CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17155 (13378)

Formula C₁₉H₁₉NO₅

MW 341.36

InChIKey UZJVBXKFBQNDTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.4333

PSA 69.78

MR 94.1412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.75365

PM7_Total_Energy_ev -4250.63919

PM7_Electronic_Energy_ev -31504.54979

PM7_Dipole_Debye 7.09898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 358.23

PM7_COSMO_Volue_cubic_ang 395.04

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 2.6527482558863835

OPENEYE_Name (6-methoxy-1~{H}-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone

SMILES c1cc(cc2c1c(c[nH]2)C(=O)c3cc(c(c(c3)OC)OC)OC)OC

Canonical_SMILES COc1ccc2c(c1)[nH]cc2C(=O)c1cc(OC)c(c(c1)OC)OC

InChI 1/C19H19NO5/c1-22-12-5-6-13-14(10-20-15(13)9-12)18(21)11-7-16(23-2)19(25-4)17(8-11)24-3/h5-10,20H,1-4H3

InChI_3D 1S/C19H19NO5/c1-22-12-5-6-13-14(10-20-15(13)9-12)18(21)11-7-16(23-2)19(25-4)17(8-11)24-3/h5-10,20H,1-4H3

AuxInfo 1/0/N:16,17,18,19,2,1,3,4,5,6,8,11,7,9,10,12,13,15,14,20,21,22,23,24,25/E:(2,3)(7,8)(16,17)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;d6s7;s5d7;s2d5;s3;d4;d12s13;s8s9;;;;;s6s10;d15;s11s16;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:.868,-.4978,0;;4.6479,-.7265,0;4.2871,-2.4235,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;5.6312,-.9355,0;5.2704,-2.6326,0;5.9474,-1.8896,0;3.0028,-1.2636,0;-1.732,1.0007,0;5.9864,.7597,0;6.554,-3.7954,0;7.5947,-1.3545,0;2.6938,1.3169,0;2.3336,-2.0067,0;-.8675,1.5032,0;6.2981,-.1904,0;5.5765,-3.5845,0;6.9255,-2.0976,0;.8677,-.9978,0;-.4327,-.2506,0;4.4928,-.2511,0;3.952,-2.7946,0;.868,2.0138,0;3.7858,.5023,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;5.5113,.6039,0;6.4614,.9156,0;5.8305,1.2348,0;6.6595,-3.3066,0;6.4486,-4.2841,0;7.0428,-3.9008,0;7.2231,-1.0199,0;7.9662,-1.689,0;7.9292,-.9829,0;2.8483,1.7924,0;

Duplicates DB17155

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17155.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17155.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17155.sdf

Formula	C₁₉H₁₉NO₅
MW	341.36
InChIKey	UZJVBXKFBQNDTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.4333
PSA	69.78
MR	94.1412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.75365
PM7_Total_Energy_ev	-4250.63919
PM7_Electronic_Energy_ev	-31504.54979
PM7_Dipole_Debye	7.09898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	358.23
PM7_COSMO_Volue_cubic_ang	395.04
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	2.6527482558863835
OPENEYE_Name	(6-methoxy-1~{H}-indol-3-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILES	c1cc(cc2c1c(c[nH]2)C(=O)c3cc(c(c(c3)OC)OC)OC)OC
Canonical_SMILES	COc1ccc2c(c1)[nH]cc2C(=O)c1cc(OC)c(c(c1)OC)OC
InChI	1/C19H19NO5/c1-22-12-5-6-13-14(10-20-15(13)9-12)18(21)11-7-16(23-2)19(25-4)17(8-11)24-3/h5-10,20H,1-4H3
InChI_3D	1S/C19H19NO5/c1-22-12-5-6-13-14(10-20-15(13)9-12)18(21)11-7-16(23-2)19(25-4)17(8-11)24-3/h5-10,20H,1-4H3
AuxInfo	1/0/N:16,17,18,19,2,1,3,4,5,6,8,11,7,9,10,12,13,15,14,20,21,22,23,24,25/E:(2,3)(7,8)(16,17)(23,24)/rA:44nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4;d6s7;s5d7;s2d5;s3;d4;d12s13;s8s9;;;;;s6s10;d15;s11s16;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:.868,-.4978,0;;4.6479,-.7265,0;4.2871,-2.4235,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;5.6312,-.9355,0;5.2704,-2.6326,0;5.9474,-1.8896,0;3.0028,-1.2636,0;-1.732,1.0007,0;5.9864,.7597,0;6.554,-3.7954,0;7.5947,-1.3545,0;2.6938,1.3169,0;2.3336,-2.0067,0;-.8675,1.5032,0;6.2981,-.1904,0;5.5765,-3.5845,0;6.9255,-2.0976,0;.8677,-.9978,0;-.4327,-.2506,0;4.4928,-.2511,0;3.952,-2.7946,0;.868,2.0138,0;3.7858,.5023,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;5.5113,.6039,0;6.4614,.9156,0;5.8305,1.2348,0;6.6595,-3.3066,0;6.4486,-4.2841,0;7.0428,-3.9008,0;7.2231,-1.0199,0;7.9662,-1.689,0;7.9292,-.9829,0;2.8483,1.7924,0;
Duplicates	DB17155
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17155.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17155.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17155.sdf