CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186896 (101377)

Formula C₂₄H₄₈O₄

MW 400.64

InChIKey REBNVOWOSSFZOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 25

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.36

logP 5.5348

PSA 69.92

MR 121.578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.13029

PM7_Total_Energy_ev -4778.44774

PM7_Electronic_Energy_ev -39267.93712

PM7_Dipole_Debye 2.86121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev 1.135

PM7_COSMO_Area_square_ang 531.86

PM7_COSMO_Volue_cubic_ang 590.63

PM7_Electron_Affinity_ev -1.135

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 10.76

PM7_Global_Hardness_ev 5.38

PM7_Global_Softness_ev 0.18587360594795538

PM7_Chemical_Potential_ev -4.245

PM7_Electronigativity_ev 4.245

PM7_Back_Donation_Energy_ev -1.345

PM7_Electrophilicity_ev 1.6747235130111524

OPENEYE_Name (2~{S})-3-[(~{Z},2~{R})-2-hydroxyhenicos-4-enoxy]propane-1,2-diol

SMILES C(=CCC(COCC(CO)O)O)CCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC/C=CC[C@H](COC[C@H](CO)O)O

InChI 1/C24H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)21-28-22-24(27)20-25/h17-18,23-27H,2-16,19-22H2,1H3

InChI_3D 1S/C24H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)21-28-22-24(27)20-25/h17-18,23-27H,2-16,19-22H2,1H3/b18-17-/t23-,24+/m1/s1

AuxInfo 1/0/N:3,6,8,10,12,14,16,18,19,17,15,13,11,9,7,4,1,2,5,20,21,22,23,24,25,26,27,28/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;;s5s21;s20s22;s20;s23;s24;s21s22;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;/rC:;-.5,-.866,0;-8,13.8564,0;-.5,.866,0;0,-1.7321,0;-7.5,12.9904,0;-1,1.7321,0;-7,12.1244,0;-1.5,2.5981,0;-6.5,11.2583,0;-2,3.4641,0;-6,10.3923,0;-2.5,4.3301,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;3,-6.9282,0;1,-3.4641,0;2,-5.1962,0;.5,-2.5981,0;2.5,-6.0622,0;3.5,-7.7942,0;1.366,-2.0981,0;1.634,-6.5622,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;3.433,-6.6782,0;2.567,-7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;.067,-2.8481,0;2.933,-5.8122,0;4,-7.7942,0;1.366,-1.5981,0;1.634,-7.0622,0;

Duplicates ChEBI186896

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186896.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186896.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186896.sdf

Formula	C₂₄H₄₈O₄
MW	400.64
InChIKey	REBNVOWOSSFZOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	25
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.36
logP	5.5348
PSA	69.92
MR	121.578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.13029
PM7_Total_Energy_ev	-4778.44774
PM7_Electronic_Energy_ev	-39267.93712
PM7_Dipole_Debye	2.86121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	1.135
PM7_COSMO_Area_square_ang	531.86
PM7_COSMO_Volue_cubic_ang	590.63
PM7_Electron_Affinity_ev	-1.135
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	10.76
PM7_Global_Hardness_ev	5.38
PM7_Global_Softness_ev	0.18587360594795538
PM7_Chemical_Potential_ev	-4.245
PM7_Electronigativity_ev	4.245
PM7_Back_Donation_Energy_ev	-1.345
PM7_Electrophilicity_ev	1.6747235130111524
OPENEYE_Name	(2~{S})-3-[(~{Z},2~{R})-2-hydroxyhenicos-4-enoxy]propane-1,2-diol
SMILES	C(=CCC(COCC(CO)O)O)CCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC/C=CC[C@H](COC[C@H](CO)O)O
InChI	1/C24H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)21-28-22-24(27)20-25/h17-18,23-27H,2-16,19-22H2,1H3
InChI_3D	1S/C24H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)21-28-22-24(27)20-25/h17-18,23-27H,2-16,19-22H2,1H3/b18-17-/t23-,24+/m1/s1
AuxInfo	1/0/N:3,6,8,10,12,14,16,18,19,17,15,13,11,9,7,4,1,2,5,20,21,22,23,24,25,26,27,28/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;;s5s21;s20s22;s20;s23;s24;s21s22;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;/rC:;-.5,-.866,0;-8,13.8564,0;-.5,.866,0;0,-1.7321,0;-7.5,12.9904,0;-1,1.7321,0;-7,12.1244,0;-1.5,2.5981,0;-6.5,11.2583,0;-2,3.4641,0;-6,10.3923,0;-2.5,4.3301,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;3,-6.9282,0;1,-3.4641,0;2,-5.1962,0;.5,-2.5981,0;2.5,-6.0622,0;3.5,-7.7942,0;1.366,-2.0981,0;1.634,-6.5622,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;3.433,-6.6782,0;2.567,-7.1782,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;.067,-2.8481,0;2.933,-5.8122,0;4,-7.7942,0;1.366,-1.5981,0;1.634,-7.0622,0;
Duplicates	ChEBI186896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186896.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186896.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186896.sdf