PM7_Global_Softness_ev	0.189411876124633
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-1.319875
PM7_Electrophilicity_ev	2.272497608675064
OPENEYE_Name	7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]heptanoic acid
SMILES	C1(=O)CC(C(C1CCCCCCC(=O)O)C=CC(CCCCC)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI	1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
AuxInfo	1/1/N:9,12,15,17,16,18,14,13,19,11,10,3,2,5,20,6,7,1,8,4,25,21,24,22,23/E:(24,25)/F:9,12,15,17,16,18,14,13,19,11,10,3,2,5,20,6,7,1,8,4,25,21,24,23,22/rA:59cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;s4;s6;s9;s10;s11;s12;s13;s14s16;s15;s18;s3s19;d1;d4;s4;s8;s20;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;s25;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;7.3865,-2.212,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;6.4736,-1.8037,0;1.9092,.2375,0;-4.7212,7.5008,0;5.5607,-1.3955,0;2.8221,-.1708,0;-4.0505,6.7591,0;4.6479,-.9872,0;3.735,-.579,0;-3.3797,6.0174,0;-2.709,5.2757,0;-2.0383,4.534,0;.5869,-.8097,0;7.4894,-3.2067,0;8.1965,-1.6255,0;-2.9071,.2411,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.7628,7.9071,0;-5.0211,8.5778,0;-5.7273,8.6133,0;6.2695,-2.2602,0;6.6777,-1.3473,0;2.1134,.6939,0;1.7051,-.219,0;-4.3504,7.8361,0;-5.092,7.1654,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;-3.6796,7.0944,0;-4.4213,6.4237,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;-2.4091,4.1986,0;8.6529,-1.8296,0;-3.3114,.5353,0;-.8207,5.0512,0;
Duplicates	DB00770
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00770.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00770.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00770.sdf