CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08577 (8193)

Formula C₁₇H₁₆N₂O₃

MW 296.33

InChIKey JNDVEAXZWJIOKB-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.971

PSA 82.19

MR 87.8072

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.11367

PM7_Total_Energy_ev -3562.61186

PM7_Electronic_Energy_ev -24905.47613

PM7_Dipole_Debye 2.41628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 318.4

PM7_COSMO_Volue_cubic_ang 347.53

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.427

PM7_Global_Hardness_ev 3.7135

PM7_Global_Softness_ev 0.26928773394371885

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -0.928375

PM7_Electrophilicity_ev 3.2638820856334996

OPENEYE_Name 3-[4-methyl-2-[(~{Z})-(2-oxoindolin-3-ylidene)methyl]-1~{H}-pyrrol-3-yl]propanoic acid

SMILES c1ccc2c(c1)C(=Cc3c(c(c[nH]3)C)CCC(=O)O)C(=O)N2

Canonical_SMILES OC(=O)CCc1c([nH]cc1C)/C=C/1C(=O)Nc2c1cccc2

InChI 1/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/f/h19-20H

InChI_3D 1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-

AuxInfo 1/1/N:15,1,2,3,4,16,17,13,5,7,8,6,11,9,10,14,12,18,19,21,22,20/E:(20,21)/F:15,1,2,3,4,16,17,13,5,7,8,6,11,9,10,14,12,18,19,22,21,20/rA:38nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5;s7;d4s6;d8;s6;s11;s10w11;;s7;s8;s14s16;s5s10;s9s12;d12;d14;s14;s1;s2;s3;s4;s5;s13;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.3257,-1.4605,0;1.736,-.0012,0;6.1189,-2.4388,0;5.1228,-2.5421,0;1.736,1.0058,0;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;3.6221,-5.1398,0;6.788,-3.1821,0;4.6226,-3.408,0;4.1223,-4.2739,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;4.1219,-6.0059,0;2.6221,-5.1396,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7828,-1.258,0;2.6682,-1.6351,0;6.4163,-3.5166,0;7.1225,-3.5537,0;7.1596,-2.8476,0;4.1896,-3.1579,0;5.0555,-3.6581,0;4.5553,-4.524,0;3.6894,-4.0238,0;5.411,-.4587,0;2.8483,1.7924,0;2.372,-5.5725,0;

Duplicates DB08577

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08577.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08577.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08577.sdf

Formula	C₁₇H₁₆N₂O₃
MW	296.33
InChIKey	JNDVEAXZWJIOKB-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.971
PSA	82.19
MR	87.8072
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.11367
PM7_Total_Energy_ev	-3562.61186
PM7_Electronic_Energy_ev	-24905.47613
PM7_Dipole_Debye	2.41628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	318.4
PM7_COSMO_Volue_cubic_ang	347.53
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.427
PM7_Global_Hardness_ev	3.7135
PM7_Global_Softness_ev	0.26928773394371885
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-0.928375
PM7_Electrophilicity_ev	3.2638820856334996
OPENEYE_Name	3-[4-methyl-2-[(~{Z})-(2-oxoindolin-3-ylidene)methyl]-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1ccc2c(c1)C(=Cc3c(c(c[nH]3)C)CCC(=O)O)C(=O)N2
Canonical_SMILES	OC(=O)CCc1c([nH]cc1C)/C=C/1C(=O)Nc2c1cccc2
InChI	1/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/f/h19-20H
InChI_3D	1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-
AuxInfo	1/1/N:15,1,2,3,4,16,17,13,5,7,8,6,11,9,10,14,12,18,19,21,22,20/E:(20,21)/F:15,1,2,3,4,16,17,13,5,7,8,6,11,9,10,14,12,18,19,22,21,20/rA:38nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5;s7;d4s6;d8;s6;s11;s10w11;;s7;s8;s14s16;s5s10;s9s12;d12;d14;s14;s1;s2;s3;s4;s5;s13;s15;s15;s15;s16;s16;s17;s17;s18;s19;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.3257,-1.4605,0;1.736,-.0012,0;6.1189,-2.4388,0;5.1228,-2.5421,0;1.736,1.0058,0;4.7145,-1.6275,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;3.6221,-5.1398,0;6.788,-3.1821,0;4.6226,-3.408,0;4.1223,-4.2739,0;5.4618,-.9561,0;2.6938,1.3169,0;4.2858,.5024,0;4.1219,-6.0059,0;2.6221,-5.1396,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.7828,-1.258,0;2.6682,-1.6351,0;6.4163,-3.5166,0;7.1225,-3.5537,0;7.1596,-2.8476,0;4.1896,-3.1579,0;5.0555,-3.6581,0;4.5553,-4.524,0;3.6894,-4.0238,0;5.411,-.4587,0;2.8483,1.7924,0;2.372,-5.5725,0;
Duplicates	DB08577
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08577.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08577.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08577.sdf