CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192602 (106159)

Formula C₂₄H₁₈O₄

MW 370.4

InChIKey XIVHZFXLBCCFQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 4.9

logP 4.607

PSA 52.6

MR 106.834

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.59037

PM7_Total_Energy_ev -4369.96203

PM7_Electronic_Energy_ev -34188.22466

PM7_Dipole_Debye 2.66717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 380.03

PM7_COSMO_Volue_cubic_ang 436.72

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.9239834105879483

OPENEYE_Name (~{Z})-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-diphenyl-but-2-ene-1,4-dione

SMILES c1ccc(cc1)C(=CC(=O)c2ccc3c(c2)OCCO3)C(=O)c4ccccc4

Canonical_SMILES O=C(c1ccc2c(c1)OCCO2)/C=C(C(=O)c1ccccc1)/c1ccccc1

InChI 1/C24H18O4/c25-21(19-11-12-22-23(15-19)28-14-13-27-22)16-20(17-7-3-1-4-8-17)24(26)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2

InChI_3D 1S/C24H18O4/c25-21(19-11-12-22-23(15-19)28-14-13-27-22)16-20(17-7-3-1-4-8-17)24(26)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2/b20-16-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,23,24,13,19,14,15,16,20,22,17,18,21,26,25,27,28/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;;s14w19;s15s20;s16s19;;s23;d21;d22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s23;s23;s24;s24;/rC:-4.9885,-1.1326,0;1.5315,-5.8837,0;-4.99,-2.1326,0;-4.1246,-.6288,0;1.533,-4.8837,0;.6676,-6.3875,0;-4.1187,-2.634,0;-3.2534,-1.1302,0;.6617,-4.3823,0;-.2036,-5.8861,0;;.8679,.5078,0;.8679,-1.5035,0;-3.246,-2.1353,0;-.211,-4.881,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.8639,-2.5069,0;-1.7292,-3.0082,0;-1.7278,-4.0082,0;-.8653,-1.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.5931,-4.5094,0;-1.732,-1.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;-5.4218,-.8832,0;1.9649,-6.1331,0;-5.423,-2.3826,0;-4.126,-.1288,0;1.966,-4.6337,0;.669,-6.8875,0;-4.1195,-3.134,0;-2.8214,-.8783,0;.6625,-3.8823,0;-.6356,-6.138,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.4305,-2.7563,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;

Duplicates ChEBI192602

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192602.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192602.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192602.sdf

Formula	C₂₄H₁₈O₄
MW	370.4
InChIKey	XIVHZFXLBCCFQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	4.9
logP	4.607
PSA	52.6
MR	106.834
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.59037
PM7_Total_Energy_ev	-4369.96203
PM7_Electronic_Energy_ev	-34188.22466
PM7_Dipole_Debye	2.66717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	380.03
PM7_COSMO_Volue_cubic_ang	436.72
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.9239834105879483
OPENEYE_Name	(~{Z})-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-diphenyl-but-2-ene-1,4-dione
SMILES	c1ccc(cc1)C(=CC(=O)c2ccc3c(c2)OCCO3)C(=O)c4ccccc4
Canonical_SMILES	O=C(c1ccc2c(c1)OCCO2)/C=C(C(=O)c1ccccc1)/c1ccccc1
InChI	1/C24H18O4/c25-21(19-11-12-22-23(15-19)28-14-13-27-22)16-20(17-7-3-1-4-8-17)24(26)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2
InChI_3D	1S/C24H18O4/c25-21(19-11-12-22-23(15-19)28-14-13-27-22)16-20(17-7-3-1-4-8-17)24(26)18-9-5-2-6-10-18/h1-12,15-16H,13-14H2/b20-16-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,23,24,13,19,14,15,16,20,22,17,18,21,26,25,27,28/E:(3,4)(5,6)(7,8)(9,10)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11d13;s12;s13d17;;s14w19;s15s20;s16s19;;s23;d21;d22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s23;s23;s24;s24;/rC:-4.9885,-1.1326,0;1.5315,-5.8837,0;-4.99,-2.1326,0;-4.1246,-.6288,0;1.533,-4.8837,0;.6676,-6.3875,0;-4.1187,-2.634,0;-3.2534,-1.1302,0;.6617,-4.3823,0;-.2036,-5.8861,0;;.8679,.5078,0;.8679,-1.5035,0;-3.246,-2.1353,0;-.211,-4.881,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-.8639,-2.5069,0;-1.7292,-3.0082,0;-1.7278,-4.0082,0;-.8653,-1.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.5931,-4.5094,0;-1.732,-1.0082,0;2.6012,.5067,0;2.6038,-1.5046,0;-5.4218,-.8832,0;1.9649,-6.1331,0;-5.423,-2.3826,0;-4.126,-.1288,0;1.966,-4.6337,0;.669,-6.8875,0;-4.1195,-3.134,0;-2.8214,-.8783,0;.6625,-3.8823,0;-.6356,-6.138,0;-.4337,.2487,0;.8679,1.0078,0;.8677,-2.0035,0;-.4305,-2.7563,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;
Duplicates	ChEBI192602
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192602.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192602.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192602.sdf