CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100252_t1 (275)

Formula C₁₇H₁₃N₃O₂

MW 291.31

InChIKey HUGVCGLNSIZWQB-UHFFFAOYNA-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 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.3342

PSA 67.34

MR 87.0987

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.82693

PM7_Total_Energy_ev -3410.72779

PM7_Electronic_Energy_ev -22921.27432

PM7_Dipole_Debye 3.88807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -1.131

PM7_COSMO_Area_square_ang 307.67

PM7_COSMO_Volue_cubic_ang 334.32

PM7_Electron_Affinity_ev 1.131

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -5.064

PM7_Electronigativity_ev 5.064

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 3.2601189931350114

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

SMILES c1cc2c(cc1C3C=NC(=O)CO3)cc([nH]2)c4ccncc4

Canonical_SMILES O=C1CO[C@H](C=N1)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/h1-9,16,20H,10H2

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/h1-9,16,20H,10H2/t16-/m1/s1

AuxInfo 1/0/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)/rA:35cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s5s6;s3d4;s1d5;s2d9;d6s10;;s11s14;;s16;s7d8;s12s13;d14s16;d16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s19;/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;-1.8557,-.6733,0;-.8653,-.5013,0;-1.5586,-2.3827,0;-.5683,-2.2106,0;6.2962,.5025,0;2.6938,1.3169,0;-2.1973,-1.6132,0;-1.9044,-3.3211,0;-.2166,-1.269,0;-.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;-2.1767,-.29,0;-1.0361,-.0313,0;-.0764,-2.3006,0;-.5705,-2.7106,0;2.8483,1.7924,0;

Duplicates CHEMBL100252_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t1.sdf

Formula	C₁₇H₁₃N₃O₂
MW	291.31
InChIKey	HUGVCGLNSIZWQB-UHFFFAOYNA-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	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.3342
PSA	67.34
MR	87.0987
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.82693
PM7_Total_Energy_ev	-3410.72779
PM7_Electronic_Energy_ev	-22921.27432
PM7_Dipole_Debye	3.88807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-1.131
PM7_COSMO_Area_square_ang	307.67
PM7_COSMO_Volue_cubic_ang	334.32
PM7_Electron_Affinity_ev	1.131
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-5.064
PM7_Electronigativity_ev	5.064
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	3.2601189931350114
OPENEYE_Name	(2~{S})-2-[2-(4-pyridyl)-1~{H}-indol-5-yl]-2~{H}-1,4-oxazin-5-one
SMILES	c1cc2c(cc1C3C=NC(=O)CO3)cc([nH]2)c4ccncc4
Canonical_SMILES	O=C1CO[C@H](C=N1)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/h1-9,16,20H,10H2
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/h1-9,16,20H,10H2/t16-/m1/s1
AuxInfo	1/0/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)/rA:35cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;s5s6;s3d4;s1d5;s2d9;d6s10;;s11s14;;s16;s7d8;s12s13;d14s16;d16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s19;/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;-1.8557,-.6733,0;-.8653,-.5013,0;-1.5586,-2.3827,0;-.5683,-2.2106,0;6.2962,.5025,0;2.6938,1.3169,0;-2.1973,-1.6132,0;-1.9044,-3.3211,0;-.2166,-1.269,0;-.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;-2.1767,-.29,0;-1.0361,-.0313,0;-.0764,-2.3006,0;-.5705,-2.7106,0;2.8483,1.7924,0;
Duplicates	CHEMBL100252_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100252_t1.sdf