CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI100 (1)

Formula C₁₆H₁₄O₄

MW 270.28

InChIKey NSRJSISNDPOJOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 3.0105

PSA 47.92

MR 73.166

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.76985

PM7_Total_Energy_ev -3334.41592

PM7_Electronic_Energy_ev -22713.71906

PM7_Dipole_Debye 1.52553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.72

PM7_LUMO_Energy_ev 0.016

PM7_COSMO_Area_square_ang 277.1

PM7_COSMO_Volue_cubic_ang 303.59

PM7_Electron_Affinity_ev -0.016

PM7_Ionization_Energy_ev 8.72

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 2.168029304029304

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

SMILES c1cc(cc2c1C3COc4cc(ccc4C3O2)O)OC

Canonical_SMILES COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2)O

InChI 1/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3

InChI_3D 1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1

AuxInfo 1/0/N:16,4,3,2,1,6,5,13,11,12,7,8,14,10,9,15,19,20,17,18/rA:34cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s4d6;s3d5;;s7s13;s8s14;;s10s13;s9s15;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s19;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;-5.232,-1.0097,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;;-6.1103,-1.5144,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-7.8424,-1.5141,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-6.9762,-1.0142,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;-5.231,-.5097,0;.4376,-1.2537,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-7.5924,-1.9471,0;-8.0923,-1.081,0;-8.2754,-1.764,0;.8605,1.0048,0;

Duplicates ChEBI100;ChEBI6714

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI100.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI100.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI100.sdf

Formula	C₁₆H₁₄O₄
MW	270.28
InChIKey	NSRJSISNDPOJOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	3.0105
PSA	47.92
MR	73.166
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.76985
PM7_Total_Energy_ev	-3334.41592
PM7_Electronic_Energy_ev	-22713.71906
PM7_Dipole_Debye	1.52553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.72
PM7_LUMO_Energy_ev	0.016
PM7_COSMO_Area_square_ang	277.1
PM7_COSMO_Volue_cubic_ang	303.59
PM7_Electron_Affinity_ev	-0.016
PM7_Ionization_Energy_ev	8.72
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	2.168029304029304
OPENEYE_Name	(6~{a}~{R},11~{a}~{R})-9-methoxy-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromen-3-ol
SMILES	c1cc(cc2c1C3COc4cc(ccc4C3O2)O)OC
Canonical_SMILES	COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2)O
InChI	1/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3
InChI_3D	1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1
AuxInfo	1/0/N:16,4,3,2,1,6,5,13,11,12,7,8,14,10,9,15,19,20,17,18/rA:34cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s4d6;s3d5;;s7s13;s8s14;;s10s13;s9s15;s11;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s19;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;-5.232,-1.0097,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;;-6.1103,-1.5144,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-7.8424,-1.5141,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-6.9762,-1.0142,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;-5.231,-.5097,0;.4376,-1.2537,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-7.5924,-1.9471,0;-8.0923,-1.081,0;-8.2754,-1.764,0;.8605,1.0048,0;
Duplicates	ChEBI100;ChEBI6714
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI100.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI100.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI100.sdf