CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38592 (12403)

Formula C₂₄H₃₂O₄

MW 384.51

InChIKey QDRXWCAVUNHOGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.81

logP 6.1938

PSA 60.44

MR 112.826

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.41648

PM7_Total_Energy_ev -4561.74126

PM7_Electronic_Energy_ev -36326.61362

PM7_Dipole_Debye 1.13925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.367

PM7_LUMO_Energy_ev -1.81

PM7_COSMO_Area_square_ang 460.29

PM7_COSMO_Volue_cubic_ang 504.8

PM7_Electron_Affinity_ev 1.81

PM7_Ionization_Energy_ev 10.367

PM7_Energy_Gap_ev 8.557

PM7_Global_Hardness_ev 4.2785

PM7_Global_Softness_ev 0.23372677340189318

PM7_Chemical_Potential_ev -6.0885

PM7_Electronigativity_ev 6.0885

PM7_Back_Donation_Energy_ev -1.069625

PM7_Electrophilicity_ev 4.332106141170971

OPENEYE_Name (3-dodecyl-1,4-dioxo-2-naphthyl) acetate

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)OC(=O)C)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2

InChI 1/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3

InChI_3D 1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3

AuxInfo 1/0/N:13,12,15,17,19,21,23,24,22,20,18,16,1,2,3,4,14,11,5,6,9,7,8,10,27,25,26,28/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s11;;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;d7;d8;d11;s10s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3391,2.5081,0;5.205,3.0084,0;13.8664,-5.999,0;4.3408,-.4979,0;13.0004,-5.4989,0;5.2067,-.998,0;12.1345,-4.9988,0;6.0727,-1.4981,0;11.2685,-4.4987,0;6.9387,-1.9982,0;10.4025,-3.9986,0;7.8046,-2.4983,0;9.5366,-3.4985,0;8.6706,-2.9984,0;2.6037,-1.4989,0;2.5985,2.5124,0;3.473,3.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.4551,2.5754,0;4.9549,3.4413,0;5.638,3.2585,0;13.6164,-6.432,0;14.1165,-5.566,0;14.2994,-6.2491,0;4.5908,-.0649,0;4.0907,-.9309,0;13.2505,-5.0659,0;12.7504,-5.9319,0;5.4568,-.565,0;4.9567,-1.431,0;12.3845,-4.5658,0;11.8844,-5.4318,0;6.3228,-1.0651,0;5.8226,-1.9311,0;11.0184,-4.9317,0;11.5186,-4.0657,0;7.1887,-1.5652,0;6.6886,-2.4312,0;10.1525,-4.4316,0;10.6526,-3.5656,0;8.0547,-2.0653,0;7.5546,-2.9313,0;9.2865,-3.9315,0;9.7866,-3.0655,0;8.9207,-2.5654,0;8.4205,-3.4314,0;

Duplicates ChEBI38592

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38592.sdf

Formula	C₂₄H₃₂O₄
MW	384.51
InChIKey	QDRXWCAVUNHOGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.81
logP	6.1938
PSA	60.44
MR	112.826
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.41648
PM7_Total_Energy_ev	-4561.74126
PM7_Electronic_Energy_ev	-36326.61362
PM7_Dipole_Debye	1.13925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.367
PM7_LUMO_Energy_ev	-1.81
PM7_COSMO_Area_square_ang	460.29
PM7_COSMO_Volue_cubic_ang	504.8
PM7_Electron_Affinity_ev	1.81
PM7_Ionization_Energy_ev	10.367
PM7_Energy_Gap_ev	8.557
PM7_Global_Hardness_ev	4.2785
PM7_Global_Softness_ev	0.23372677340189318
PM7_Chemical_Potential_ev	-6.0885
PM7_Electronigativity_ev	6.0885
PM7_Back_Donation_Energy_ev	-1.069625
PM7_Electrophilicity_ev	4.332106141170971
OPENEYE_Name	(3-dodecyl-1,4-dioxo-2-naphthyl) acetate
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)OC(=O)C)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2
InChI	1/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3
InChI_3D	1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3
AuxInfo	1/0/N:13,12,15,17,19,21,23,24,22,20,18,16,1,2,3,4,14,11,5,6,9,7,8,10,27,25,26,28/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s11;;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;d7;d8;d11;s10s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3391,2.5081,0;5.205,3.0084,0;13.8664,-5.999,0;4.3408,-.4979,0;13.0004,-5.4989,0;5.2067,-.998,0;12.1345,-4.9988,0;6.0727,-1.4981,0;11.2685,-4.4987,0;6.9387,-1.9982,0;10.4025,-3.9986,0;7.8046,-2.4983,0;9.5366,-3.4985,0;8.6706,-2.9984,0;2.6037,-1.4989,0;2.5985,2.5124,0;3.473,3.0079,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.4551,2.5754,0;4.9549,3.4413,0;5.638,3.2585,0;13.6164,-6.432,0;14.1165,-5.566,0;14.2994,-6.2491,0;4.5908,-.0649,0;4.0907,-.9309,0;13.2505,-5.0659,0;12.7504,-5.9319,0;5.4568,-.565,0;4.9567,-1.431,0;12.3845,-4.5658,0;11.8844,-5.4318,0;6.3228,-1.0651,0;5.8226,-1.9311,0;11.0184,-4.9317,0;11.5186,-4.0657,0;7.1887,-1.5652,0;6.6886,-2.4312,0;10.1525,-4.4316,0;10.6526,-3.5656,0;8.0547,-2.0653,0;7.5546,-2.9313,0;9.2865,-3.9315,0;9.7866,-3.0655,0;8.9207,-2.5654,0;8.4205,-3.4314,0;
Duplicates	ChEBI38592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38592.sdf