CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178310_s0 (94444)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey RUSDVGLVSNJFOG-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 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.7161

PSA 68.15

MR 75.189

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.45697

PM7_Total_Energy_ev -3629.39392

PM7_Electronic_Energy_ev -24559.17815

PM7_Dipole_Debye 3.56956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 286.54

PM7_COSMO_Volue_cubic_ang 312.85

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 9.051

PM7_Global_Hardness_ev 4.5255

PM7_Global_Softness_ev 0.22097005855706553

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.131375

PM7_Electrophilicity_ev 2.249768671969948

OPENEYE_Name (6~{a}~{R},11~{a}~{S})-9-methoxy-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromene-3,7-diol

SMILES c1cc(cc2c1C3C(c4c(cc(cc4O)OC)O3)CO2)O

Canonical_SMILES COc1cc2O[C@H]3[C@H](c2c(c1)O)COc1c3ccc(c1)O

InChI 1/C16H14O5/c1-19-9-5-12(18)15-11-7-20-13-4-8(17)2-3-10(13)16(11)21-14(15)6-9/h2-6,11,16-18H,7H2,1H3

InChI_3D 1S/C16H14O5/c1-19-9-5-12(18)15-11-7-20-13-4-8(17)2-3-10(13)16(11)21-14(15)6-9/h2-6,11,16-18H,7H2,1H3/t11-,16+/m0/s1

AuxInfo 1/0/N:16,2,1,3,5,4,13,10,11,6,14,12,8,9,7,15,19,20,21,17,18/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1;;s3d6;d4s7;s2d3;s4d5;s5d7;;s7s13;s6s14;;s8s13;s9s15;s10;s12;s11s16;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s19;s20;/rC:-1.7411,-.0096,0;-.8777,.4982,0;.0037,-1.0053,0;-5.232,-1.0097,0;-6.1086,-2.5318,0;-1.7353,-1.0096,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-6.976,-.0142,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-5.2319,-4.0344,0;-6.9762,-1.0142,0;-2.1758,.2374,0;-.8815,.9982,0;.4376,-1.2537,0;-5.231,-.5097,0;-6.5411,-2.7827,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-6.476,-.0143,0;-7.476,-.0141,0;-6.976,.4858,0;.8605,1.0048,0;-4.7985,-4.2838,0;

Duplicates ChEBI178310_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178310_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178310_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178310_s0.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	RUSDVGLVSNJFOG-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	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.7161
PSA	68.15
MR	75.189
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.45697
PM7_Total_Energy_ev	-3629.39392
PM7_Electronic_Energy_ev	-24559.17815
PM7_Dipole_Debye	3.56956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	286.54
PM7_COSMO_Volue_cubic_ang	312.85
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	9.051
PM7_Global_Hardness_ev	4.5255
PM7_Global_Softness_ev	0.22097005855706553
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.131375
PM7_Electrophilicity_ev	2.249768671969948
OPENEYE_Name	(6~{a}~{R},11~{a}~{S})-9-methoxy-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromene-3,7-diol
SMILES	c1cc(cc2c1C3C(c4c(cc(cc4O)OC)O3)CO2)O
Canonical_SMILES	COc1cc2O[C@H]3[C@H](c2c(c1)O)COc1c3ccc(c1)O
InChI	1/C16H14O5/c1-19-9-5-12(18)15-11-7-20-13-4-8(17)2-3-10(13)16(11)21-14(15)6-9/h2-6,11,16-18H,7H2,1H3
InChI_3D	1S/C16H14O5/c1-19-9-5-12(18)15-11-7-20-13-4-8(17)2-3-10(13)16(11)21-14(15)6-9/h2-6,11,16-18H,7H2,1H3/t11-,16+/m0/s1
AuxInfo	1/0/N:16,2,1,3,5,4,13,10,11,6,14,12,8,9,7,15,19,20,21,17,18/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;;;s1;;s3d6;d4s7;s2d3;s4d5;s5d7;;s7s13;s6s14;;s8s13;s9s15;s10;s12;s11s16;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s19;s20;/rC:-1.7411,-.0096,0;-.8777,.4982,0;.0037,-1.0053,0;-5.232,-1.0097,0;-6.1086,-2.5318,0;-1.7353,-1.0096,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-6.976,-.0142,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-5.2319,-4.0344,0;-6.9762,-1.0142,0;-2.1758,.2374,0;-.8815,.9982,0;.4376,-1.2537,0;-5.231,-.5097,0;-6.5411,-2.7827,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-6.476,-.0143,0;-7.476,-.0141,0;-6.976,.4858,0;.8605,1.0048,0;-4.7985,-4.2838,0;
Duplicates	ChEBI178310_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178310_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178310_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178310_s0.sdf