CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI123 (28)

Formula C₁₇H₁₆O₅

MW 300.31

InChIKey VVPGAJNPGZZNBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.4175

PSA 57.15

MR 78.6798

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.42234

PM7_Total_Energy_ev -3779.14154

PM7_Electronic_Energy_ev -27002.20062

PM7_Dipole_Debye 3.63721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.821

PM7_LUMO_Energy_ev 0.018

PM7_COSMO_Area_square_ang 305.42

PM7_COSMO_Volue_cubic_ang 340

PM7_Electron_Affinity_ev -0.018

PM7_Ionization_Energy_ev 8.821

PM7_Energy_Gap_ev 8.839

PM7_Global_Hardness_ev 4.4195

PM7_Global_Softness_ev 0.2262699400384659

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -1.104875

PM7_Electrophilicity_ev 2.191786655730286

OPENEYE_Name (6~{a}~{R},11~{a}~{R})-3,9-dimethoxy-6,11~{a}-dihydrobenzofuro[3,2-c]chromen-6~{a}-ol

SMILES c1cc(cc2c1C3C(c4ccc(cc4O3)OC)(CO2)O)OC

Canonical_SMILES COc1ccc2c(c1)OC[C@]1([C@@H]2Oc2c1ccc(c2)OC)O

InChI 1/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3

InChI_3D 1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1

AuxInfo 1/0/N:16,17,3,4,1,2,5,6,13,11,12,7,8,9,10,14,15,20,21,22,18,19/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;s7;s8s13s14;;;s9s13;s10s14;s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s16;s16;s16;s17;s17;s17;s20;/rC:-1.7411,-.0096,0;-5.2332,-3.0344,0;-.8777,.4982,0;-6.1086,-2.5318,0;.0037,-1.0053,0;-5.232,-1.0097,0;-1.7353,-1.0096,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;;-6.1103,-1.5144,0;-1.7342,-3.0343,0;-2.6075,-1.5147,0;-2.6094,-2.5281,0;1.732,.0095,0;-7.8424,-1.5141,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-3.0619,-4.2186,0;.8633,.5048,0;-6.9762,-1.0142,0;-2.1758,.2374,0;-5.2325,-3.5344,0;-.8815,.9982,0;-6.5411,-2.7827,0;.4376,-1.2537,0;-5.231,-.5097,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.607,-1.0147,0;1.9796,.4439,0;1.4844,-.4248,0;2.1664,-.2381,0;-7.5924,-1.9471,0;-8.0923,-1.081,0;-8.2754,-1.764,0;-3.5449,-4.3481,0;

Duplicates ChEBI123

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI123.sdf

Formula	C₁₇H₁₆O₅
MW	300.31
InChIKey	VVPGAJNPGZZNBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.4175
PSA	57.15
MR	78.6798
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.42234
PM7_Total_Energy_ev	-3779.14154
PM7_Electronic_Energy_ev	-27002.20062
PM7_Dipole_Debye	3.63721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.821
PM7_LUMO_Energy_ev	0.018
PM7_COSMO_Area_square_ang	305.42
PM7_COSMO_Volue_cubic_ang	340
PM7_Electron_Affinity_ev	-0.018
PM7_Ionization_Energy_ev	8.821
PM7_Energy_Gap_ev	8.839
PM7_Global_Hardness_ev	4.4195
PM7_Global_Softness_ev	0.2262699400384659
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-1.104875
PM7_Electrophilicity_ev	2.191786655730286
OPENEYE_Name	(6~{a}~{R},11~{a}~{R})-3,9-dimethoxy-6,11~{a}-dihydrobenzofuro[3,2-c]chromen-6~{a}-ol
SMILES	c1cc(cc2c1C3C(c4ccc(cc4O3)OC)(CO2)O)OC
Canonical_SMILES	COc1ccc2c(c1)OC[C@]1([C@@H]2Oc2c1ccc(c2)OC)O
InChI	1/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3
InChI_3D	1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m1/s1
AuxInfo	1/0/N:16,17,3,4,1,2,5,6,13,11,12,7,8,9,10,14,15,20,21,22,18,19/rA:38cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;s7;s8s13s14;;;s9s13;s10s14;s15;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s16;s16;s16;s17;s17;s17;s20;/rC:-1.7411,-.0096,0;-5.2332,-3.0344,0;-.8777,.4982,0;-6.1086,-2.5318,0;.0037,-1.0053,0;-5.232,-1.0097,0;-1.7353,-1.0096,0;-4.3605,-2.5303,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;;-6.1103,-1.5144,0;-1.7342,-3.0343,0;-2.6075,-1.5147,0;-2.6094,-2.5281,0;1.732,.0095,0;-7.8424,-1.5141,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-3.0619,-4.2186,0;.8633,.5048,0;-6.9762,-1.0142,0;-2.1758,.2374,0;-5.2325,-3.5344,0;-.8815,.9982,0;-6.5411,-2.7827,0;.4376,-1.2537,0;-5.231,-.5097,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.607,-1.0147,0;1.9796,.4439,0;1.4844,-.4248,0;2.1664,-.2381,0;-7.5924,-1.9471,0;-8.0923,-1.081,0;-8.2754,-1.764,0;-3.5449,-4.3481,0;
Duplicates	ChEBI123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI123.sdf