CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187186_p0 (2529081)

Formula C₁₈H₁₇ClFN₃

MW 329.81

InChIKey VYPMCVCKXYZPIV-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.2892

PSA 51.27

MR 93.8224

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.11166

PM7_Total_Energy_ev -3730.10629

PM7_Electronic_Energy_ev -27191.94069

PM7_Dipole_Debye 5.32998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 333.77

PM7_COSMO_Volue_cubic_ang 376.99

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.297

PM7_Global_Hardness_ev 4.1485

PM7_Global_Softness_ev 0.2410509822827528

PM7_Chemical_Potential_ev -5.0175

PM7_Electronigativity_ev 5.0175

PM7_Back_Donation_Energy_ev -1.037125

PM7_Electrophilicity_ev 3.034266150415813

OPENEYE_Name (1~{S},4~{S},6~{S})-4-[5-(5-chloro-2-pyridyl)-2-fluoro-phenyl]-4-methyl-3-azabicyclo[4.1.0]hept-2-en-2-amine

SMILES c1cc(c(cc1c2ccc(cn2)Cl)C3(CC4CC4C(=N3)N)C)F

Canonical_SMILES Clc1ccc(nc1)c1ccc(c(c1)[C@]1(C)C[C@@H]2C[C@@H]2C(=N1)N)F

InChI 1/C18H17ClFN3/c1-18(8-11-6-13(11)17(21)23-18)14-7-10(2-4-15(14)20)16-5-3-12(19)9-22-16/h2-5,7,9,11,13H,6,8H2,1H3,(H2,21,23)/f/h21H2

InChI_3D 1S/C18H17ClFN3/c1-18(8-11-6-13(11)17(21)23-18)14-7-10(2-4-15(14)20)16-5-3-12(19)9-22-16/h2-5,7,9,11,13H,6,8H2,1H3,(H2,21,23)/t11-,13-,18-/m0/s1

AuxInfo 1/1/N:18,1,3,2,4,13,5,14,6,7,16,10,15,8,9,11,12,17,23,22,21,19,20/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNFClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s2d8;s3d6;s4s7;;;;s12s13;s13s14s15;s8s14;s17;s6d11;d12s17;s12;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s18;s18;s18;s21;s21;/rC:-1.2898,3.5267,0;-1.9352,2.756,0;.6312,5.8278,0;-.0108,5.061,0;.0404,2.4128,0;1.9648,4.7176,0;-.3053,3.3511,0;-.605,1.6421,0;-1.5961,1.8098,0;1.6172,5.6609,0;.3367,4.1178,0;.8675,-1.5027,0;2.6018,-.5004,0;.8675,.5077,0;1.735,-1.0009,0;1.735,0,0;;-.9845,-.1756,0;1.3263,3.9413,0;0,-1.0051,0;.8693,-2.5027,0;-2.2381,1.0431,0;2.2559,6.4303,0;-1.4606,3.9966,0;-2.4274,2.8438,0;.4584,6.2969,0;-.5034,5.1466,0;.533,2.3271,0;2.4577,4.6342,0;2.9232,-.1174,0;2.9232,-.8834,0;.5454,.8901,0;1.1896,.8901,0;1.9852,-1.4338,0;1.9863,.4323,0;-.8967,-.6678,0;-1.0723,.3166,0;-1.4767,-.2634,0;1.3027,-2.7519,0;.4367,-2.7534,0;

Duplicates CHEMBL5187186_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p0.sdf

Formula	C₁₈H₁₇ClFN₃
MW	329.81
InChIKey	VYPMCVCKXYZPIV-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.2892
PSA	51.27
MR	93.8224
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.11166
PM7_Total_Energy_ev	-3730.10629
PM7_Electronic_Energy_ev	-27191.94069
PM7_Dipole_Debye	5.32998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	333.77
PM7_COSMO_Volue_cubic_ang	376.99
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.297
PM7_Global_Hardness_ev	4.1485
PM7_Global_Softness_ev	0.2410509822827528
PM7_Chemical_Potential_ev	-5.0175
PM7_Electronigativity_ev	5.0175
PM7_Back_Donation_Energy_ev	-1.037125
PM7_Electrophilicity_ev	3.034266150415813
OPENEYE_Name	(1~{S},4~{S},6~{S})-4-[5-(5-chloro-2-pyridyl)-2-fluoro-phenyl]-4-methyl-3-azabicyclo[4.1.0]hept-2-en-2-amine
SMILES	c1cc(c(cc1c2ccc(cn2)Cl)C3(CC4CC4C(=N3)N)C)F
Canonical_SMILES	Clc1ccc(nc1)c1ccc(c(c1)[C@]1(C)C[C@@H]2C[C@@H]2C(=N1)N)F
InChI	1/C18H17ClFN3/c1-18(8-11-6-13(11)17(21)23-18)14-7-10(2-4-15(14)20)16-5-3-12(19)9-22-16/h2-5,7,9,11,13H,6,8H2,1H3,(H2,21,23)/f/h21H2
InChI_3D	1S/C18H17ClFN3/c1-18(8-11-6-13(11)17(21)23-18)14-7-10(2-4-15(14)20)16-5-3-12(19)9-22-16/h2-5,7,9,11,13H,6,8H2,1H3,(H2,21,23)/t11-,13-,18-/m0/s1
AuxInfo	1/1/N:18,1,3,2,4,13,5,14,6,7,16,10,15,8,9,11,12,17,23,22,21,19,20/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNNFClHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s2d8;s3d6;s4s7;;;;s12s13;s13s14s15;s8s14;s17;s6d11;d12s17;s12;s9;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s18;s18;s18;s21;s21;/rC:-1.2898,3.5267,0;-1.9352,2.756,0;.6312,5.8278,0;-.0108,5.061,0;.0404,2.4128,0;1.9648,4.7176,0;-.3053,3.3511,0;-.605,1.6421,0;-1.5961,1.8098,0;1.6172,5.6609,0;.3367,4.1178,0;.8675,-1.5027,0;2.6018,-.5004,0;.8675,.5077,0;1.735,-1.0009,0;1.735,0,0;;-.9845,-.1756,0;1.3263,3.9413,0;0,-1.0051,0;.8693,-2.5027,0;-2.2381,1.0431,0;2.2559,6.4303,0;-1.4606,3.9966,0;-2.4274,2.8438,0;.4584,6.2969,0;-.5034,5.1466,0;.533,2.3271,0;2.4577,4.6342,0;2.9232,-.1174,0;2.9232,-.8834,0;.5454,.8901,0;1.1896,.8901,0;1.9852,-1.4338,0;1.9863,.4323,0;-.8967,-.6678,0;-1.0723,.3166,0;-1.4767,-.2634,0;1.3027,-2.7519,0;.4367,-2.7534,0;
Duplicates	CHEMBL5187186_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p0.sdf