CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190936 (104806)

Formula C₂₃H₃₈O₅

MW 394.55

InChIKey PAYNQYXOKJDXAV-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 67

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 3.05

logP 4.2553

PSA 94.83

MR 112.008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.82934

PM7_Total_Energy_ev -4815.78337

PM7_Electronic_Energy_ev -40657.31988

PM7_Dipole_Debye 3.76062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev 0.515

PM7_COSMO_Area_square_ang 464.25

PM7_COSMO_Volue_cubic_ang 533.32

PM7_Electron_Affinity_ev -0.515

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 10.481

PM7_Global_Hardness_ev 5.2405

PM7_Global_Softness_ev 0.19082148649937983

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.310125

PM7_Electrophilicity_ev 2.130555314378399

OPENEYE_Name 7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},4~{R})-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxo-cyclopentyl]heptanoic acid

SMILES C1(=O)CC(C(C1CCCCCCC(=O)O)C=CCC(C2(CCC2)CCC)O)O

Canonical_SMILES CCCC1(CCC1)[C@@H](C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)O

InChI 1/C23H38O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h7,10,17-18,20-21,25-26H,2-6,8-9,11-16H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C23H38O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h7,10,17-18,20-21,25-26H,2-6,8-9,11-16H2,1H3,(H,27,28)/b10-7+/t17-,18-,20-,21-/m1/s1

AuxInfo 1/1/N:13,18,22,21,20,19,3,6,16,2,14,15,17,7,8,5,9,10,1,11,23,4,12,24,27,28,25,26/E:(14,15)(27,28)/F:13,18,22,21,20,19,3,6,16,2,14,15,17,7,8,5,9,10,1,11,23,4,12,24,27,28,26,25/E:(14,15)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;;s6;s6;s1;s2s9;s5s10;s7s8;;s3;s4;s9;s12;s13s17;s15;s16;s19;s20s21;s12s14;d1;d4;s4;s11;s23;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s28;/rC:;-1.1714,2.2843,0;-.8645,3.236,0;7.3865,-2.212,0;-1.0014,0,0;-4.2891,5.5321,0;-3.5474,6.2028,0;-3.6184,4.7904,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.8767,5.4611,0;-.0953,7.9764,0;-1.5352,3.9777,0;6.4736,-1.8037,0;1.9092,.2375,0;-1.5787,6.6349,0;-.837,7.3056,0;5.5607,-1.3955,0;2.8221,-.1708,0;4.6479,-.9872,0;3.735,-.579,0;-2.2059,4.7194,0;.5869,-.8097,0;7.4894,-3.2067,0;8.1965,-1.6255,0;-2.9071,.2411,0;-1.4642,5.3901,0;-1.6603,2.1793,0;-.3756,3.341,0;-.9496,-.4973,0;-1.4907,-.1031,0;-4.66,5.1967,0;-4.6245,5.9029,0;-3.8828,6.5737,0;-3.1766,6.5382,0;-3.283,4.4195,0;-3.9892,4.455,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-.4307,8.3472,0;.2401,7.6055,0;.2755,8.3117,0;-1.9061,3.6423,0;-1.1644,4.3131,0;6.2695,-2.2602,0;6.6777,-1.3473,0;2.1134,.6939,0;1.7051,-.219,0;-1.9141,7.0057,0;-1.2433,6.264,0;-.5016,6.9348,0;-1.1724,7.6765,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;-2.5768,4.384,0;8.6529,-1.8296,0;-3.3114,.5353,0;-.9884,5.2367,0;

Duplicates ChEBI190936

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190936.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190936.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190936.sdf

Formula	C₂₃H₃₈O₅
MW	394.55
InChIKey	PAYNQYXOKJDXAV-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	67
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	3.05
logP	4.2553
PSA	94.83
MR	112.008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.82934
PM7_Total_Energy_ev	-4815.78337
PM7_Electronic_Energy_ev	-40657.31988
PM7_Dipole_Debye	3.76062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	0.515
PM7_COSMO_Area_square_ang	464.25
PM7_COSMO_Volue_cubic_ang	533.32
PM7_Electron_Affinity_ev	-0.515
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	10.481
PM7_Global_Hardness_ev	5.2405
PM7_Global_Softness_ev	0.19082148649937983
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.310125
PM7_Electrophilicity_ev	2.130555314378399
OPENEYE_Name	7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},4~{R})-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxo-cyclopentyl]heptanoic acid
SMILES	C1(=O)CC(C(C1CCCCCCC(=O)O)C=CCC(C2(CCC2)CCC)O)O
Canonical_SMILES	CCCC1(CCC1)[C@@H](C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI	1/C23H38O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h7,10,17-18,20-21,25-26H,2-6,8-9,11-16H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C23H38O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h7,10,17-18,20-21,25-26H,2-6,8-9,11-16H2,1H3,(H,27,28)/b10-7+/t17-,18-,20-,21-/m1/s1
AuxInfo	1/1/N:13,18,22,21,20,19,3,6,16,2,14,15,17,7,8,5,9,10,1,11,23,4,12,24,27,28,25,26/E:(14,15)(27,28)/F:13,18,22,21,20,19,3,6,16,2,14,15,17,7,8,5,9,10,1,11,23,4,12,24,27,28,26,25/E:(14,15)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;;s6;s6;s1;s2s9;s5s10;s7s8;;s3;s4;s9;s12;s13s17;s15;s16;s19;s20s21;s12s14;d1;d4;s4;s11;s23;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s27;s28;/rC:;-1.1714,2.2843,0;-.8645,3.236,0;7.3865,-2.212,0;-1.0014,0,0;-4.2891,5.5321,0;-3.5474,6.2028,0;-3.6184,4.7904,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-2.8767,5.4611,0;-.0953,7.9764,0;-1.5352,3.9777,0;6.4736,-1.8037,0;1.9092,.2375,0;-1.5787,6.6349,0;-.837,7.3056,0;5.5607,-1.3955,0;2.8221,-.1708,0;4.6479,-.9872,0;3.735,-.579,0;-2.2059,4.7194,0;.5869,-.8097,0;7.4894,-3.2067,0;8.1965,-1.6255,0;-2.9071,.2411,0;-1.4642,5.3901,0;-1.6603,2.1793,0;-.3756,3.341,0;-.9496,-.4973,0;-1.4907,-.1031,0;-4.66,5.1967,0;-4.6245,5.9029,0;-3.8828,6.5737,0;-3.1766,6.5382,0;-3.283,4.4195,0;-3.9892,4.455,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-.4307,8.3472,0;.2401,7.6055,0;.2755,8.3117,0;-1.9061,3.6423,0;-1.1644,4.3131,0;6.2695,-2.2602,0;6.6777,-1.3473,0;2.1134,.6939,0;1.7051,-.219,0;-1.9141,7.0057,0;-1.2433,6.264,0;-.5016,6.9348,0;-1.1724,7.6765,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;-2.5768,4.384,0;8.6529,-1.8296,0;-3.3114,.5353,0;-.9884,5.2367,0;
Duplicates	ChEBI190936
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190936.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190936.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190936.sdf