CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185879 (100465)

Formula C₂₃H₂₄O₆

MW 396.44

InChIKey MYVVQLOQHTYUSA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.4983

PSA 74.22

MR 111.869

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.93553

PM7_Total_Energy_ev -4918.82808

PM7_Electronic_Energy_ev -40373.86509

PM7_Dipole_Debye 4.13972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 407.59

PM7_COSMO_Volue_cubic_ang 480.17

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 2.4920001257861637

OPENEYE_Name (~{E})-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one

SMILES c1cc(c(cc1C=CC(=O)c2c3c(c(cc2O)OC)C=CC(O3)(C)C)OC)OC

Canonical_SMILES COc1ccc(cc1OC)/C=C/C(=O)c1c(O)cc(c2c1OC(C)(C)C=C2)OC

InChI 1/C23H24O6/c1-23(2)11-10-15-19(27-4)13-17(25)21(22(15)29-23)16(24)8-6-14-7-9-18(26-3)20(12-14)28-5/h6-13,25H,1-5H3

InChI_3D 1S/C23H24O6/c1-23(2)11-10-15-19(27-4)13-17(25)21(22(15)29-23)16(24)8-6-14-7-9-18(26-3)20(12-14)28-5/h6-13,25H,1-5H3/b8-6+

AuxInfo 1/0/N:19,20,21,23,22,15,1,16,2,13,14,3,4,6,5,17,12,9,11,10,7,8,18,24,26,27,29,28,25/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d5s7;s2;s3d9;d4s5;s4d7;s5;d13;s6;w15;s7s16;s14;s18;s18;;;;d17;s8s18;s12;s9s21;s10s22;s11s23;s1;s2;s3;s4;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:-1.7317,4.0141,0;-2.6001,4.5101,0;-.8669,5.5184,0;;1.736,-.0012,0;-.8651,4.5132,0;.868,1.5138,0;1.7374,1.0057,0;-2.6019,5.5153,0;-1.7353,6.0245,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.0011,4.0135,0;.0014,3.0135,0;.8676,2.5138,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-4.3339,5.507,0;-2.6041,7.523,0;1.7329,-2.7483,0;1.7335,3.0141,0;2.6052,1.5109,0;-.8675,1.5031,0;-3.4703,6.0111,0;-1.7371,7.0245,0;.8671,-2.2478,0;-1.7308,3.5141,0;-3.0323,4.2587,0;-.4336,5.7679,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;.434,4.2636,0;-.4315,2.7633,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-4.0819,5.0752,0;-4.586,5.9389,0;-4.7658,5.255,0;-2.3548,7.9564,0;-2.8533,7.0895,0;-3.0375,7.7722,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.2998,1.2518,0;

Duplicates ChEBI185879

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185879.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185879.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185879.sdf

Formula	C₂₃H₂₄O₆
MW	396.44
InChIKey	MYVVQLOQHTYUSA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.4983
PSA	74.22
MR	111.869
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.93553
PM7_Total_Energy_ev	-4918.82808
PM7_Electronic_Energy_ev	-40373.86509
PM7_Dipole_Debye	4.13972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	407.59
PM7_COSMO_Volue_cubic_ang	480.17
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	2.4920001257861637
OPENEYE_Name	(~{E})-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-5-methoxy-2,2-dimethyl-chromen-8-yl)prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2c3c(c(cc2O)OC)C=CC(O3)(C)C)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)/C=C/C(=O)c1c(O)cc(c2c1OC(C)(C)C=C2)OC
InChI	1/C23H24O6/c1-23(2)11-10-15-19(27-4)13-17(25)21(22(15)29-23)16(24)8-6-14-7-9-18(26-3)20(12-14)28-5/h6-13,25H,1-5H3
InChI_3D	1S/C23H24O6/c1-23(2)11-10-15-19(27-4)13-17(25)21(22(15)29-23)16(24)8-6-14-7-9-18(26-3)20(12-14)28-5/h6-13,25H,1-5H3/b8-6+
AuxInfo	1/0/N:19,20,21,23,22,15,1,16,2,13,14,3,4,6,5,17,12,9,11,10,7,8,18,24,26,27,29,28,25/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d5s7;s2;s3d9;d4s5;s4d7;s5;d13;s6;w15;s7s16;s14;s18;s18;;;;d17;s8s18;s12;s9s21;s10s22;s11s23;s1;s2;s3;s4;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:-1.7317,4.0141,0;-2.6001,4.5101,0;-.8669,5.5184,0;;1.736,-.0012,0;-.8651,4.5132,0;.868,1.5138,0;1.7374,1.0057,0;-2.6019,5.5153,0;-1.7353,6.0245,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.0011,4.0135,0;.0014,3.0135,0;.8676,2.5138,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-4.3339,5.507,0;-2.6041,7.523,0;1.7329,-2.7483,0;1.7335,3.0141,0;2.6052,1.5109,0;-.8675,1.5031,0;-3.4703,6.0111,0;-1.7371,7.0245,0;.8671,-2.2478,0;-1.7308,3.5141,0;-3.0323,4.2587,0;-.4336,5.7679,0;-.4327,-.2506,0;2.6012,-1.0032,0;3.9084,-.2548,0;.434,4.2636,0;-.4315,2.7633,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-4.0819,5.0752,0;-4.586,5.9389,0;-4.7658,5.255,0;-2.3548,7.9564,0;-2.8533,7.0895,0;-3.0375,7.7722,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-1.2998,1.2518,0;
Duplicates	ChEBI185879
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185879.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185879.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185879.sdf