CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI105 (3)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey FPRVFTCYJRERLF-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 1.17

logP 2.7161

PSA 68.15

MR 75.189

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.99678

PM7_Total_Energy_ev -3629.40235

PM7_Electronic_Energy_ev -25431.12083

PM7_Dipole_Debye 3.87144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -0.088

PM7_COSMO_Area_square_ang 279.04

PM7_COSMO_Volue_cubic_ang 318.49

PM7_Electron_Affinity_ev 0.088

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -4.5495

PM7_Electronigativity_ev 4.5495

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 2.3196178695505996

OPENEYE_Name (6~{a}~{R},11~{a}~{R})-10-methoxy-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromene-3,9-diol

SMILES c1cc(c(c2c1C3COc4cc(ccc4C3O2)O)OC)O

Canonical_SMILES COc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O

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

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

AuxInfo 1/0/N:16,4,2,1,3,5,13,10,6,7,14,11,8,15,9,12,19,20,21,17,18/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d7;d6;s4d5;s3;s9d11;;s6s13;s7s14;;s8s13;s9s15;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s19;s20;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;;-6.1103,-1.5144,0;-5.232,-1.0097,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-6.0951,.492,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-6.9762,-1.0142,0;-5.23,-.0097,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;.4376,-1.2537,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-6.3459,.0595,0;-5.8442,.9245,0;-6.5276,.7428,0;.8605,1.0048,0;-7.4093,-1.2642,0;

Duplicates ChEBI105

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI105.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI105.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI105.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	FPRVFTCYJRERLF-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	1.17
logP	2.7161
PSA	68.15
MR	75.189
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.99678
PM7_Total_Energy_ev	-3629.40235
PM7_Electronic_Energy_ev	-25431.12083
PM7_Dipole_Debye	3.87144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-0.088
PM7_COSMO_Area_square_ang	279.04
PM7_COSMO_Volue_cubic_ang	318.49
PM7_Electron_Affinity_ev	0.088
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-4.5495
PM7_Electronigativity_ev	4.5495
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	2.3196178695505996
OPENEYE_Name	(6~{a}~{R},11~{a}~{R})-10-methoxy-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromene-3,9-diol
SMILES	c1cc(c(c2c1C3COc4cc(ccc4C3O2)O)OC)O
Canonical_SMILES	COc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O
InChI	1/C16H14O5/c1-19-16-12(18)5-4-9-11-7-20-13-6-8(17)2-3-10(13)14(11)21-15(9)16/h2-6,11,14,17-18H,7H2,1H3
InChI_3D	1S/C16H14O5/c1-19-16-12(18)5-4-9-11-7-20-13-6-8(17)2-3-10(13)14(11)21-15(9)16/h2-6,11,14,17-18H,7H2,1H3/t11-,14-/m0/s1
AuxInfo	1/0/N:16,4,2,1,3,5,13,10,6,7,14,11,8,15,9,12,19,20,21,17,18/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d7;d6;s4d5;s3;s9d11;;s6s13;s7s14;;s8s13;s9s15;s10;s11;s12s16;s1;s2;s3;s4;s5;s13;s13;s14;s15;s16;s16;s16;s19;s20;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;;-6.1103,-1.5144,0;-5.232,-1.0097,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-6.0951,.492,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-6.9762,-1.0142,0;-5.23,-.0097,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;.4376,-1.2537,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-6.3459,.0595,0;-5.8442,.9245,0;-6.5276,.7428,0;.8605,1.0048,0;-7.4093,-1.2642,0;
Duplicates	ChEBI105
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI105.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI105.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI105.sdf