CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182984 (97873)

Formula C₂₁H₃₆O₅

MW 368.51

InChIKey OMNFCPCBKCERJP-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 62

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 2.92

logP 3.8652

PSA 94.83

MR 104.806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.45252

PM7_Total_Energy_ev -4543.84532

PM7_Electronic_Energy_ev -38262.23534

PM7_Dipole_Debye 4.3058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.001

PM7_LUMO_Energy_ev 0.537

PM7_COSMO_Area_square_ang 415.95

PM7_COSMO_Volue_cubic_ang 513.14

PM7_Electron_Affinity_ev -0.537

PM7_Ionization_Energy_ev 10.001

PM7_Energy_Gap_ev 10.538

PM7_Global_Hardness_ev 5.269

PM7_Global_Softness_ev 0.18978933383943822

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.31725

PM7_Electrophilicity_ev 2.1248646802049724

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

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

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

InChI 1/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1

AuxInfo 1/1/N:9,10,13,16,18,17,15,14,19,12,11,2,20,3,5,6,7,1,8,4,21,22,25,23,24,26/E:(24,25)/F:9,10,13,16,18,17,15,14,19,12,11,2,20,3,5,6,7,1,8,4,21,22,25,24,23,26/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;;s4;s6;s9;s11;s12;s13;s14;s15s17;s16;s19;s3s10s20;d1;d4;s4;s8;s21;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;/rC:;-1.1714,2.2843,0;-.8645,3.236,0;7.3865,-2.212,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;2.1733,7.3314,0;-2.2769,3.307,0;6.4736,-1.8037,0;1.9092,.2375,0;1.4316,6.6607,0;5.5607,-1.3955,0;2.8221,-.1708,0;.6899,5.9899,0;4.6479,-.9872,0;3.735,-.579,0;-.0518,5.3192,0;-.7935,4.6485,0;-1.5352,3.9777,0;.5869,-.8097,0;7.4894,-3.2067,0;8.1965,-1.6255,0;-2.9071,.2411,0;-2.2059,4.7194,0;-1.6603,2.1793,0;-.3756,3.341,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;2.5086,6.9605,0;1.8379,7.7022,0;2.5441,7.6668,0;-2.6123,3.6778,0;-2.6478,2.9716,0;-1.9415,2.9361,0;6.2695,-2.2602,0;6.6777,-1.3473,0;2.1134,.6939,0;1.7051,-.219,0;1.0962,7.0315,0;1.7669,6.2898,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;1.0253,5.6191,0;.3545,6.3608,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;.2836,4.9483,0;-.3872,5.69,0;-.4581,4.2776,0;-1.1289,5.0193,0;8.6529,-1.8296,0;-3.3114,.5353,0;-2.6948,4.6144,0;

Duplicates ChEBI182984

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182984.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182984.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182984.sdf

Formula	C₂₁H₃₆O₅
MW	368.51
InChIKey	OMNFCPCBKCERJP-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	62
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	2.92
logP	3.8652
PSA	94.83
MR	104.806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.45252
PM7_Total_Energy_ev	-4543.84532
PM7_Electronic_Energy_ev	-38262.23534
PM7_Dipole_Debye	4.3058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.001
PM7_LUMO_Energy_ev	0.537
PM7_COSMO_Area_square_ang	415.95
PM7_COSMO_Volue_cubic_ang	513.14
PM7_Electron_Affinity_ev	-0.537
PM7_Ionization_Energy_ev	10.001
PM7_Energy_Gap_ev	10.538
PM7_Global_Hardness_ev	5.269
PM7_Global_Softness_ev	0.18978933383943822
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.31725
PM7_Electrophilicity_ev	2.1248646802049724
OPENEYE_Name	7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxy-3-methyl-oct-1-enyl]-5-oxo-cyclopentyl]heptanoic acid
SMILES	C1(=O)CC(C(C1CCCCCCC(=O)O)C=CC(C)(CCCCC)O)O
Canonical_SMILES	CCCCC[C@@](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)(O)C
InChI	1/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h12,14,16-17,19,23,26H,3-11,13,15H2,1-2H3,(H,24,25)/b14-12+/t16-,17-,19-,21+/m1/s1
AuxInfo	1/1/N:9,10,13,16,18,17,15,14,19,12,11,2,20,3,5,6,7,1,8,4,21,22,25,23,24,26/E:(24,25)/F:9,10,13,16,18,17,15,14,19,12,11,2,20,3,5,6,7,1,8,4,21,22,25,24,23,26/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;s1;s1;s2s6;s5s7;;;s4;s6;s9;s11;s12;s13;s14;s15s17;s16;s19;s3s10s20;d1;d4;s4;s8;s21;s2;s3;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;/rC:;-1.1714,2.2843,0;-.8645,3.236,0;7.3865,-2.212,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;2.1733,7.3314,0;-2.2769,3.307,0;6.4736,-1.8037,0;1.9092,.2375,0;1.4316,6.6607,0;5.5607,-1.3955,0;2.8221,-.1708,0;.6899,5.9899,0;4.6479,-.9872,0;3.735,-.579,0;-.0518,5.3192,0;-.7935,4.6485,0;-1.5352,3.9777,0;.5869,-.8097,0;7.4894,-3.2067,0;8.1965,-1.6255,0;-2.9071,.2411,0;-2.2059,4.7194,0;-1.6603,2.1793,0;-.3756,3.341,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;2.5086,6.9605,0;1.8379,7.7022,0;2.5441,7.6668,0;-2.6123,3.6778,0;-2.6478,2.9716,0;-1.9415,2.9361,0;6.2695,-2.2602,0;6.6777,-1.3473,0;2.1134,.6939,0;1.7051,-.219,0;1.0962,7.0315,0;1.7669,6.2898,0;5.3566,-1.8519,0;5.7648,-.9391,0;3.0262,.2857,0;2.618,-.6272,0;1.0253,5.6191,0;.3545,6.3608,0;4.4437,-1.4437,0;4.852,-.5308,0;3.9391,-.1226,0;3.5309,-1.0354,0;.2836,4.9483,0;-.3872,5.69,0;-.4581,4.2776,0;-1.1289,5.0193,0;8.6529,-1.8296,0;-3.3114,.5353,0;-2.6948,4.6144,0;
Duplicates	ChEBI182984
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182984.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182984.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182984.sdf