CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183715 (98498)

Formula C₂₁H₁₈O₄

MW 334.37

InChIKey DPAGRPSAFDXQDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.6528

PSA 48.67

MR 98.533

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.10725

PM7_Total_Energy_ev -4002.12963

PM7_Electronic_Energy_ev -30713.77021

PM7_Dipole_Debye 5.4986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 347.46

PM7_COSMO_Volue_cubic_ang 394.81

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 8.107

PM7_Global_Hardness_ev 4.0535

PM7_Global_Softness_ev 0.2467003823855927

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -1.013375

PM7_Electrophilicity_ev 2.9610337054397435

OPENEYE_Name 5-methoxy-8,8-dimethyl-2-phenyl-pyrano[2,3-h]chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c4c(cc3OC)OC(C=C4)(C)C

Canonical_SMILES COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)c1ccccc1

InChI 1/C21H18O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3

InChI_3D 1S/C21H18O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,13,15,14,6,7,8,17,16,10,12,9,11,18,22,25,23,24/E:(1,2)(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;d8s9;s6d9;s8;;d13;s7d14;s9s14;s15;s18;s18;;d17;s11s16;s10s18;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.0241,-3.4709,0;-1.521,-2.603,0;-.0241,-3.4803,0;-1.0127,-1.7358,0;.4841,-2.6131,0;3.0288,1.7326,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;1.653,4.1163,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.1502,3.2519,0;-1.277,-3.9022,0;-2.021,-2.6005,0;.2224,-3.9153,0;-1.2611,-1.3019,0;.9841,-2.6179,0;3.2806,2.1646,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;2.0852,3.8649,0;1.9044,4.5485,0;1.2208,4.3677,0;

Duplicates ChEBI183715

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183715.sdf

Formula	C₂₁H₁₈O₄
MW	334.37
InChIKey	DPAGRPSAFDXQDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.6528
PSA	48.67
MR	98.533
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.10725
PM7_Total_Energy_ev	-4002.12963
PM7_Electronic_Energy_ev	-30713.77021
PM7_Dipole_Debye	5.4986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	347.46
PM7_COSMO_Volue_cubic_ang	394.81
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	8.107
PM7_Global_Hardness_ev	4.0535
PM7_Global_Softness_ev	0.2467003823855927
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-1.013375
PM7_Electrophilicity_ev	2.9610337054397435
OPENEYE_Name	5-methoxy-8,8-dimethyl-2-phenyl-pyrano[2,3-h]chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c4c(cc3OC)OC(C=C4)(C)C
Canonical_SMILES	COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)c1ccccc1
InChI	1/C21H18O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3
InChI_3D	1S/C21H18O4/c1-21(2)10-9-14-17(25-21)12-18(23-3)19-15(22)11-16(24-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,13,15,14,6,7,8,17,16,10,12,9,11,18,22,25,23,24/E:(1,2)(5,6)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s8;d8s9;s6d9;s8;;d13;s7d14;s9s14;s15;s18;s18;;d17;s11s16;s10s18;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-1.0241,-3.4709,0;-1.521,-2.603,0;-.0241,-3.4803,0;-1.0127,-1.7358,0;.4841,-2.6131,0;3.0288,1.7326,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;3.5212,-.8973,0;;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;5.0414,-.0275,0;5.81,.6122,0;6.3782,-1.1569,0;1.653,4.1163,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;1.1502,3.2519,0;-1.277,-3.9022,0;-2.021,-2.6005,0;.2224,-3.9153,0;-1.2611,-1.3019,0;.9841,-2.6179,0;3.2806,2.1646,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;2.0852,3.8649,0;1.9044,4.5485,0;1.2208,4.3677,0;
Duplicates	ChEBI183715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183715.sdf