CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03121 (3403)

Formula C₁₉H₁₉NO₃

MW 309.36

InChIKey ZEKCBTQHDTUHRJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.6337

PSA 51.46

MR 90.6898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.88664

PM7_Total_Energy_ev -3661.87461

PM7_Electronic_Energy_ev -27411.55487

PM7_Dipole_Debye 3.0159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.163

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 332.18

PM7_COSMO_Volue_cubic_ang 381.47

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.163

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.1565

PM7_Electronigativity_ev 4.1565

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.156057937102209

OPENEYE_Name 2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)acetic acid

SMILES c1ccc(cc1)Cn2c3ccc(cc3c(c2C)CC(=O)O)OC

Canonical_SMILES COc1ccc2c(c1)c(CC(=O)O)c(n2Cc1ccccc1)C

InChI 1/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:16,17,1,2,3,4,5,7,6,8,18,19,14,10,13,11,9,12,15,20,21,22,23/E:(4,5)(6,7)(21,22)/F:16,17,1,2,3,4,5,7,6,8,18,19,14,10,13,11,9,12,15,20,22,21,23/E:(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s9;s6d9;s7d8;d11;;s14;;s11s15;s10;s12s14s19;d15;s15;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;3.3117,-2.2146,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.8653,-.5013,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4783,2.1135,0;2.5273,2.4225,0;4.4444,-2.8981,0;

Duplicates DB03121

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03121.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03121.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03121.sdf

Formula	C₁₉H₁₉NO₃
MW	309.36
InChIKey	ZEKCBTQHDTUHRJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.6337
PSA	51.46
MR	90.6898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.88664
PM7_Total_Energy_ev	-3661.87461
PM7_Electronic_Energy_ev	-27411.55487
PM7_Dipole_Debye	3.0159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.163
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	332.18
PM7_COSMO_Volue_cubic_ang	381.47
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.163
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.1565
PM7_Electronigativity_ev	4.1565
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.156057937102209
OPENEYE_Name	2-(1-benzyl-5-methoxy-2-methyl-indol-3-yl)acetic acid
SMILES	c1ccc(cc1)Cn2c3ccc(cc3c(c2C)CC(=O)O)OC
Canonical_SMILES	COc1ccc2c(c1)c(CC(=O)O)c(n2Cc1ccccc1)C
InChI	1/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:16,17,1,2,3,4,5,7,6,8,18,19,14,10,13,11,9,12,15,20,21,22,23/E:(4,5)(6,7)(21,22)/F:16,17,1,2,3,4,5,7,6,8,18,19,14,10,13,11,9,12,15,20,22,21,23/E:(4,5)(6,7)/rA:42nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s9;s6d9;s7d8;d11;;s14;;s11s15;s10;s12s14s19;d15;s15;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:3.933,5.131,0;4.6043,4.3898,0;2.9543,4.9259,0;4.2937,3.4338,0;2.6436,3.9699,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;3.3118,3.219,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;3.3117,-2.2146,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.0028,2.268,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;-.8653,-.5013,0;4.0875,5.6066,0;5.0933,4.4945,0;2.6202,5.298,0;4.6294,3.0632,0;2.1543,3.8674,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4783,2.1135,0;2.5273,2.4225,0;4.4444,-2.8981,0;
Duplicates	DB03121
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03121.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03121.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03121.sdf