CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187746 (102149)

Formula C₂₁H₁₄O₇

MW 378.34

InChIKey DBSPNTHFWOUQFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 4.1149

PSA 120.36

MR 100.871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.06524

PM7_Total_Energy_ev -4834.44456

PM7_Electronic_Energy_ev -35461.52897

PM7_Dipole_Debye 4.27533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 358.5

PM7_COSMO_Volue_cubic_ang 400.08

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -4.775

PM7_Electronigativity_ev 4.775

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 2.994565931179406

OPENEYE_Name (2~{S})-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuro[3,2-g]chromen-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(cc4c(c3O)c5cc(c(cc5o4)O)O)O2)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c2c(o1)cc(c(c2)O)O

InChI 1/C21H14O7/c22-10-3-1-9(2-4-10)15-7-14(25)20-18(27-15)8-17-19(21(20)26)11-5-12(23)13(24)6-16(11)28-17/h1-6,8,15,22-24,26H,7H2

InChI_3D 1S/C21H14O7/c22-10-3-1-9(2-4-10)15-7-14(25)20-18(27-15)8-17-19(21(20)26)11-5-12(23)13(24)6-16(11)28-17/h1-6,8,15,22-24,26H,7H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,20,6,11,15,8,16,17,19,21,13,12,14,9,10,18,25,26,27,22,28,24,23/E:(1,2)(3,4)/rA:42cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s8;;s1d2;d6s9;d7s8;s6d10;s3d4;s5;s7d16;d9s10;s10;s19;s11s20;d19;s12s13;s14s21;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s25;s26;s27;s28;/rC:-1.3292,1.1083,0;.3003,1.7044,0;-1.6745,2.0524,0;-.0451,2.6484,0;6.0818,-1.5041,0;2.6115,.5047,0;6.0808,.5048,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;-.3435,.9391,0;3.4792,.0014,0;5.2154,.0036,0;1.7424,.0018,0;-1.0342,2.8272,0;6.9528,-1.0022,0;6.9498,.007,0;2.6102,-1.5042,0;.8754,-1.5086,0;.0042,-1.0111,0;;.879,-2.5086,0;4.3407,.5126,0;.8719,.5038,0;-1.3777,3.7663,0;7.8194,-1.5013,0;7.8142,.5098,0;2.6114,-2.5042,0;-1.6494,.7243,0;.7927,1.6176,0;-2.1673,2.1369,0;.2768,3.031,0;6.0814,-2.0041,0;2.6118,1.0047,0;6.0796,1.0048,0;-.1647,-1.4817,0;-.4886,-.9264,0;-.4922,-.0882,0;-1.8703,3.8523,0;8.2521,-1.2508,0;7.8126,1.0097,0;3.0448,-2.7537,0;

Duplicates ChEBI187746

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187746.sdf

Formula	C₂₁H₁₄O₇
MW	378.34
InChIKey	DBSPNTHFWOUQFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	4.1149
PSA	120.36
MR	100.871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.06524
PM7_Total_Energy_ev	-4834.44456
PM7_Electronic_Energy_ev	-35461.52897
PM7_Dipole_Debye	4.27533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	358.5
PM7_COSMO_Volue_cubic_ang	400.08
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-4.775
PM7_Electronigativity_ev	4.775
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	2.994565931179406
OPENEYE_Name	(2~{S})-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuro[3,2-g]chromen-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc4c(c3O)c5cc(c(cc5o4)O)O)O2)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c2c(o1)cc(c(c2)O)O
InChI	1/C21H14O7/c22-10-3-1-9(2-4-10)15-7-14(25)20-18(27-15)8-17-19(21(20)26)11-5-12(23)13(24)6-16(11)28-17/h1-6,8,15,22-24,26H,7H2
InChI_3D	1S/C21H14O7/c22-10-3-1-9(2-4-10)15-7-14(25)20-18(27-15)8-17-19(21(20)26)11-5-12(23)13(24)6-16(11)28-17/h1-6,8,15,22-24,26H,7H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,20,6,11,15,8,16,17,19,21,13,12,14,9,10,18,25,26,27,22,28,24,23/E:(1,2)(3,4)/rA:42cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s8;;s1d2;d6s9;d7s8;s6d10;s3d4;s5;s7d16;d9s10;s10;s19;s11s20;d19;s12s13;s14s21;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s25;s26;s27;s28;/rC:-1.3292,1.1083,0;.3003,1.7044,0;-1.6745,2.0524,0;-.0451,2.6484,0;6.0818,-1.5041,0;2.6115,.5047,0;6.0808,.5048,0;5.2135,-1.0018,0;3.4762,-1.004,0;1.7418,-1.0055,0;-.3435,.9391,0;3.4792,.0014,0;5.2154,.0036,0;1.7424,.0018,0;-1.0342,2.8272,0;6.9528,-1.0022,0;6.9498,.007,0;2.6102,-1.5042,0;.8754,-1.5086,0;.0042,-1.0111,0;;.879,-2.5086,0;4.3407,.5126,0;.8719,.5038,0;-1.3777,3.7663,0;7.8194,-1.5013,0;7.8142,.5098,0;2.6114,-2.5042,0;-1.6494,.7243,0;.7927,1.6176,0;-2.1673,2.1369,0;.2768,3.031,0;6.0814,-2.0041,0;2.6118,1.0047,0;6.0796,1.0048,0;-.1647,-1.4817,0;-.4886,-.9264,0;-.4922,-.0882,0;-1.8703,3.8523,0;8.2521,-1.2508,0;7.8126,1.0097,0;3.0448,-2.7537,0;
Duplicates	ChEBI187746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187746.sdf