CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198178_p0 (2541093)

Formula C₁₆H₁₉N₃O₃

MW 301.34

InChIKey BCMSLDGAPHJXLY-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 2.3408

PSA 94.64

MR 80.4024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.09969

PM7_Total_Energy_ev -3664.55432

PM7_Electronic_Energy_ev -27539.87991

PM7_Dipole_Debye 6.28974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 308.96

PM7_COSMO_Volue_cubic_ang 356.08

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -4.925

PM7_Electronigativity_ev 4.925

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 2.8610079028072657

OPENEYE_Name [(~{Z})-[amino(4-pyridyl)methylene]amino] (1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carboxylate

SMILES c1cnccc1C(=NOC(=O)C23C(=O)CC(C2(C)C)CC3)N

Canonical_SMILES O=C1C[C@@H]2C([C@]1(CC2)C(=O)O/N=C(/c1ccncc1)N)(C)C

InChI 1/C16H19N3O3/c1-15(2)11-3-6-16(15,12(20)9-11)14(21)22-19-13(17)10-4-7-18-8-5-10/h4-5,7-8,11H,3,6,9H2,1-2H3,(H2,17,19)/f/h17H2

InChI_3D 1S/C16H19N3O3/c1-15(2)11-3-6-16(15,12(20)9-11)14(21)22-19-13(17)10-4-7-18-8-5-10/h4-5,7-8,11H,3,6,9H2,1-2H3,(H2,17,19)/t11-,16+/m1/s1

AuxInfo 1/1/N:15,16,10,1,2,11,3,4,9,5,12,6,7,8,14,13,19,17,18,20,21,22/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s5;;s6;;s10;s9s10;s6s8s11;s12s13;s14;s14;s3d4;w7;s7;d6;d8;s8s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.1196,.393,0;0,-1,0;2.5981,-1.5,0;5.0012,.902,0;5.8798,-.6198,0;4.9982,-1.1288,0;5.8694,.4058,0;4.1136,-.625,0;4.7929,.2652,0;3.1752,.9326,0;5.021,2.0003,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;3.2551,.8955,0;2.5981,-2.5,0;1.7321,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6793,1.2845,0;5.3215,1.286,0;6.3717,-.5296,0;6.0524,-1.0891,0;5.3204,-1.5112,0;4.6783,-1.5131,0;6.3006,.659,0;3.3658,1.3948,0;2.9845,.4704,0;2.7129,1.1232,0;4.5252,2.0655,0;5.5167,1.9351,0;5.0861,2.496,0;-.866,-2,0;-1.299,-1.25,0;

Duplicates CHEMBL5198178_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198178_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198178_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198178_p0.sdf

Formula	C₁₆H₁₉N₃O₃
MW	301.34
InChIKey	BCMSLDGAPHJXLY-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	2.3408
PSA	94.64
MR	80.4024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.09969
PM7_Total_Energy_ev	-3664.55432
PM7_Electronic_Energy_ev	-27539.87991
PM7_Dipole_Debye	6.28974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	308.96
PM7_COSMO_Volue_cubic_ang	356.08
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-4.925
PM7_Electronigativity_ev	4.925
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	2.8610079028072657
OPENEYE_Name	[(~{Z})-[amino(4-pyridyl)methylene]amino] (1~{S},4~{R})-7,7-dimethyl-2-oxo-norbornane-1-carboxylate
SMILES	c1cnccc1C(=NOC(=O)C23C(=O)CC(C2(C)C)CC3)N
Canonical_SMILES	O=C1C[C@@H]2C([C@]1(CC2)C(=O)O/N=C(/c1ccncc1)N)(C)C
InChI	1/C16H19N3O3/c1-15(2)11-3-6-16(15,12(20)9-11)14(21)22-19-13(17)10-4-7-18-8-5-10/h4-5,7-8,11H,3,6,9H2,1-2H3,(H2,17,19)/f/h17H2
InChI_3D	1S/C16H19N3O3/c1-15(2)11-3-6-16(15,12(20)9-11)14(21)22-19-13(17)10-4-7-18-8-5-10/h4-5,7-8,11H,3,6,9H2,1-2H3,(H2,17,19)/t11-,16+/m1/s1
AuxInfo	1/1/N:15,16,10,1,2,11,3,4,9,5,12,6,7,8,14,13,19,17,18,20,21,22/E:(1,2)(4,5)(7,8)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s5;;s6;;s10;s9s10;s6s8s11;s12s13;s14;s14;s3d4;w7;s7;d6;d8;s8s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s19;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.1196,.393,0;0,-1,0;2.5981,-1.5,0;5.0012,.902,0;5.8798,-.6198,0;4.9982,-1.1288,0;5.8694,.4058,0;4.1136,-.625,0;4.7929,.2652,0;3.1752,.9326,0;5.021,2.0003,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;3.2551,.8955,0;2.5981,-2.5,0;1.7321,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6793,1.2845,0;5.3215,1.286,0;6.3717,-.5296,0;6.0524,-1.0891,0;5.3204,-1.5112,0;4.6783,-1.5131,0;6.3006,.659,0;3.3658,1.3948,0;2.9845,.4704,0;2.7129,1.1232,0;4.5252,2.0655,0;5.5167,1.9351,0;5.0861,2.496,0;-.866,-2,0;-1.299,-1.25,0;
Duplicates	CHEMBL5198178_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198178_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198178_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198178_p0.sdf