CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3170 (1067)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey UWHUTZOCTZJUKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 1.6149

PSA 90.15

MR 75.2008

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.55831

PM7_Total_Energy_ev -3630.39284

PM7_Electronic_Energy_ev -25108.57226

PM7_Dipole_Debye 3.18188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.177

PM7_COSMO_Area_square_ang 280.17

PM7_COSMO_Volue_cubic_ang 314.69

PM7_Electron_Affinity_ev 0.177

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -4.424

PM7_Electronigativity_ev 4.424

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 2.304188368259948

OPENEYE_Name (6~{a}~{S},11~{b}~{R})-7,11~{b}-dihydro-6~{H}-indeno[2,1-c]chromene-3,6~{a},9,10-tetrol

SMILES c1cc(cc2c1C3c4cc(c(cc4CC3(CO2)O)O)O)O

Canonical_SMILES Oc1ccc2c(c1)OC[C@]1([C@@H]2c2cc(O)c(cc2C1)O)O

InChI 1/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2

InChI_3D 1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1

AuxInfo 1/0/N:2,1,3,5,4,13,14,7,10,6,8,11,12,9,15,16,18,19,20,21,17/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4s7;s5d6;s2d5;s3;s4d11;s7;;s6s8;s13s14s15;s9s14;s10;s11;s12;s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s18;s19;s20;s21;/rC:-1.741,-.0093,0;-.8777,.4983,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;.0036,-1.0051,0;-1.7352,-1.0093,0;-4.367,-2.5302,0;-4.3639,-1.5167,0;-.8634,-1.5098,0;;-6.1155,-2.5317,0;-6.1172,-1.5142,0;-3.4873,-3.0381,0;-1.7341,-3.0343,0;-2.6076,-1.5144,0;-2.6096,-2.528,0;-.8562,-2.5284,0;.8633,.5047,0;-6.9805,-3.0334,0;-6.9832,-1.0141,0;-3.4758,-2.0284,0;-2.1757,.2377,0;-.8815,.9983,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;.4375,-1.2535,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-2.7376,-1.0316,0;.8606,1.0047,0;-6.9795,-3.5334,0;-7.4162,-1.264,0;-3.4761,-1.5284,0;

Duplicates ChEBI3170

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3170.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3170.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3170.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	UWHUTZOCTZJUKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	1.6149
PSA	90.15
MR	75.2008
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.55831
PM7_Total_Energy_ev	-3630.39284
PM7_Electronic_Energy_ev	-25108.57226
PM7_Dipole_Debye	3.18188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.177
PM7_COSMO_Area_square_ang	280.17
PM7_COSMO_Volue_cubic_ang	314.69
PM7_Electron_Affinity_ev	0.177
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-4.424
PM7_Electronigativity_ev	4.424
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	2.304188368259948
OPENEYE_Name	(6~{a}~{S},11~{b}~{R})-7,11~{b}-dihydro-6~{H}-indeno[2,1-c]chromene-3,6~{a},9,10-tetrol
SMILES	c1cc(cc2c1C3c4cc(c(cc4CC3(CO2)O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)OC[C@]1([C@@H]2c2cc(O)c(cc2C1)O)O
InChI	1/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2
InChI_3D	1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1
AuxInfo	1/0/N:2,1,3,5,4,13,14,7,10,6,8,11,12,9,15,16,18,19,20,21,17/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4s7;s5d6;s2d5;s3;s4d11;s7;;s6s8;s13s14s15;s9s14;s10;s11;s12;s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s18;s19;s20;s21;/rC:-1.741,-.0093,0;-.8777,.4983,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;.0036,-1.0051,0;-1.7352,-1.0093,0;-4.367,-2.5302,0;-4.3639,-1.5167,0;-.8634,-1.5098,0;;-6.1155,-2.5317,0;-6.1172,-1.5142,0;-3.4873,-3.0381,0;-1.7341,-3.0343,0;-2.6076,-1.5144,0;-2.6096,-2.528,0;-.8562,-2.5284,0;.8633,.5047,0;-6.9805,-3.0334,0;-6.9832,-1.0141,0;-3.4758,-2.0284,0;-2.1757,.2377,0;-.8815,.9983,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;.4375,-1.2535,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-2.7376,-1.0316,0;.8606,1.0047,0;-6.9795,-3.5334,0;-7.4162,-1.264,0;-3.4761,-1.5284,0;
Duplicates	ChEBI3170
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3170.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3170.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3170.sdf