CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187804 (102204)

Formula C₂₄H₂₄O₇

MW 424.45

InChIKey XHVZTOPSHYLRFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.6786

PSA 76.36

MR 118.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.89767

PM7_Total_Energy_ev -5336.2597

PM7_Electronic_Energy_ev -45419.08062

PM7_Dipole_Debye 2.8259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.603

PM7_LUMO_Energy_ev -0.652

PM7_COSMO_Area_square_ang 422.72

PM7_COSMO_Volue_cubic_ang 494.58

PM7_Electron_Affinity_ev 0.652

PM7_Ionization_Energy_ev 8.603

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 2.6932154760407494

OPENEYE_Name 8-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dimethyl-pyrano[2,3-f]chromen-10-one

SMILES c1cc(c(cc1c2cc(=O)c3c4c(c(c(c3o2)OC)OC)C=CC(O4)(C)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c1c2OC(C)(C)C=C1)OC

InChI 1/C24H24O7/c1-24(2)10-9-14-20(31-24)19-15(25)12-17(30-22(19)23(29-6)21(14)28-5)13-7-8-16(26-3)18(11-13)27-4/h7-12H,1-6H3

InChI_3D 1S/C24H24O7/c1-24(2)10-9-14-20(31-24)19-15(25)12-17(30-22(19)23(29-6)21(14)28-5)13-7-8-16(26-3)18(11-13)27-4/h7-12H,1-6H3

AuxInfo 1/0/N:19,20,21,22,23,24,1,2,13,15,3,14,4,6,17,9,16,10,5,7,11,8,12,18,25,28,29,30,31,26,27/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;d5s6;s5;s2;s3d9;d6;d8s11;s6;;d13;s4d14;s5s14;s15;s18;s18;;;;;d17;s8s16;s7s18;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-6.5487,-.8274,0;-7.5487,-.8248,0;-6.5392,.9077,0;-6.0414,.0345,0;-3.0336,.0142,0;-1.5126,.8788,0;-2.0212,.0035,0;-3.5316,.888,0;-8.0465,.0485,0;-7.5443,.9192,0;-2.0126,1.7601,0;-3.0211,1.761,0;-.5031,.8809,0;-4.5433,-.8462,0;;-5.0414,.0275,0;-3.5356,-.8539,0;-.5086,-.8754,0;1.1337,-1.48,0;-.6868,-1.8594,0;-9.5487,-.8137,0;-9.0395,1.7935,0;-2.0053,3.4921,0;-4.5183,2.6318,0;-3.0392,-1.722,0;-4.5316,.8935,0;-1.5202,-.8698,0;-9.0465,.0511,0;-8.0395,1.788,0;-1.509,2.624,0;-3.5183,2.6286,0;-6.301,-1.2617,0;-7.8004,-1.2568,0;-6.2855,1.3386,0;-.2525,1.3136,0;-4.7961,-1.2776,0;.5,-.0019,0;.9609,-1.9492,0;1.3064,-1.0107,0;1.6029,-1.6527,0;-.1948,-1.9485,0;-1.1788,-1.7703,0;-.7759,-2.3514,0;-9.1163,-1.0648,0;-9.9811,-.5626,0;-9.7998,-1.246,0;-9.0422,1.2935,0;-9.0367,2.2935,0;-9.5395,1.7962,0;-2.4394,3.244,0;-2.2535,3.9262,0;-1.5712,3.7403,0;-4.5199,2.1318,0;-4.5167,3.1318,0;-5.0183,2.6335,0;

Duplicates ChEBI187804

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187804.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187804.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187804.sdf

Formula	C₂₄H₂₄O₇
MW	424.45
InChIKey	XHVZTOPSHYLRFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.6786
PSA	76.36
MR	118.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.89767
PM7_Total_Energy_ev	-5336.2597
PM7_Electronic_Energy_ev	-45419.08062
PM7_Dipole_Debye	2.8259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.603
PM7_LUMO_Energy_ev	-0.652
PM7_COSMO_Area_square_ang	422.72
PM7_COSMO_Volue_cubic_ang	494.58
PM7_Electron_Affinity_ev	0.652
PM7_Ionization_Energy_ev	8.603
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	2.6932154760407494
OPENEYE_Name	8-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2,2-dimethyl-pyrano[2,3-f]chromen-10-one
SMILES	c1cc(c(cc1c2cc(=O)c3c4c(c(c(c3o2)OC)OC)C=CC(O4)(C)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c1c2OC(C)(C)C=C1)OC
InChI	1/C24H24O7/c1-24(2)10-9-14-20(31-24)19-15(25)12-17(30-22(19)23(29-6)21(14)28-5)13-7-8-16(26-3)18(11-13)27-4/h7-12H,1-6H3
InChI_3D	1S/C24H24O7/c1-24(2)10-9-14-20(31-24)19-15(25)12-17(30-22(19)23(29-6)21(14)28-5)13-7-8-16(26-3)18(11-13)27-4/h7-12H,1-6H3
AuxInfo	1/0/N:19,20,21,22,23,24,1,2,13,15,3,14,4,6,17,9,16,10,5,7,11,8,12,18,25,28,29,30,31,26,27/E:(1,2)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;d5s6;s5;s2;s3d9;d6;d8s11;s6;;d13;s4d14;s5s14;s15;s18;s18;;;;;d17;s8s16;s7s18;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:-6.5487,-.8274,0;-7.5487,-.8248,0;-6.5392,.9077,0;-6.0414,.0345,0;-3.0336,.0142,0;-1.5126,.8788,0;-2.0212,.0035,0;-3.5316,.888,0;-8.0465,.0485,0;-7.5443,.9192,0;-2.0126,1.7601,0;-3.0211,1.761,0;-.5031,.8809,0;-4.5433,-.8462,0;;-5.0414,.0275,0;-3.5356,-.8539,0;-.5086,-.8754,0;1.1337,-1.48,0;-.6868,-1.8594,0;-9.5487,-.8137,0;-9.0395,1.7935,0;-2.0053,3.4921,0;-4.5183,2.6318,0;-3.0392,-1.722,0;-4.5316,.8935,0;-1.5202,-.8698,0;-9.0465,.0511,0;-8.0395,1.788,0;-1.509,2.624,0;-3.5183,2.6286,0;-6.301,-1.2617,0;-7.8004,-1.2568,0;-6.2855,1.3386,0;-.2525,1.3136,0;-4.7961,-1.2776,0;.5,-.0019,0;.9609,-1.9492,0;1.3064,-1.0107,0;1.6029,-1.6527,0;-.1948,-1.9485,0;-1.1788,-1.7703,0;-.7759,-2.3514,0;-9.1163,-1.0648,0;-9.9811,-.5626,0;-9.7998,-1.246,0;-9.0422,1.2935,0;-9.0367,2.2935,0;-9.5395,1.7962,0;-2.4394,3.244,0;-2.2535,3.9262,0;-1.5712,3.7403,0;-4.5199,2.1318,0;-4.5167,3.1318,0;-5.0183,2.6335,0;
Duplicates	ChEBI187804
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187804.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187804.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187804.sdf