CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190985_p0_t0 (2533253)

Formula C₁₅H₁₇N₃O₂

MW 271.32

InChIKey SAVVFPXZFDVWPD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 1.9071

PSA 66.48

MR 81.2494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.76272

PM7_Total_Energy_ev -3220.29543

PM7_Electronic_Energy_ev -22911.15541

PM7_Dipole_Debye 7.30306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.279

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 290.87

PM7_COSMO_Volue_cubic_ang 322.74

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 8.279

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -4.1575

PM7_Electronigativity_ev 4.1575

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 2.096907224311537

OPENEYE_Name (5~{R})-2-(methylamino)-5-[(1~{S})-1-(4-methyl-1~{H}-indol-3-yl)ethyl]oxazol-4-one

SMILES c1cc(c2c(c[nH]c2c1)C(C3C(=O)N=C(O3)NC)C)C

Canonical_SMILES CNC1=NC(=O)[C@H](O1)[C@H](c1c[nH]c2c1c(C)ccc2)C

InChI 1/C15H17N3O2/c1-8-5-4-6-11-12(8)10(7-17-11)9(2)13-14(19)18-15(16-3)20-13/h4-7,9,13,17H,1-3H3,(H,16,18,19)/f/h16H

InChI_3D 1S/C15H17N3O2/c1-8-5-4-6-11-12(8)10(7-17-11)9(2)13-14(19)18-15(16-3)20-13/h4-7,9,13,17H,1-3H3,(H,16,18,19)/t9-,13+/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,3,4,6,15,7,8,5,11,9,10,18,17,16,19,20/F:m/rA:37cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;;s9;s6;;;s7s11s13;s9d10;s4s8;s10s14;d9;s10s11;s1;s2;s3;s4;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;/rC:0,1.0058,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;2.6938,-.3125,0;1.736,1.0058,0;3.6439,-3.9229,0;5.1272,-3.267,0;3.5435,-2.9279,0;.8671,-2.2478,0;3.9538,-.9546,0;6.5313,-2.2528,0;3.0028,-1.2636,0;4.6231,-4.1325,0;2.6938,1.3169,0;6.122,-3.1652,0;2.8989,-4.59,0;4.4564,-2.5193,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.0542,-3.0309,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;4.1083,-1.4301,0;3.7994,-.4791,0;4.4294,-.8001,0;6.0751,-2.0482,0;6.9875,-2.4574,0;6.7359,-1.7966,0;2.5272,-1.4181,0;2.8483,1.7924,0;6.4148,-3.5705,0;

Duplicates CHEMBL5190985_p0_t0;CHEMBL5195115_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190985_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190985_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190985_p0_t0.sdf

Formula	C₁₅H₁₇N₃O₂
MW	271.32
InChIKey	SAVVFPXZFDVWPD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	1.9071
PSA	66.48
MR	81.2494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.76272
PM7_Total_Energy_ev	-3220.29543
PM7_Electronic_Energy_ev	-22911.15541
PM7_Dipole_Debye	7.30306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.279
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	290.87
PM7_COSMO_Volue_cubic_ang	322.74
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	8.279
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-4.1575
PM7_Electronigativity_ev	4.1575
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	2.096907224311537
OPENEYE_Name	(5~{R})-2-(methylamino)-5-[(1~{S})-1-(4-methyl-1~{H}-indol-3-yl)ethyl]oxazol-4-one
SMILES	c1cc(c2c(c[nH]c2c1)C(C3C(=O)N=C(O3)NC)C)C
Canonical_SMILES	CNC1=NC(=O)[C@H](O1)[C@H](c1c[nH]c2c1c(C)ccc2)C
InChI	1/C15H17N3O2/c1-8-5-4-6-11-12(8)10(7-17-11)9(2)13-14(19)18-15(16-3)20-13/h4-7,9,13,17H,1-3H3,(H,16,18,19)/f/h16H
InChI_3D	1S/C15H17N3O2/c1-8-5-4-6-11-12(8)10(7-17-11)9(2)13-14(19)18-15(16-3)20-13/h4-7,9,13,17H,1-3H3,(H,16,18,19)/t9-,13+/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,3,4,6,15,7,8,5,11,9,10,18,17,16,19,20/F:m/rA:37cCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;;s9;s6;;;s7s11s13;s9d10;s4s8;s10s14;d9;s10s11;s1;s2;s3;s4;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;s18;/rC:0,1.0058,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;2.6938,-.3125,0;1.736,1.0058,0;3.6439,-3.9229,0;5.1272,-3.267,0;3.5435,-2.9279,0;.8671,-2.2478,0;3.9538,-.9546,0;6.5313,-2.2528,0;3.0028,-1.2636,0;4.6231,-4.1325,0;2.6938,1.3169,0;6.122,-3.1652,0;2.8989,-4.59,0;4.4564,-2.5193,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.0542,-3.0309,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;4.1083,-1.4301,0;3.7994,-.4791,0;4.4294,-.8001,0;6.0751,-2.0482,0;6.9875,-2.4574,0;6.7359,-1.7966,0;2.5272,-1.4181,0;2.8483,1.7924,0;6.4148,-3.5705,0;
Duplicates	CHEMBL5190985_p0_t0;CHEMBL5195115_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190985_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190985_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190985_p0_t0.sdf