CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185191 (99848)

Formula C₂₂H₃₄O₆

MW 394.51

InChIKey YAWXQASCPGBUSW-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 17

Unbranched_Chain 11

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.8965

PSA 107.22

MR 110.2

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.51801

PM7_Total_Energy_ev -4932.42125

PM7_Electronic_Energy_ev -43712.45562

PM7_Dipole_Debye 3.3291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.706

PM7_LUMO_Energy_ev 0.645

PM7_COSMO_Area_square_ang 402.53

PM7_COSMO_Volue_cubic_ang 531.85

PM7_Electron_Affinity_ev -0.645

PM7_Ionization_Energy_ev 9.706

PM7_Energy_Gap_ev 10.351

PM7_Global_Hardness_ev 5.1755

PM7_Global_Softness_ev 0.19321804656554922

PM7_Chemical_Potential_ev -4.5305

PM7_Electronigativity_ev 4.5305

PM7_Back_Donation_Energy_ev -1.293875

PM7_Electrophilicity_ev 1.9829417689112163

OPENEYE_Name 3-[(2~{S},3~{R},5~{R})-5-[(1~{R},2~{E},4~{R},6~{Z},9~{Z},12~{Z})-1,4-dihydroxypentadeca-2,6,9,12-tetraenyl]-3-hydroxy-tetrahydrofuran-2-yl]propanoic acid

SMILES C(=CCC=CCC(C=CC(C1CC(C(O1)CCC(=O)O)O)O)O)CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC[C@H](/C=C/[C@H]([C@H]1C[C@H]([C@@H](O1)CCC(=O)O)O)O)O

InChI 1/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18(24)21-16-19(25)20(28-21)14-15-22(26)27/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18(24)21-16-19(25)20(28-21)14-15-22(26)27/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12+/t17-,18-,19-,20+,21-/m1/s1

AuxInfo 1/1/N:14,17,5,3,15,1,2,16,4,6,18,8,7,20,19,10,22,21,11,13,12,9,28,27,26,23,25,24/E:(26,27)/F:14,17,5,3,15,1,2,16,4,6,18,8,7,20,19,10,22,21,11,13,12,9,28,27,26,25,23,24/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s10;s10;s11;;s1s3;s2s4;s5s14;s6;s9;s13s19;s7s12;s8s18;d9;s12s13;s9;s11;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;s27;s28;/rC:-9.8144,-.4313,0;-9.0057,-1.0196,0;-11.6419,-1.2437,0;-7.1781,-.2072,0;-11.7471,-2.2382,0;-6.3695,-.7955,0;-2.8194,-.1652,0;-3.6281,.4231,0;3.1918,4.1974,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-13.5746,-3.0506,0;-10.7281,-.8375,0;-8.0919,-.6134,0;-12.6609,-2.6444,0;-5.4557,-.3893,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.9056,.241,0;-4.5419,.0169,0;4.1918,4.1963,0;.5008,1.5426,0;2.6927,5.064,0;2.7127,-.3666,0;-2.3118,1.1548,0;-4.1357,-.8969,0;-9.7618,.0659,0;-9.0583,-1.5168,0;-12.0463,-.9496,0;-7.1256,.29,0;-11.3427,-2.5323,0;-6.422,-1.2927,0;-2.872,-.6624,0;-3.5755,.9203,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-13.7777,-2.5937,0;-13.3715,-3.5075,0;-14.0315,-3.2537,0;-10.9312,-.3806,0;-10.5251,-1.2944,0;-8.295,-.1565,0;-7.8888,-1.0703,0;-12.8639,-2.1875,0;-12.4578,-3.1013,0;-5.6588,.0676,0;-5.2526,-.8462,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;2.6227,2.216,0;-1.7025,-.2159,0;-4.745,.4738,0;2.9431,5.4967,0;2.8664,-.8424,0;-2.0177,1.5591,0;-4.4298,-1.3013,0;

Duplicates ChEBI185191

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185191.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185191.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185191.sdf

Formula	C₂₂H₃₄O₆
MW	394.51
InChIKey	YAWXQASCPGBUSW-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	17
Unbranched_Chain	11
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.8965
PSA	107.22
MR	110.2
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.51801
PM7_Total_Energy_ev	-4932.42125
PM7_Electronic_Energy_ev	-43712.45562
PM7_Dipole_Debye	3.3291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.706
PM7_LUMO_Energy_ev	0.645
PM7_COSMO_Area_square_ang	402.53
PM7_COSMO_Volue_cubic_ang	531.85
PM7_Electron_Affinity_ev	-0.645
PM7_Ionization_Energy_ev	9.706
PM7_Energy_Gap_ev	10.351
PM7_Global_Hardness_ev	5.1755
PM7_Global_Softness_ev	0.19321804656554922
PM7_Chemical_Potential_ev	-4.5305
PM7_Electronigativity_ev	4.5305
PM7_Back_Donation_Energy_ev	-1.293875
PM7_Electrophilicity_ev	1.9829417689112163
OPENEYE_Name	3-[(2~{S},3~{R},5~{R})-5-[(1~{R},2~{E},4~{R},6~{Z},9~{Z},12~{Z})-1,4-dihydroxypentadeca-2,6,9,12-tetraenyl]-3-hydroxy-tetrahydrofuran-2-yl]propanoic acid
SMILES	C(=CCC=CCC(C=CC(C1CC(C(O1)CCC(=O)O)O)O)O)CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC[C@H](/C=C/[C@H]([C@H]1C[C@H]([C@@H](O1)CCC(=O)O)O)O)O
InChI	1/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18(24)21-16-19(25)20(28-21)14-15-22(26)27/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18(24)21-16-19(25)20(28-21)14-15-22(26)27/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12+/t17-,18-,19-,20+,21-/m1/s1
AuxInfo	1/1/N:14,17,5,3,15,1,2,16,4,6,18,8,7,20,19,10,22,21,11,13,12,9,28,27,26,23,25,24/E:(26,27)/F:14,17,5,3,15,1,2,16,4,6,18,8,7,20,19,10,22,21,11,13,12,9,28,27,26,25,23,24/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;s10;s10;s11;;s1s3;s2s4;s5s14;s6;s9;s13s19;s7s12;s8s18;d9;s12s13;s9;s11;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s26;s27;s28;/rC:-9.8144,-.4313,0;-9.0057,-1.0196,0;-11.6419,-1.2437,0;-7.1781,-.2072,0;-11.7471,-2.2382,0;-6.3695,-.7955,0;-2.8194,-.1652,0;-3.6281,.4231,0;3.1918,4.1974,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-13.5746,-3.0506,0;-10.7281,-.8375,0;-8.0919,-.6134,0;-12.6609,-2.6444,0;-5.4557,-.3893,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.9056,.241,0;-4.5419,.0169,0;4.1918,4.1963,0;.5008,1.5426,0;2.6927,5.064,0;2.7127,-.3666,0;-2.3118,1.1548,0;-4.1357,-.8969,0;-9.7618,.0659,0;-9.0583,-1.5168,0;-12.0463,-.9496,0;-7.1256,.29,0;-11.3427,-2.5323,0;-6.422,-1.2927,0;-2.872,-.6624,0;-3.5755,.9203,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;-.5571,1.3845,0;1.7697,.7476,0;-13.7777,-2.5937,0;-13.3715,-3.5075,0;-14.0315,-3.2537,0;-10.9312,-.3806,0;-10.5251,-1.2944,0;-8.295,-.1565,0;-7.8888,-1.0703,0;-12.8639,-2.1875,0;-12.4578,-3.1013,0;-5.6588,.0676,0;-5.2526,-.8462,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;2.6227,2.216,0;-1.7025,-.2159,0;-4.745,.4738,0;2.9431,5.4967,0;2.8664,-.8424,0;-2.0177,1.5591,0;-4.4298,-1.3013,0;
Duplicates	ChEBI185191
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185191.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185191.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185191.sdf