CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184485_s0 (99196)

Formula C₂₃H₂₄O₇

MW 412.44

InChIKey GHBZHAWROFXWAR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 3.142

PSA 94.45

MR 109.651

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.46933

PM7_Total_Energy_ev -5214.61447

PM7_Electronic_Energy_ev -44573.09947

PM7_Dipole_Debye 2.96153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 402.09

PM7_COSMO_Volue_cubic_ang 477.16

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 2.7200173745173744

OPENEYE_Name (6~{a}~{S},12~{a}~{R})-9,12~{a}-dihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6~{a}-dihydrochromeno[3,4-b]chromen-12-one

SMILES c1cc(c(c2c1C(=O)C3(c4cc(c(cc4OCC3O2)OC)OC)O)CC=C(C)C)O

Canonical_SMILES COc1cc2c(cc1OC)OC[C@H]1[C@@]2(O)C(=O)c2c(O1)c(CC=C(C)C)c(cc2)O

InChI 1/C23H24O7/c1-12(2)5-6-13-16(24)8-7-14-21(13)30-20-11-29-17-10-19(28-4)18(27-3)9-15(17)23(20,26)22(14)25/h5,7-10,20,24,26H,6,11H2,1-4H3

InChI_3D 1S/C23H24O7/c1-12(2)5-6-13-16(24)8-7-14-21(13)30-20-11-29-17-10-19(28-4)18(27-3)9-15(17)23(20,26)22(14)25/h5,7-10,20,24,26H,6,11H2,1-4H3/t20-,23+/m0/s1

AuxInfo 1/0/N:19,20,21,22,14,23,1,2,3,4,16,15,7,5,6,10,8,11,12,17,9,13,18,27,24,28,29,30,25,26/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;d4s6;d5s7;s2d7;s3;s4d11;s5;;d14;;s16;s6s13s17;s15;s15;;;s7s14;d13;s8s16;s9s17;s10;s18;s11s21;s12s22;s1;s2;s3;s4;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-1.7588,.0143,0;-.0106,-1.0132,0;-4.3742,-1.4914,0;-1.7617,-.9968,0;-5.2449,-2.9996,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-.874,.5136,0;;-3.5031,-.9878,0;-5.2428,-4.9996,0;-6.1083,-5.5005,0;-1.771,-3.0096,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-6.9748,-5.0015,0;-6.1072,-6.5005,0;-1.7269,2.0211,0;.8796,1.4921,0;-5.2438,-3.9996,0;-3.5002,.0122,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-6.9809,-3.0014,0;-1.7659,-2.0007,0;-.8652,1.5136,0;.8705,.4921,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-2.1902,.267,0;.4201,-1.2671,0;-4.8095,-5.2491,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-3.0673,-2.2531,0;-6.7253,-4.5682,0;-7.2243,-5.4347,0;-7.4081,-4.7519,0;-6.6072,-6.5011,0;-5.6072,-6.5,0;-6.1066,-7.0005,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-4.7438,-3.9991,0;-5.7438,-4.0001,0;-6.9802,-3.5014,0;-1.3323,-1.7517,0;

Duplicates ChEBI184485_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184485_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184485_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184485_s0.sdf

Formula	C₂₃H₂₄O₇
MW	412.44
InChIKey	GHBZHAWROFXWAR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	3.142
PSA	94.45
MR	109.651
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.46933
PM7_Total_Energy_ev	-5214.61447
PM7_Electronic_Energy_ev	-44573.09947
PM7_Dipole_Debye	2.96153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	402.09
PM7_COSMO_Volue_cubic_ang	477.16
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	2.7200173745173744
OPENEYE_Name	(6~{a}~{S},12~{a}~{R})-9,12~{a}-dihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6~{a}-dihydrochromeno[3,4-b]chromen-12-one
SMILES	c1cc(c(c2c1C(=O)C3(c4cc(c(cc4OCC3O2)OC)OC)O)CC=C(C)C)O
Canonical_SMILES	COc1cc2c(cc1OC)OC[C@H]1[C@@]2(O)C(=O)c2c(O1)c(CC=C(C)C)c(cc2)O
InChI	1/C23H24O7/c1-12(2)5-6-13-16(24)8-7-14-21(13)30-20-11-29-17-10-19(28-4)18(27-3)9-15(17)23(20,26)22(14)25/h5,7-10,20,24,26H,6,11H2,1-4H3
InChI_3D	1S/C23H24O7/c1-12(2)5-6-13-16(24)8-7-14-21(13)30-20-11-29-17-10-19(28-4)18(27-3)9-15(17)23(20,26)22(14)25/h5,7-10,20,24,26H,6,11H2,1-4H3/t20-,23+/m0/s1
AuxInfo	1/0/N:19,20,21,22,14,23,1,2,3,4,16,15,7,5,6,10,8,11,12,17,9,13,18,27,24,28,29,30,25,26/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;;d4s6;d5s7;s2d7;s3;s4d11;s5;;d14;;s16;s6s13s17;s15;s15;;;s7s14;d13;s8s16;s9s17;s10;s18;s11s21;s12s22;s1;s2;s3;s4;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;/rC:-5.2449,-.9818,0;-6.1156,-1.4914,0;-1.7588,.0143,0;-.0106,-1.0132,0;-4.3742,-1.4914,0;-1.7617,-.9968,0;-5.2449,-2.9996,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-6.1156,-2.5002,0;-.874,.5136,0;;-3.5031,-.9878,0;-5.2428,-4.9996,0;-6.1083,-5.5005,0;-1.771,-3.0096,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-6.9748,-5.0015,0;-6.1072,-6.5005,0;-1.7269,2.0211,0;.8796,1.4921,0;-5.2438,-3.9996,0;-3.5002,.0122,0;-.8964,-2.5132,0;-3.5117,-3.0056,0;-6.9809,-3.0014,0;-1.7659,-2.0007,0;-.8652,1.5136,0;.8705,.4921,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-2.1902,.267,0;.4201,-1.2671,0;-4.8095,-5.2491,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-3.0673,-2.2531,0;-6.7253,-4.5682,0;-7.2243,-5.4347,0;-7.4081,-4.7519,0;-6.6072,-6.5011,0;-5.6072,-6.5,0;-6.1066,-7.0005,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-4.7438,-3.9991,0;-5.7438,-4.0001,0;-6.9802,-3.5014,0;-1.3323,-1.7517,0;
Duplicates	ChEBI184485_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184485_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184485_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184485_s0.sdf