CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100252_t0 (274)

Formula C₁₇H₁₃N₃O₂

MW 291.31

InChIKey IPTNFGIFSWVJCP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.0035

PSA 67.01

MR 87.1224

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.28028

PM7_Total_Energy_ev -3411.44599

PM7_Electronic_Energy_ev -22831.21316

PM7_Dipole_Debye 2.85026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 309.15

PM7_COSMO_Volue_cubic_ang 331.56

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 3.0536198979591838

OPENEYE_Name 6-[2-(4-pyridyl)-1~{H}-indol-5-yl]-4~{H}-1,4-oxazin-3-one

SMILES c1cc2c(cc1C3=CNC(=O)CO3)cc([nH]2)c4ccncc4

Canonical_SMILES O=C1COC(=CN1)c1ccc2c(c1)cc([nH]2)c1ccncc1

InChI 1/C17H13N3O2/c21-17-10-22-16(9-19-17)12-1-2-14-13(7-12)8-15(20-14)11-3-5-18-6-4-11/h1-9,20H,10H2,(H,19,21)/f/h19H

InChI_3D 1S/C17H13N3O2/c21-17-10-22-16(9-19-17)12-1-2-14-13(7-12)8-15(20-14)11-3-5-18-6-4-11/h1-9,20H,10H2,(H,19,21)

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,14,17,10,11,9,12,13,15,16,18,20,19,21,22/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s5s6;s3d4;s1d5;s2d9;d6s10;;s11d14;;s16;s7d8;s12s13;s14s16;d16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s19;s20;/rC:0,1.0058,0;.868,1.5138,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,-.4978,0;2.6938,-.3125,0;5.7884,1.3699,0;5.7886,-.3651,0;1.736,-.0012,0;4.2858,.5024,0;;1.736,1.0058,0;3.2858,.5023,0;-1.7351,.0027,0;-.8653,-.5013,0;-2.6048,-1.4986,0;-1.7351,-2.0025,0;6.2962,.5025,0;2.6938,1.3169,0;-2.6004,-.4986,0;-3.4723,-1.996,0;-.8609,-1.5064,0;-.4337,1.2545,0;.868,2.0138,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;2.8483,-.788,0;6.0371,1.8037,0;6.0373,-.7988,0;-1.735,.5027,0;-1.4158,-2.3873,0;-2.0578,-2.3844,0;2.8483,1.7924,0;-3.0331,-.2479,0;

Duplicates CHEMBL100252_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t0.sdf

Formula	C₁₇H₁₃N₃O₂
MW	291.31
InChIKey	IPTNFGIFSWVJCP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.0035
PSA	67.01
MR	87.1224
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.28028
PM7_Total_Energy_ev	-3411.44599
PM7_Electronic_Energy_ev	-22831.21316
PM7_Dipole_Debye	2.85026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	309.15
PM7_COSMO_Volue_cubic_ang	331.56
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	3.0536198979591838
OPENEYE_Name	6-[2-(4-pyridyl)-1~{H}-indol-5-yl]-4~{H}-1,4-oxazin-3-one
SMILES	c1cc2c(cc1C3=CNC(=O)CO3)cc([nH]2)c4ccncc4
Canonical_SMILES	O=C1COC(=CN1)c1ccc2c(c1)cc([nH]2)c1ccncc1
InChI	1/C17H13N3O2/c21-17-10-22-16(9-19-17)12-1-2-14-13(7-12)8-15(20-14)11-3-5-18-6-4-11/h1-9,20H,10H2,(H,19,21)/f/h19H
InChI_3D	1S/C17H13N3O2/c21-17-10-22-16(9-19-17)12-1-2-14-13(7-12)8-15(20-14)11-3-5-18-6-4-11/h1-9,20H,10H2,(H,19,21)
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,14,17,10,11,9,12,13,15,16,18,20,19,21,22/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s5s6;s3d4;s1d5;s2d9;d6s10;;s11d14;;s16;s7d8;s12s13;s14s16;d16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s19;s20;/rC:0,1.0058,0;.868,1.5138,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,-.4978,0;2.6938,-.3125,0;5.7884,1.3699,0;5.7886,-.3651,0;1.736,-.0012,0;4.2858,.5024,0;;1.736,1.0058,0;3.2858,.5023,0;-1.7351,.0027,0;-.8653,-.5013,0;-2.6048,-1.4986,0;-1.7351,-2.0025,0;6.2962,.5025,0;2.6938,1.3169,0;-2.6004,-.4986,0;-3.4723,-1.996,0;-.8609,-1.5064,0;-.4337,1.2545,0;.868,2.0138,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;2.8483,-.788,0;6.0371,1.8037,0;6.0373,-.7988,0;-1.735,.5027,0;-1.4158,-2.3873,0;-2.0578,-2.3844,0;2.8483,1.7924,0;-3.0331,-.2479,0;
Duplicates	CHEMBL100252_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t0.sdf