CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104535_s0_p0 (4719)

Formula C₁₉H₁₇N₃O₃

MW 335.36

InChIKey XEVVOUFGAKOLCF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.3982

PSA 68.88

MR 97.8197

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.80376

PM7_Total_Energy_ev -4005.32977

PM7_Electronic_Energy_ev -29142.2968

PM7_Dipole_Debye 6.67135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 355.68

PM7_COSMO_Volue_cubic_ang 389.7

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 2.594210916782422

OPENEYE_Name (5~{R})-~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-5-phenyl-4,5-dihydrooxazol-2-amine

SMILES c1ccc(cc1)C2CN=C(O2)Nc3ccc(c(c3)OC)c4cnco4

Canonical_SMILES COc1cc(ccc1c1cnco1)NC1=NC[C@H](O1)c1ccccc1

InChI 1/C19H17N3O3/c1-23-16-9-14(7-8-15(16)18-10-20-12-24-18)22-19-21-11-17(25-19)13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H,21,22)/f/h22H

InChI_3D 1S/C19H17N3O3/c1-23-16-9-14(7-8-15(16)18-10-20-12-24-18)22-19-21-11-17(25-19)13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H,21,22)/t17-/m0/s1

AuxInfo 1/1/N:19,1,2,3,5,6,7,4,8,9,17,10,12,13,11,14,18,15,16,20,21,22,25,23,24/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4;d5s6;s7d8;s8d11;d9s11;;;s12s17;;s9d10;d16s17;s13s16;s10s15;s16s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s19;s19;s22;/rC:-8.1578,4.5461,0;-7.6585,3.6797,0;-7.6621,5.4147,0;-2.0024,.5855,0;-6.6533,3.6817,0;-6.6569,5.4167,0;-2.9537,.8941,0;-2.4229,2.546,0;;1.3131,.9519,0;-1.2577,1.2606,0;-6.1474,4.5503,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.3328,3.1525,0;-4.1706,4.7662,0;-5.1474,4.5523,0;-.9344,3.8933,0;1.0014,0,0;-3.6669,3.9007,0;-4.1202,2.1754,0;.5007,1.5426,0;-5.252,3.5576,0;-.7232,2.9159,0;-8.6578,4.5451,0;-7.9083,3.2465,0;-7.9136,5.8468,0;-1.8976,.0966,0;-6.4037,3.2485,0;-6.4091,5.851,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.7147,4.9716,0;-4.3275,5.2409,0;-5.2017,5.0494,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-4.4902,1.839,0;

Duplicates CHEMBL104535_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104535_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104535_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104535_s0_p0.sdf

Formula	C₁₉H₁₇N₃O₃
MW	335.36
InChIKey	XEVVOUFGAKOLCF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.3982
PSA	68.88
MR	97.8197
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.80376
PM7_Total_Energy_ev	-4005.32977
PM7_Electronic_Energy_ev	-29142.2968
PM7_Dipole_Debye	6.67135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	355.68
PM7_COSMO_Volue_cubic_ang	389.7
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	2.594210916782422
OPENEYE_Name	(5~{R})-~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)-5-phenyl-4,5-dihydrooxazol-2-amine
SMILES	c1ccc(cc1)C2CN=C(O2)Nc3ccc(c(c3)OC)c4cnco4
Canonical_SMILES	COc1cc(ccc1c1cnco1)NC1=NC[C@H](O1)c1ccccc1
InChI	1/C19H17N3O3/c1-23-16-9-14(7-8-15(16)18-10-20-12-24-18)22-19-21-11-17(25-19)13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H,21,22)/f/h22H
InChI_3D	1S/C19H17N3O3/c1-23-16-9-14(7-8-15(16)18-10-20-12-24-18)22-19-21-11-17(25-19)13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H,21,22)/t17-/m0/s1
AuxInfo	1/1/N:19,1,2,3,5,6,7,4,8,9,17,10,12,13,11,14,18,15,16,20,21,22,25,23,24/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;s4;d5s6;s7d8;s8d11;d9s11;;;s12s17;;s9d10;d16s17;s13s16;s10s15;s16s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s19;s19;s19;s22;/rC:-8.1578,4.5461,0;-7.6585,3.6797,0;-7.6621,5.4147,0;-2.0024,.5855,0;-6.6533,3.6817,0;-6.6569,5.4167,0;-2.9537,.8941,0;-2.4229,2.546,0;;1.3131,.9519,0;-1.2577,1.2606,0;-6.1474,4.5503,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-.3065,.9519,0;-4.3328,3.1525,0;-4.1706,4.7662,0;-5.1474,4.5523,0;-.9344,3.8933,0;1.0014,0,0;-3.6669,3.9007,0;-4.1202,2.1754,0;.5007,1.5426,0;-5.252,3.5576,0;-.7232,2.9159,0;-8.6578,4.5451,0;-7.9083,3.2465,0;-7.9136,5.8468,0;-1.8976,.0966,0;-6.4037,3.2485,0;-6.4091,5.851,0;-3.3241,.5583,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.7147,4.9716,0;-4.3275,5.2409,0;-5.2017,5.0494,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-4.4902,1.839,0;
Duplicates	CHEMBL104535_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104535_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104535_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104535_s0_p0.sdf