CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184260 (98992)

Formula C₂₁H₃₄O₄

MW 350.5

InChIKey ROZAFJXVUNORLT-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 4.2382

PSA 77.76

MR 103.62

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.18953

PM7_Total_Energy_ev -4220.147

PM7_Electronic_Energy_ev -36952.81981

PM7_Dipole_Debye 4.47383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev 0.67

PM7_COSMO_Area_square_ang 382.81

PM7_COSMO_Volue_cubic_ang 492.67

PM7_Electron_Affinity_ev -0.67

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 10.329

PM7_Global_Hardness_ev 5.1645

PM7_Global_Softness_ev 0.1936295866008326

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -1.291125

PM7_Electrophilicity_ev 1.9557101607125569

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},5~{S})-5-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-3-methylene-cyclopentyl]hept-5-enoic acid

SMILES C1(=C)CC(C(C1C=CC(CCCCC)O)CC=CCCCC(=O)O)O

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

InChI 1/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19+,20-/m0/s1

AuxInfo 1/1/N:12,2,16,18,6,14,19,5,17,20,13,15,4,3,8,1,21,9,10,11,7,25,24,22,23/E:(24,25)/F:12,2,16,18,6,14,19,5,17,20,13,15,4,3,8,1,21,9,10,11,7,25,24,23,22/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;w5;;s1;s1s3;s9;s8s10;;s5s10;s6;s7;s12;s14s15;s16;s18;s19;s4s20;d7;s7;s11;s21;s2;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;/rC:;.5869,-.8097,0;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-2.0383,4.534,0;-4.7212,7.5008,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-1.6745,2.8406,0;-2.709,5.2757,0;-4.0505,6.7591,0;4.3169,6.144,0;-3.3797,6.0174,0;3.8161,5.2785,0;3.3152,4.413,0;2.8143,3.5475,0;2.3134,2.6819,0;-4.4142,8.4525,0;-5.6989,7.2908,0;-2.9071,.2411,0;3.179,2.1811,0;.383,-1.2662,0;1.0842,-.758,0;.563,2.2507,0;2.0621,1.3831,0;-2.8341,3.4773,0;-1.5494,4.639,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;5.2506,6.7591,0;4.385,7.26,0;5.0682,7.4423,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-3.6796,7.0944,0;-4.4213,6.4237,0;3.8842,6.3945,0;4.7497,5.8936,0;-3.7506,5.682,0;-3.0089,6.3528,0;3.3833,5.5289,0;4.2488,5.0281,0;2.8824,4.6634,0;3.7479,4.1625,0;2.3816,3.7979,0;3.2471,3.297,0;1.8807,2.9324,0;-6.0343,7.6616,0;-3.3114,.5353,0;3.1785,1.6811,0;

Duplicates ChEBI184260

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184260.sdf

Formula	C₂₁H₃₄O₄
MW	350.5
InChIKey	ROZAFJXVUNORLT-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	4.2382
PSA	77.76
MR	103.62
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.18953
PM7_Total_Energy_ev	-4220.147
PM7_Electronic_Energy_ev	-36952.81981
PM7_Dipole_Debye	4.47383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	0.67
PM7_COSMO_Area_square_ang	382.81
PM7_COSMO_Volue_cubic_ang	492.67
PM7_Electron_Affinity_ev	-0.67
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	10.329
PM7_Global_Hardness_ev	5.1645
PM7_Global_Softness_ev	0.1936295866008326
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-1.291125
PM7_Electrophilicity_ev	1.9557101607125569
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},5~{S})-5-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-3-methylene-cyclopentyl]hept-5-enoic acid
SMILES	C1(=C)CC(C(C1C=CC(CCCCC)O)CC=CCCCC(=O)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1C(=C)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)O
InChI	1/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H34O4/c1-3-4-7-10-17(22)13-14-18-16(2)15-20(23)19(18)11-8-5-6-9-12-21(24)25/h5,8,13-14,17-20,22-23H,2-4,6-7,9-12,15H2,1H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19+,20-/m0/s1
AuxInfo	1/1/N:12,2,16,18,6,14,19,5,17,20,13,15,4,3,8,1,21,9,10,11,7,25,24,22,23/E:(24,25)/F:12,2,16,18,6,14,19,5,17,20,13,15,4,3,8,1,21,9,10,11,7,25,24,23,22/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;w5;;s1;s1s3;s9;s8s10;;s5s10;s6;s7;s12;s14s15;s16;s18;s19;s4s20;d7;s7;s11;s21;s2;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s24;s25;/rC:;.5869,-.8097,0;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-2.0383,4.534,0;-4.7212,7.5008,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-1.6745,2.8406,0;-2.709,5.2757,0;-4.0505,6.7591,0;4.3169,6.144,0;-3.3797,6.0174,0;3.8161,5.2785,0;3.3152,4.413,0;2.8143,3.5475,0;2.3134,2.6819,0;-4.4142,8.4525,0;-5.6989,7.2908,0;-2.9071,.2411,0;3.179,2.1811,0;.383,-1.2662,0;1.0842,-.758,0;.563,2.2507,0;2.0621,1.3831,0;-2.8341,3.4773,0;-1.5494,4.639,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;5.2506,6.7591,0;4.385,7.26,0;5.0682,7.4423,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-3.6796,7.0944,0;-4.4213,6.4237,0;3.8842,6.3945,0;4.7497,5.8936,0;-3.7506,5.682,0;-3.0089,6.3528,0;3.3833,5.5289,0;4.2488,5.0281,0;2.8824,4.6634,0;3.7479,4.1625,0;2.3816,3.7979,0;3.2471,3.297,0;1.8807,2.9324,0;-6.0343,7.6616,0;-3.3114,.5353,0;3.1785,1.6811,0;
Duplicates	ChEBI184260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184260.sdf