CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186297 (100842)

Formula C₂₄H₄₀O₃

MW 376.58

InChIKey BBSWQSIILCKZHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 20

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7

logP 6.0156

PSA 49.69

MR 118.521

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.10341

PM7_Total_Energy_ev -4372.85871

PM7_Electronic_Energy_ev -31910.18162

PM7_Dipole_Debye 4.49594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.124

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 522.71

PM7_COSMO_Volue_cubic_ang 534.3

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.124

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 2.5937226992218942

OPENEYE_Name (2~{S})-3-[(1~{E},3~{E},5~{E},7~{E},9~{E})-henicosa-1,3,5,7,9-pentaenoxy]propane-1,2-diol

SMILES C(=CC=CC=COCC(CO)O)C=CC=CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/OC[C@H](CO)O

InChI 1/C24H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23-24(26)22-25/h12-21,24-26H,2-11,22-23H2,1H3

InChI_3D 1S/C24H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23-24(26)22-25/h12-21,24-26H,2-11,22-23H2,1H3/b13-12+,15-14+,17-16+,19-18+,21-20+/t24-/m0/s1

AuxInfo 1/0/N:11,13,15,17,19,21,20,18,16,14,12,9,7,5,3,1,2,4,6,8,10,22,23,24,25,26,27/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;s5;s6;w7;w8;;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;s22s23;s22;s24;s10s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;s23;s24;s25;s26;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,1.7321,0;-.5,-4.3301,0;-8.5,11.2583,0;-3.5,2.5981,0;-8,10.3923,0;-4,3.4641,0;-7.5,9.5263,0;-4.5,4.3301,0;-7,8.6603,0;-5,5.1962,0;-6.5,7.7942,0;-5.5,6.0622,0;-6,6.9282,0;-1.5,-7.7942,0;-.5,-6.0622,0;-1,-6.9282,0;-2,-8.6603,0;-1.866,-6.4282,0;0,-5.1962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-1.75,2.1651,0;.5,-3.4641,0;-3.25,1.299,0;-1,-4.3301,0;-8.067,11.5083,0;-8.933,11.0083,0;-8.75,11.6913,0;-3.067,2.8481,0;-3.933,2.3481,0;-8.433,10.1423,0;-7.567,10.6423,0;-3.567,3.7141,0;-4.433,3.2141,0;-7.933,9.2763,0;-7.067,9.7763,0;-4.067,4.5801,0;-4.933,4.0801,0;-7.433,8.4103,0;-6.567,8.9103,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.933,7.5442,0;-6.067,8.0442,0;-5.067,6.3122,0;-5.933,5.8122,0;-6.433,6.6782,0;-5.567,7.1782,0;-1.067,-8.0442,0;-1.933,-7.5442,0;-.933,-5.8122,0;-.067,-6.3122,0;-.567,-7.1782,0;-1.75,-9.0933,0;-2.299,-6.6782,0;

Duplicates ChEBI186297

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186297.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186297.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186297.sdf

Formula	C₂₄H₄₀O₃
MW	376.58
InChIKey	BBSWQSIILCKZHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	20
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7
logP	6.0156
PSA	49.69
MR	118.521
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.10341
PM7_Total_Energy_ev	-4372.85871
PM7_Electronic_Energy_ev	-31910.18162
PM7_Dipole_Debye	4.49594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.124
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	522.71
PM7_COSMO_Volue_cubic_ang	534.3
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.124
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	2.5937226992218942
OPENEYE_Name	(2~{S})-3-[(1~{E},3~{E},5~{E},7~{E},9~{E})-henicosa-1,3,5,7,9-pentaenoxy]propane-1,2-diol
SMILES	C(=CC=CC=COCC(CO)O)C=CC=CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/OC[C@H](CO)O
InChI	1/C24H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23-24(26)22-25/h12-21,24-26H,2-11,22-23H2,1H3
InChI_3D	1S/C24H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-23-24(26)22-25/h12-21,24-26H,2-11,22-23H2,1H3/b13-12+,15-14+,17-16+,19-18+,21-20+/t24-/m0/s1
AuxInfo	1/0/N:11,13,15,17,19,21,20,18,16,14,12,9,7,5,3,1,2,4,6,8,10,22,23,24,25,26,27/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;s5;s6;w7;w8;;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;;;s22s23;s22;s24;s10s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;s23;s24;s25;s26;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,1.7321,0;-.5,-4.3301,0;-8.5,11.2583,0;-3.5,2.5981,0;-8,10.3923,0;-4,3.4641,0;-7.5,9.5263,0;-4.5,4.3301,0;-7,8.6603,0;-5,5.1962,0;-6.5,7.7942,0;-5.5,6.0622,0;-6,6.9282,0;-1.5,-7.7942,0;-.5,-6.0622,0;-1,-6.9282,0;-2,-8.6603,0;-1.866,-6.4282,0;0,-5.1962,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-1.75,.433,0;-1,-2.5981,0;-1.75,2.1651,0;.5,-3.4641,0;-3.25,1.299,0;-1,-4.3301,0;-8.067,11.5083,0;-8.933,11.0083,0;-8.75,11.6913,0;-3.067,2.8481,0;-3.933,2.3481,0;-8.433,10.1423,0;-7.567,10.6423,0;-3.567,3.7141,0;-4.433,3.2141,0;-7.933,9.2763,0;-7.067,9.7763,0;-4.067,4.5801,0;-4.933,4.0801,0;-7.433,8.4103,0;-6.567,8.9103,0;-4.567,5.4462,0;-5.433,4.9462,0;-6.933,7.5442,0;-6.067,8.0442,0;-5.067,6.3122,0;-5.933,5.8122,0;-6.433,6.6782,0;-5.567,7.1782,0;-1.067,-8.0442,0;-1.933,-7.5442,0;-.933,-5.8122,0;-.067,-6.3122,0;-.567,-7.1782,0;-1.75,-9.0933,0;-2.299,-6.6782,0;
Duplicates	ChEBI186297
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186297.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186297.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186297.sdf