CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194899_p0 (2537551)

Formula C₁₈H₁₈N₄O

MW 306.37

InChIKey IOFDVGHFGKFHPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.50768

PSA 88.73

MR 88.8564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.13342

PM7_Total_Energy_ev -3492.08262

PM7_Electronic_Energy_ev -25935.42217

PM7_Dipole_Debye 5.69816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -1.942

PM7_COSMO_Area_square_ang 343.76

PM7_COSMO_Volue_cubic_ang 382.24

PM7_Electron_Affinity_ev 1.942

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -5.626

PM7_Electronigativity_ev 5.626

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 4.295857220412595

OPENEYE_Name 2-[(1~{S})-1-amino-3-methyl-butyl]-6-oxazol-5-yl-quinoline-4-carbonitrile

SMILES C(#N)c1cc(nc2c1cc(cc2)c3cnco3)C(CC(C)C)N

Canonical_SMILES N#Cc1cc(nc2c1cc(cc2)c1cnco1)[C@H](CC(C)C)N

InChI 1/C18H18N4O/c1-11(2)5-15(20)17-7-13(8-19)14-6-12(3-4-16(14)22-17)18-9-21-10-23-18/h3-4,6-7,9-11,15H,5,20H2,1-2H3

InChI_3D 1S/C18H18N4O/c1-11(2)5-15(20)17-7-13(8-19)14-6-12(3-4-16(14)22-17)18-9-21-10-23-18/h3-4,6-7,9-11,15H,5,20H2,1-2H3/t15-/m0/s1

AuxInfo 1/0/N:14,15,2,3,16,5,4,1,6,7,18,10,8,9,17,11,13,12,19,22,20,21,23/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4;s5s8;s2d5;s3d9;d6s10;s4;;;;s13s16;s14s15s16;t1;s6d7;s11d13;s17;s7s12;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;s22;/rC:2.5983,-1.5053,0;0,1.0089,0;.8707,1.5185,0;3.4805,-.0073,0;.8707,-.4993,0;-1.7782,-.0931,0;-1.9477,-1.706,0;2.6039,-.5053,0;1.7371,0,0;;1.7414,1.0089,0;-.8653,-.5013,0;3.4848,1.0014,0;5.5955,3.3562,0;6.9595,2.9829,0;5.2222,1.9921,0;4.3535,1.4968,0;6.0908,2.4875,0;2.5927,-2.5053,0;-2.4475,-.838,0;2.6125,1.5125,0;3.8581,2.3655,0;-.9654,-1.4965,0;-.4338,1.2576,0;.8707,2.0185,0;3.9121,-.2597,0;.8712,-.9993,0;-1.8821,.396,0;-2.1512,-2.1628,0;5.1611,3.1085,0;6.0298,3.6039,0;5.3478,3.7905,0;7.2072,2.5486,0;6.7118,3.4172,0;7.3939,3.2306,0;4.9745,2.4265,0;5.4698,1.5578,0;4.6012,1.0624,0;6.3385,2.0532,0;3.3581,2.3681,0;4.1104,2.7971,0;

Duplicates CHEMBL5194899_p0;CHEMBL5204563_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p0.sdf

Formula	C₁₈H₁₈N₄O
MW	306.37
InChIKey	IOFDVGHFGKFHPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.50768
PSA	88.73
MR	88.8564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.13342
PM7_Total_Energy_ev	-3492.08262
PM7_Electronic_Energy_ev	-25935.42217
PM7_Dipole_Debye	5.69816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-1.942
PM7_COSMO_Area_square_ang	343.76
PM7_COSMO_Volue_cubic_ang	382.24
PM7_Electron_Affinity_ev	1.942
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-5.626
PM7_Electronigativity_ev	5.626
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	4.295857220412595
OPENEYE_Name	2-[(1~{S})-1-amino-3-methyl-butyl]-6-oxazol-5-yl-quinoline-4-carbonitrile
SMILES	C(#N)c1cc(nc2c1cc(cc2)c3cnco3)C(CC(C)C)N
Canonical_SMILES	N#Cc1cc(nc2c1cc(cc2)c1cnco1)[C@H](CC(C)C)N
InChI	1/C18H18N4O/c1-11(2)5-15(20)17-7-13(8-19)14-6-12(3-4-16(14)22-17)18-9-21-10-23-18/h3-4,6-7,9-11,15H,5,20H2,1-2H3
InChI_3D	1S/C18H18N4O/c1-11(2)5-15(20)17-7-13(8-19)14-6-12(3-4-16(14)22-17)18-9-21-10-23-18/h3-4,6-7,9-11,15H,5,20H2,1-2H3/t15-/m0/s1
AuxInfo	1/0/N:14,15,2,3,16,5,4,1,6,7,18,10,8,9,17,11,13,12,19,22,20,21,23/E:(1,2)/rA:41cCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1d4;s5s8;s2d5;s3d9;d6s10;s4;;;;s13s16;s14s15s16;t1;s6d7;s11d13;s17;s7s12;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s18;s22;s22;/rC:2.5983,-1.5053,0;0,1.0089,0;.8707,1.5185,0;3.4805,-.0073,0;.8707,-.4993,0;-1.7782,-.0931,0;-1.9477,-1.706,0;2.6039,-.5053,0;1.7371,0,0;;1.7414,1.0089,0;-.8653,-.5013,0;3.4848,1.0014,0;5.5955,3.3562,0;6.9595,2.9829,0;5.2222,1.9921,0;4.3535,1.4968,0;6.0908,2.4875,0;2.5927,-2.5053,0;-2.4475,-.838,0;2.6125,1.5125,0;3.8581,2.3655,0;-.9654,-1.4965,0;-.4338,1.2576,0;.8707,2.0185,0;3.9121,-.2597,0;.8712,-.9993,0;-1.8821,.396,0;-2.1512,-2.1628,0;5.1611,3.1085,0;6.0298,3.6039,0;5.3478,3.7905,0;7.2072,2.5486,0;6.7118,3.4172,0;7.3939,3.2306,0;4.9745,2.4265,0;5.4698,1.5578,0;4.6012,1.0624,0;6.3385,2.0532,0;3.3581,2.3681,0;4.1104,2.7971,0;
Duplicates	CHEMBL5194899_p0;CHEMBL5204563_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194899_p0.sdf