CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12288 (10040)

Formula C₁₇H₁₆N₂O₄

MW 312.32

InChIKey PNTNBIHOAPJYDB-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.4931

PSA 84.33

MR 85.6169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.53843

PM7_Total_Energy_ev -3856.0603

PM7_Electronic_Energy_ev -28591.24376

PM7_Dipole_Debye 8.13076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 303.25

PM7_COSMO_Volue_cubic_ang 372.8

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 7.548

PM7_Global_Hardness_ev 3.774

PM7_Global_Softness_ev 0.2649708532061473

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -0.9435

PM7_Electrophilicity_ev 2.889361420243773

OPENEYE_Name ~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-4-oxo-pyran-2-carboxamide

SMILES c1cc(cc2c1[nH]cc2CCNC(=O)c3cc(=O)cco3)OC

Canonical_SMILES COc1ccc2c(c1)c(CCNC(=O)c1occc(=O)c1)c[nH]2

InChI 1/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)/f/h18H

InChI_3D 1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)

AuxInfo 1/1/N:15,2,1,16,9,17,11,10,3,4,6,13,8,5,7,12,14,19,18,20,21,23,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;d9;d10;s9s10;s12;;s6;s16;s4s7;s14s17;d13;d14;s11s12;s8s15;s1;s2;s3;s4;s9;s10;s11;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;5.5359,-6.229,0;5.8917,-4.5309,0;4.552,-6.0229,0;4.9078,-4.3247,0;6.2007,-5.482,0;4.5988,-3.3737,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;7.1794,-5.687,0;5.268,-2.6306,0;4.233,-5.0697,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;5.6924,-6.7039,0;6.2257,-4.1588,0;4.2196,-6.3964,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;

Duplicates DB12288

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12288.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12288.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12288.sdf

Formula	C₁₇H₁₆N₂O₄
MW	312.32
InChIKey	PNTNBIHOAPJYDB-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.4931
PSA	84.33
MR	85.6169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.53843
PM7_Total_Energy_ev	-3856.0603
PM7_Electronic_Energy_ev	-28591.24376
PM7_Dipole_Debye	8.13076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	303.25
PM7_COSMO_Volue_cubic_ang	372.8
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	7.548
PM7_Global_Hardness_ev	3.774
PM7_Global_Softness_ev	0.2649708532061473
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-0.9435
PM7_Electrophilicity_ev	2.889361420243773
OPENEYE_Name	~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-4-oxo-pyran-2-carboxamide
SMILES	c1cc(cc2c1[nH]cc2CCNC(=O)c3cc(=O)cco3)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCNC(=O)c1occc(=O)c1)c[nH]2
InChI	1/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)/f/h18H
InChI_3D	1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)
AuxInfo	1/1/N:15,2,1,16,9,17,11,10,3,4,6,13,8,5,7,12,14,19,18,20,21,23,22/F:m/rA:39nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;d9;d10;s9s10;s12;;s6;s16;s4s7;s14s17;d13;d14;s11s12;s8s15;s1;s2;s3;s4;s9;s10;s11;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;5.5359,-6.229,0;5.8917,-4.5309,0;4.552,-6.0229,0;4.9078,-4.3247,0;6.2007,-5.482,0;4.5988,-3.3737,0;-.8639,-1.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;7.1794,-5.687,0;5.268,-2.6306,0;4.233,-5.0697,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;5.6924,-6.7039,0;6.2257,-4.1588,0;4.2196,-6.3964,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.2861,-3.5373,0;
Duplicates	DB12288
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12288.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12288.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12288.sdf