CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187186_p7 (2529082)

Formula C₁₈H₁₈ClFN₃

MW 330.81

InChIKey VYPMCVCKXYZPIV-UAUCXVBINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.5034

PSA 62.76

MR 94.7851

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.96617

PM7_Total_Energy_ev -3737.67879

PM7_Electronic_Energy_ev -27776.02755

PM7_Dipole_Debye 11.44335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.992

PM7_LUMO_Energy_ev -4.15

PM7_COSMO_Area_square_ang 333.46

PM7_COSMO_Volue_cubic_ang 383.63

PM7_Electron_Affinity_ev 4.15

PM7_Ionization_Energy_ev 11.992

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -8.071

PM7_Electronigativity_ev 8.071

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 8.306687197143585

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

SMILES c1cc(c(cc1c2ccc(cn2)Cl)C3(CC4CC4C(=[NH+]3)N)C)F

Canonical_SMILES Clc1ccc(nc1)c1ccc(c(c1)[C@]1(C)C[C@@H]2C[C@@H]2C(=[NH]1)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)/p+1/fC18H18ClFN3/h23H,21H2/q+1

InChI_3D 1S/C18H18ClFN3/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/h2-5,7,9,11,13,23H,6,8,21H2,1H3/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:41cCCCCCCCCCCCCCCCCCCNN+NFClHHHHHHHHHHHHHHHHHH/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;s20;/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;;-1.7228,-.3073,0;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;-1.635,-.7995,0;-1.8106,.185,0;-2.215,-.3951,0;1.3027,-2.7519,0;.4367,-2.7534,0;-.4327,-1.2557,0;

Duplicates CHEMBL5187186_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p7.sdf

Formula	C₁₈H₁₈ClFN₃
MW	330.81
InChIKey	VYPMCVCKXYZPIV-UAUCXVBINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.5034
PSA	62.76
MR	94.7851
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.96617
PM7_Total_Energy_ev	-3737.67879
PM7_Electronic_Energy_ev	-27776.02755
PM7_Dipole_Debye	11.44335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.992
PM7_LUMO_Energy_ev	-4.15
PM7_COSMO_Area_square_ang	333.46
PM7_COSMO_Volue_cubic_ang	383.63
PM7_Electron_Affinity_ev	4.15
PM7_Ionization_Energy_ev	11.992
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-8.071
PM7_Electronigativity_ev	8.071
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	8.306687197143585
OPENEYE_Name	(1~{S},4~{S},6~{S})-4-[5-(5-chloro-2-pyridyl)-2-fluoro-phenyl]-4-methyl-3-azoniabicyclo[4.1.0]hept-2-en-2-amine
SMILES	c1cc(c(cc1c2ccc(cn2)Cl)C3(CC4CC4C(=[NH+]3)N)C)F
Canonical_SMILES	Clc1ccc(nc1)c1ccc(c(c1)[C@]1(C)C[C@@H]2C[C@@H]2C(=[NH]1)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)/p+1/fC18H18ClFN3/h23H,21H2/q+1
InChI_3D	1S/C18H18ClFN3/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/h2-5,7,9,11,13,23H,6,8,21H2,1H3/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:41cCCCCCCCCCCCCCCCCCCNN+NFClHHHHHHHHHHHHHHHHHH/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;s20;/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;;-1.7228,-.3073,0;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;-1.635,-.7995,0;-1.8106,.185,0;-2.215,-.3951,0;1.3027,-2.7519,0;.4367,-2.7534,0;-.4327,-1.2557,0;
Duplicates	CHEMBL5187186_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187186_p7.sdf