CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2812_s0 (841)

Formula C₂₄H₃₈O₅

MW 406.56

InChIKey CVZNKLNAHBTINT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 17

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.56

logP 5.6178

PSA 69.67

MR 117.19

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.80471

PM7_Total_Energy_ev -4937.89323

PM7_Electronic_Energy_ev -45708.4343

PM7_Dipole_Debye 2.06798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.177

PM7_LUMO_Energy_ev -1.902

PM7_COSMO_Area_square_ang 443.53

PM7_COSMO_Volue_cubic_ang 554.58

PM7_Electron_Affinity_ev 1.902

PM7_Ionization_Energy_ev 10.177

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -6.0395

PM7_Electronigativity_ev 6.0395

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 4.407922688821753

OPENEYE_Name [(1~{R})-1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]tetradecyl] acetate

SMILES C1=C(C(=O)C(=CC1=O)OC)CC(CCCCCCCCCCCCC)OC(=O)C

Canonical_SMILES CCCCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C

InChI 1/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3

InChI_3D 1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3/t22-/m1/s1

AuxInfo 1/0/N:9,8,10,12,13,14,15,16,17,18,19,20,21,22,23,1,11,2,7,3,5,24,4,6,27,25,26,28,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;s7;;;s3;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s11s23;d5;d6;d7;s4s10;s7s24;s1;s2;s8;s8;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;s21;s21;s22;s22;s23;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.6076,4.2296,0;-2.1102,5.0971,0;-9.0693,-8.7799,0;2.3886,3.3732,0;-1.735,2.0001,0;-8.5718,-7.9124,0;-8.0744,-7.0449,0;-7.5769,-6.1774,0;-7.0795,-5.3099,0;-6.582,-4.4424,0;-6.0846,-3.5749,0;-5.5872,-2.7074,0;-5.0897,-1.8399,0;-4.5923,-.9724,0;-4.0948,-.1049,0;-3.5974,.7626,0;-3.0999,1.6301,0;-2.6025,2.4976,0;0,-1,0;0,3.0104,0;-3.6076,4.2267,0;2.3856,2.3732,0;-2.1051,3.3651,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5439,5.3458,0;-1.8614,5.5309,0;-1.6764,4.8484,0;-9.503,-8.5311,0;-8.6355,-9.0286,0;-9.318,-9.2136,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-8.1381,-8.1611,0;-9.0056,-7.6637,0;-7.6406,-7.2936,0;-8.5081,-6.7962,0;-7.1432,-6.4261,0;-8.0107,-5.9287,0;-6.6457,-5.5586,0;-7.5132,-5.0612,0;-6.1483,-4.6911,0;-7.0158,-4.1937,0;-5.6508,-3.8236,0;-6.5183,-3.3262,0;-5.1534,-2.9561,0;-6.0209,-2.4587,0;-4.656,-2.0886,0;-5.5235,-1.5912,0;-4.1585,-1.2211,0;-5.026,-.7237,0;-3.6611,-.3536,0;-4.5286,.1438,0;-3.1636,.5139,0;-4.0311,1.0113,0;-2.6662,1.3814,0;-3.5337,1.8788,0;-3.0362,2.7463,0;

Duplicates ChEBI2812_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2812_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2812_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2812_s0.sdf

Formula	C₂₄H₃₈O₅
MW	406.56
InChIKey	CVZNKLNAHBTINT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	17
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.56
logP	5.6178
PSA	69.67
MR	117.19
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.80471
PM7_Total_Energy_ev	-4937.89323
PM7_Electronic_Energy_ev	-45708.4343
PM7_Dipole_Debye	2.06798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.177
PM7_LUMO_Energy_ev	-1.902
PM7_COSMO_Area_square_ang	443.53
PM7_COSMO_Volue_cubic_ang	554.58
PM7_Electron_Affinity_ev	1.902
PM7_Ionization_Energy_ev	10.177
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-6.0395
PM7_Electronigativity_ev	6.0395
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	4.407922688821753
OPENEYE_Name	[(1~{R})-1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]tetradecyl] acetate
SMILES	C1=C(C(=O)C(=CC1=O)OC)CC(CCCCCCCCCCCCC)OC(=O)C
Canonical_SMILES	CCCCCCCCCCCCC[C@H](CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
InChI	1/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3
InChI_3D	1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3/t22-/m1/s1
AuxInfo	1/0/N:9,8,10,12,13,14,15,16,17,18,19,20,21,22,23,1,11,2,7,3,5,24,4,6,27,25,26,28,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;;s7;;;s3;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s11s23;d5;d6;d7;s4s10;s7s24;s1;s2;s8;s8;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;s21;s21;s22;s22;s23;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.6076,4.2296,0;-2.1102,5.0971,0;-9.0693,-8.7799,0;2.3886,3.3732,0;-1.735,2.0001,0;-8.5718,-7.9124,0;-8.0744,-7.0449,0;-7.5769,-6.1774,0;-7.0795,-5.3099,0;-6.582,-4.4424,0;-6.0846,-3.5749,0;-5.5872,-2.7074,0;-5.0897,-1.8399,0;-4.5923,-.9724,0;-4.0948,-.1049,0;-3.5974,.7626,0;-3.0999,1.6301,0;-2.6025,2.4976,0;0,-1,0;0,3.0104,0;-3.6076,4.2267,0;2.3856,2.3732,0;-2.1051,3.3651,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5439,5.3458,0;-1.8614,5.5309,0;-1.6764,4.8484,0;-9.503,-8.5311,0;-8.6355,-9.0286,0;-9.318,-9.2136,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-8.1381,-8.1611,0;-9.0056,-7.6637,0;-7.6406,-7.2936,0;-8.5081,-6.7962,0;-7.1432,-6.4261,0;-8.0107,-5.9287,0;-6.6457,-5.5586,0;-7.5132,-5.0612,0;-6.1483,-4.6911,0;-7.0158,-4.1937,0;-5.6508,-3.8236,0;-6.5183,-3.3262,0;-5.1534,-2.9561,0;-6.0209,-2.4587,0;-4.656,-2.0886,0;-5.5235,-1.5912,0;-4.1585,-1.2211,0;-5.026,-.7237,0;-3.6611,-.3536,0;-4.5286,.1438,0;-3.1636,.5139,0;-4.0311,1.0113,0;-2.6662,1.3814,0;-3.5337,1.8788,0;-3.0362,2.7463,0;
Duplicates	ChEBI2812_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2812_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2812_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2812_s0.sdf