CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185205_s0 (99861)

Formula C₁₈H₁₄O₆

MW 326.3

InChIKey TXTGITRXQUOAJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.217

PSA 89.13

MR 87.361

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.33136

PM7_Total_Energy_ev -4170.763

PM7_Electronic_Energy_ev -30205.61048

PM7_Dipole_Debye 4.66931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 314.56

PM7_COSMO_Volue_cubic_ang 349.16

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -5.061

PM7_Electronigativity_ev 5.061

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 3.2161879708689103

OPENEYE_Name (6~{S})-9,11-dihydroxy-6-methoxy-10-methyl-6~{H}-chromeno[3,4-b]chromen-12-one

SMILES c1ccc2c(c1)-c3c(=O)c4c(cc(c(c4O)C)O)oc3C(O2)OC

Canonical_SMILES CO[C@H]1Oc2ccccc2c2c1oc1cc(O)c(c(c1c2=O)O)C

InChI 1/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3

InChI_3D 1S/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:17,18,1,2,3,4,5,8,6,11,9,10,13,7,12,14,15,16,22,23,19,24,20,21/rA:38cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;;d4s6;d5s7;s5d8;d7s8;s6;s7s13;d13;s15;s8;;d14;s10s15;s9s16;s11;s12;s16s18;s1;s2;s3;s4;s5;s16;s17;s17;s17;s18;s18;s18;s22;s23;/rC:-.874,.5136,0;;-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-2.6308,-1.4988,0;-3.5031,-.9878,0;-2.6355,-2.5051,0;-1.771,-3.0096,0;-7.6337,-.6209,0;-.4954,-4.55,0;-3.5002,.0122,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-6.9809,-3.0014,0;-5.2449,.0182,0;-1.1332,-3.7798,0;-.8696,1.0136,0;.4353,.2461,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-2.0945,-3.3908,0;-7.8824,-1.0546,0;-7.385,-.1871,0;-8.0675,-.3722,0;-.8804,-4.8689,0;-.1103,-4.2311,0;-.1764,-4.9351,0;-6.9802,-3.5014,0;-5.6779,.2682,0;

Duplicates ChEBI185205_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185205_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185205_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185205_s0.sdf

Formula	C₁₈H₁₄O₆
MW	326.3
InChIKey	TXTGITRXQUOAJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.217
PSA	89.13
MR	87.361
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.33136
PM7_Total_Energy_ev	-4170.763
PM7_Electronic_Energy_ev	-30205.61048
PM7_Dipole_Debye	4.66931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	314.56
PM7_COSMO_Volue_cubic_ang	349.16
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-5.061
PM7_Electronigativity_ev	5.061
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	3.2161879708689103
OPENEYE_Name	(6~{S})-9,11-dihydroxy-6-methoxy-10-methyl-6~{H}-chromeno[3,4-b]chromen-12-one
SMILES	c1ccc2c(c1)-c3c(=O)c4c(cc(c(c4O)C)O)oc3C(O2)OC
Canonical_SMILES	CO[C@H]1Oc2ccccc2c2c1oc1cc(O)c(c(c1c2=O)O)C
InChI	1/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3
InChI_3D	1S/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:17,18,1,2,3,4,5,8,6,11,9,10,13,7,12,14,15,16,22,23,19,24,20,21/rA:38cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;;;d4s6;d5s7;s5d8;d7s8;s6;s7s13;d13;s15;s8;;d14;s10s15;s9s16;s11;s12;s16s18;s1;s2;s3;s4;s5;s16;s17;s17;s17;s18;s18;s18;s22;s23;/rC:-.874,.5136,0;;-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-1.7617,-.9968,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-5.2449,-.9818,0;-2.6308,-1.4988,0;-3.5031,-.9878,0;-2.6355,-2.5051,0;-1.771,-3.0096,0;-7.6337,-.6209,0;-.4954,-4.55,0;-3.5002,.0122,0;-3.5117,-3.0056,0;-.8964,-2.5132,0;-6.9809,-3.0014,0;-5.2449,.0182,0;-1.1332,-3.7798,0;-.8696,1.0136,0;.4353,.2461,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-2.0945,-3.3908,0;-7.8824,-1.0546,0;-7.385,-.1871,0;-8.0675,-.3722,0;-.8804,-4.8689,0;-.1103,-4.2311,0;-.1764,-4.9351,0;-6.9802,-3.5014,0;-5.6779,.2682,0;
Duplicates	ChEBI185205_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185205_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185205_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185205_s0.sdf