CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34680 (11164)

Formula C₁₈H₂₆O₄

MW 306.4

InChIKey IPKKHRVROFYTEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 4.3806

PSA 52.6

MR 87.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.6122

PM7_Total_Energy_ev -3743.95533

PM7_Electronic_Energy_ev -29599.4929

PM7_Dipole_Debye 0.15001

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.281

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 342.89

PM7_COSMO_Volue_cubic_ang 410.18

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 10.281

PM7_Energy_Gap_ev 9.472

PM7_Global_Hardness_ev 4.736

PM7_Global_Softness_ev 0.21114864864864866

PM7_Chemical_Potential_ev -5.545

PM7_Electronigativity_ev 5.545

PM7_Back_Donation_Energy_ev -1.184

PM7_Electrophilicity_ev 3.246096389358108

OPENEYE_Name dipentyl benzene-1,2-dicarboxylate

SMILES c1ccc(c(c1)C(=O)OCCCCC)C(=O)OCCCCC

Canonical_SMILES CCCCCOC(=O)c1ccccc1C(=O)OCCCCC

InChI 1/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

InChI_3D 1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

AuxInfo 1/0/N:9,10,11,12,13,14,1,2,15,16,3,4,17,18,5,6,7,8,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:48nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s12;s13;s14;s15;s16;d7;d8;s7s17;s8s18;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.7604,0;6.937,3.9848,0;-5.1962,1.7604,0;6.0695,3.4874,0;-4.3301,2.2604,0;5.202,2.9899,0;-3.4641,2.7604,0;4.3345,2.4925,0;-2.5981,3.2604,0;3.467,1.995,0;-1.7321,3.7604,0;1.7379,3.0001,0;.866,4.2604,0;2.5995,1.4976,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.6883,4.4186,0;7.1857,3.5511,0;7.3708,4.2335,0;-5.4462,2.1934,0;-4.9462,1.3274,0;-5.6292,1.5104,0;5.8208,3.9211,0;6.3183,3.0536,0;-4.0801,1.8274,0;-4.5801,2.6934,0;4.9533,3.4237,0;5.4508,2.5562,0;-3.2141,2.3274,0;-3.7141,3.1934,0;4.0858,2.9262,0;4.5833,2.0587,0;-2.3481,2.8274,0;-2.8481,3.6934,0;3.2183,2.4288,0;3.7158,1.5613,0;-1.4821,3.3274,0;-1.9821,4.1934,0;

Duplicates ChEBI34680

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34680.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34680.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34680.sdf

Formula	C₁₈H₂₆O₄
MW	306.4
InChIKey	IPKKHRVROFYTEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	4.3806
PSA	52.6
MR	87.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.6122
PM7_Total_Energy_ev	-3743.95533
PM7_Electronic_Energy_ev	-29599.4929
PM7_Dipole_Debye	0.15001
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.281
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	342.89
PM7_COSMO_Volue_cubic_ang	410.18
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	10.281
PM7_Energy_Gap_ev	9.472
PM7_Global_Hardness_ev	4.736
PM7_Global_Softness_ev	0.21114864864864866
PM7_Chemical_Potential_ev	-5.545
PM7_Electronigativity_ev	5.545
PM7_Back_Donation_Energy_ev	-1.184
PM7_Electrophilicity_ev	3.246096389358108
OPENEYE_Name	dipentyl benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCCCCC)C(=O)OCCCCC
Canonical_SMILES	CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
InChI	1/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
InChI_3D	1S/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,13,14,1,2,15,16,3,4,17,18,5,6,7,8,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:48nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s12;s13;s14;s15;s16;d7;d8;s7s17;s8s18;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.7604,0;6.937,3.9848,0;-5.1962,1.7604,0;6.0695,3.4874,0;-4.3301,2.2604,0;5.202,2.9899,0;-3.4641,2.7604,0;4.3345,2.4925,0;-2.5981,3.2604,0;3.467,1.995,0;-1.7321,3.7604,0;1.7379,3.0001,0;.866,4.2604,0;2.5995,1.4976,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;6.6883,4.4186,0;7.1857,3.5511,0;7.3708,4.2335,0;-5.4462,2.1934,0;-4.9462,1.3274,0;-5.6292,1.5104,0;5.8208,3.9211,0;6.3183,3.0536,0;-4.0801,1.8274,0;-4.5801,2.6934,0;4.9533,3.4237,0;5.4508,2.5562,0;-3.2141,2.3274,0;-3.7141,3.1934,0;4.0858,2.9262,0;4.5833,2.0587,0;-2.3481,2.8274,0;-2.8481,3.6934,0;3.2183,2.4288,0;3.7158,1.5613,0;-1.4821,3.3274,0;-1.9821,4.1934,0;
Duplicates	ChEBI34680
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34680.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34680.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34680.sdf