CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16871 (13168)

Formula C₁₆H₁₄O₆

MW 302.28

InChIKey WZUVPPKBWHMQCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 1.3205

PSA 110.38

MR 77.2238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.21162

PM7_Total_Energy_ev -3925.36932

PM7_Electronic_Energy_ev -27484.42781

PM7_Dipole_Debye 3.23262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.257

PM7_COSMO_Area_square_ang 287.48

PM7_COSMO_Volue_cubic_ang 323.49

PM7_Electron_Affinity_ev 0.257

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 2.374576638227278

OPENEYE_Name (6~{a}~{S},11~{b}~{R})-7,11~{b}-dihydro-6~{H}-indeno[2,1-c]chromene-3,4,6~{a},9,10-pentol

SMILES c1cc(c(c2c1C3c4cc(c(cc4CC3(CO2)O)O)O)O)O

Canonical_SMILES Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O

InChI 1/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2

InChI_3D 1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1

AuxInfo 1/0/N:1,2,3,4,13,14,6,5,7,9,10,11,15,12,8,16,18,19,20,21,22,17/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;;s5s7;s13s14s15;s8s14;s9;s10;s11;s12;s16;s1;s2;s3;s4;s13;s13;s14;s14;s15;s18;s19;s20;s21;s22;/rC:-1.741,-.0093,0;-.8777,.4983,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;-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;.0036,-1.0051,0;-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;.8714,-1.502,0;-3.4758,-2.0284,0;-2.1757,.2377,0;-.8815,.9983,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;-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;1.3035,-1.2505,0;-3.4761,-1.5284,0;

Duplicates DB16871

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16871.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16871.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16871.sdf

Formula	C₁₆H₁₄O₆
MW	302.28
InChIKey	WZUVPPKBWHMQCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	1.3205
PSA	110.38
MR	77.2238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.21162
PM7_Total_Energy_ev	-3925.36932
PM7_Electronic_Energy_ev	-27484.42781
PM7_Dipole_Debye	3.23262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.257
PM7_COSMO_Area_square_ang	287.48
PM7_COSMO_Volue_cubic_ang	323.49
PM7_Electron_Affinity_ev	0.257
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	2.374576638227278
OPENEYE_Name	(6~{a}~{S},11~{b}~{R})-7,11~{b}-dihydro-6~{H}-indeno[2,1-c]chromene-3,4,6~{a},9,10-pentol
SMILES	c1cc(c(c2c1C3c4cc(c(cc4CC3(CO2)O)O)O)O)O
Canonical_SMILES	Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O
InChI	1/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2
InChI_3D	1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1
AuxInfo	1/0/N:1,2,3,4,13,14,6,5,7,9,10,11,15,12,8,16,18,19,20,21,22,17/rA:36cCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s6;;s5s7;s13s14s15;s8s14;s9;s10;s11;s12;s16;s1;s2;s3;s4;s13;s13;s14;s14;s15;s18;s19;s20;s21;s22;/rC:-1.741,-.0093,0;-.8777,.4983,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;-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;.0036,-1.0051,0;-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;.8714,-1.502,0;-3.4758,-2.0284,0;-2.1757,.2377,0;-.8815,.9983,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;-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;1.3035,-1.2505,0;-3.4761,-1.5284,0;
Duplicates	DB16871
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16871.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16871.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16871.sdf