CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12812_s0 (10588)

Formula C₂₄H₂₂O₆

MW 406.43

InChIKey YEAHTLOYHVWAKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.5957

PSA 78.13

MR 114.888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.47671

PM7_Total_Energy_ev -5015.14327

PM7_Electronic_Energy_ev -39378.48676

PM7_Dipole_Debye 5.37136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 421.98

PM7_COSMO_Volue_cubic_ang 475.25

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.675

PM7_Global_Hardness_ev 3.8375

PM7_Global_Softness_ev 0.26058631921824105

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.959375

PM7_Electrophilicity_ev 2.9539911726384367

OPENEYE_Name 8-[(1~{S})-1-hydroxyethyl]-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one

SMILES c1cc(cc2c1c3cc(c(cc3oc2=O)OCc4ccc(cc4)OC)OC)C(C)O

Canonical_SMILES COc1ccc(cc1)COc1cc2oc(=O)c3c(c2cc1OC)ccc(c3)[C@@H](O)C

InChI 1/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3

InChI_3D 1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3/t14-/m0/s1

AuxInfo 1/0/N:20,21,22,3,4,2,5,6,1,8,7,9,23,24,13,14,16,10,11,12,15,17,18,19,27,25,28,29,30,26/E:(4,5)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;d7s10;s8d10;s3d4;s2d8;d9s11;s5d6;s7;s9d17;s12;;;;s13;s14s20;d19;s15s19;s24;s16s21;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;/rC:-1.5202,-.8698,0;-.5086,-.8754,0;-6.5569,-2.5587,0;-8.0534,-1.6807,0;-7.0655,-3.4257,0;-8.562,-2.5478,0;-3.5356,-.8539,0;-.5031,.8809,0;-4.5316,.8935,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-7.0534,-1.6906,0;;-3.5316,.888,0;-8.0707,-3.4246,0;-4.5433,-.8462,0;-5.0414,.0275,0;-2.0126,1.7601,0;2,-.0074,0;-8.0827,-5.1566,0;-4.5546,-2.5782,0;-6.5474,-.8281,0;1,-.0037,0;-1.509,2.624,0;-3.0211,1.761,0;1.0037,.9963,0;-8.5767,-4.2872,0;-5.049,-1.7089,0;-6.0414,.0345,0;-1.772,-1.3018,0;-.2604,-1.3094,0;-6.0569,-2.5614,0;-8.2997,-1.2456,0;-6.8173,-3.8597,0;-9.062,-2.5428,0;-3.2874,-1.288,0;-.2525,1.3136,0;-4.7786,1.3282,0;2.0018,.4926,0;1.9981,-.5074,0;2.5,-.0093,0;-7.648,-4.9097,0;-8.5175,-5.4036,0;-7.8357,-5.5914,0;-4.12,-2.3311,0;-4.9893,-2.8254,0;-4.3075,-3.0129,0;-6.9786,-.5751,0;-6.1161,-1.0811,0;.9981,-.5037,0;1.4376,1.2447,0;

Duplicates DB12812_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12812_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12812_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12812_s0.sdf

Formula	C₂₄H₂₂O₆
MW	406.43
InChIKey	YEAHTLOYHVWAKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.5957
PSA	78.13
MR	114.888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.47671
PM7_Total_Energy_ev	-5015.14327
PM7_Electronic_Energy_ev	-39378.48676
PM7_Dipole_Debye	5.37136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	421.98
PM7_COSMO_Volue_cubic_ang	475.25
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.675
PM7_Global_Hardness_ev	3.8375
PM7_Global_Softness_ev	0.26058631921824105
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.959375
PM7_Electrophilicity_ev	2.9539911726384367
OPENEYE_Name	8-[(1~{S})-1-hydroxyethyl]-2-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
SMILES	c1cc(cc2c1c3cc(c(cc3oc2=O)OCc4ccc(cc4)OC)OC)C(C)O
Canonical_SMILES	COc1ccc(cc1)COc1cc2oc(=O)c3c(c2cc1OC)ccc(c3)[C@@H](O)C
InChI	1/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3
InChI_3D	1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3/t14-/m0/s1
AuxInfo	1/0/N:20,21,22,3,4,2,5,6,1,8,7,9,23,24,13,14,16,10,11,12,15,17,18,19,27,25,28,29,30,26/E:(4,5)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;s1;d7s10;s8d10;s3d4;s2d8;d9s11;s5d6;s7;s9d17;s12;;;;s13;s14s20;d19;s15s19;s24;s16s21;s17s22;s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;/rC:-1.5202,-.8698,0;-.5086,-.8754,0;-6.5569,-2.5587,0;-8.0534,-1.6807,0;-7.0655,-3.4257,0;-8.562,-2.5478,0;-3.5356,-.8539,0;-.5031,.8809,0;-4.5316,.8935,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-7.0534,-1.6906,0;;-3.5316,.888,0;-8.0707,-3.4246,0;-4.5433,-.8462,0;-5.0414,.0275,0;-2.0126,1.7601,0;2,-.0074,0;-8.0827,-5.1566,0;-4.5546,-2.5782,0;-6.5474,-.8281,0;1,-.0037,0;-1.509,2.624,0;-3.0211,1.761,0;1.0037,.9963,0;-8.5767,-4.2872,0;-5.049,-1.7089,0;-6.0414,.0345,0;-1.772,-1.3018,0;-.2604,-1.3094,0;-6.0569,-2.5614,0;-8.2997,-1.2456,0;-6.8173,-3.8597,0;-9.062,-2.5428,0;-3.2874,-1.288,0;-.2525,1.3136,0;-4.7786,1.3282,0;2.0018,.4926,0;1.9981,-.5074,0;2.5,-.0093,0;-7.648,-4.9097,0;-8.5175,-5.4036,0;-7.8357,-5.5914,0;-4.12,-2.3311,0;-4.9893,-2.8254,0;-4.3075,-3.0129,0;-6.9786,-.5751,0;-6.1161,-1.0811,0;.9981,-.5037,0;1.4376,1.2447,0;
Duplicates	DB12812_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12812_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12812_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12812_s0.sdf