CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189325 (2531390)

Formula C₂₂H₁₈ClN₃O₂

MW 391.86

InChIKey BOYQHMZXSLJFLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 5.25876

PSA 92.98

MR 108.118

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.76858

PM7_Total_Energy_ev -4359.24159

PM7_Electronic_Energy_ev -34154.64303

PM7_Dipole_Debye 9.47222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.874

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 409.33

PM7_COSMO_Volue_cubic_ang 468.04

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.874

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 3.5563478260869563

OPENEYE_Name 2-chloro-4-[[(1~{R},2~{S})-1-[5-(4-cyanophenyl)-2-furyl]-2-hydroxy-propyl]amino]-3-methyl-benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(o2)C(C(C)O)Nc3ccc(c(c3C)Cl)C#N

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(o1)[C@@H]([C@@H](O)C)Nc1ccc(c(c1C)Cl)C#N

InChI 1/C22H18ClN3O2/c1-13-18(8-7-17(12-25)21(13)23)26-22(14(2)27)20-10-9-19(28-20)16-5-3-15(11-24)4-6-16/h3-10,14,22,26-27H,1-2H3

InChI_3D 1S/C22H18ClN3O2/c1-13-18(8-7-17(12-25)21(13)23)26-22(14(2)27)20-10-9-19(28-20)16-5-3-15(11-24)4-6-16/h3-10,14,22,26-27H,1-2H3/t14-,22+/m0/s1

AuxInfo 1/0/N:19,20,3,4,6,7,5,8,9,10,1,2,14,22,11,13,12,15,17,18,16,21,28,23,24,25,27,26/E:(3,4)(5,6)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d5;;s9;s1s3d4;s2s5;s6d7;;s8d14;d12s14;d9s13;d10;s14;;s18;s20s21;t1;t2;s15s21;s17s18;s22;s16;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s22;s25;s27;/rC:-4.1211,2.1895,0;6.1918,-1.1138,0;-2.429,2.5525,0;-2.9645,.9022,0;5.6556,.5364,0;-1.4729,2.2423,0;-2.0083,.592,0;4.9104,1.2033,0;;1.0015,0,0;-3.1699,1.8809,0;5.4466,-.4469,0;-1.2577,1.2604,0;3.7495,-.0862,0;3.9585,.897,0;4.4926,-.7632,0;-.3065,.9518,0;1.3133,.9518,0;2.7976,-.3925,0;1.6494,3.1625,0;2.2648,1.2595,0;1.9571,2.211,0;-5.0723,2.4981,0;6.9369,-1.7807,0;3.2163,1.5672,0;.5008,1.5426,0;2.9086,2.5187,0;4.2847,-1.7413,0;-2.5339,3.0414,0;-3.3364,.568,0;6.1309,.6916,0;-1.1024,2.5781,0;-1.9056,.1026,0;5.0144,1.6924,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9507,-.8685,0;2.6445,.0835,0;2.3216,-.5456,0;1.1737,3.0086,0;2.1252,3.3163,0;1.4956,3.6382,0;2.4186,.7837,0;1.4814,2.0571,0;3.3209,2.0561,0;3.0132,3.0076,0;

Duplicates CHEMBL5189325

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189325.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189325.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189325.sdf

Formula	C₂₂H₁₈ClN₃O₂
MW	391.86
InChIKey	BOYQHMZXSLJFLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	5.25876
PSA	92.98
MR	108.118
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.76858
PM7_Total_Energy_ev	-4359.24159
PM7_Electronic_Energy_ev	-34154.64303
PM7_Dipole_Debye	9.47222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.874
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	409.33
PM7_COSMO_Volue_cubic_ang	468.04
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.874
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	3.5563478260869563
OPENEYE_Name	2-chloro-4-[[(1~{R},2~{S})-1-[5-(4-cyanophenyl)-2-furyl]-2-hydroxy-propyl]amino]-3-methyl-benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(o2)C(C(C)O)Nc3ccc(c(c3C)Cl)C#N
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(o1)[C@@H]([C@@H](O)C)Nc1ccc(c(c1C)Cl)C#N
InChI	1/C22H18ClN3O2/c1-13-18(8-7-17(12-25)21(13)23)26-22(14(2)27)20-10-9-19(28-20)16-5-3-15(11-24)4-6-16/h3-10,14,22,26-27H,1-2H3
InChI_3D	1S/C22H18ClN3O2/c1-13-18(8-7-17(12-25)21(13)23)26-22(14(2)27)20-10-9-19(28-20)16-5-3-15(11-24)4-6-16/h3-10,14,22,26-27H,1-2H3/t14-,22+/m0/s1
AuxInfo	1/0/N:19,20,3,4,6,7,5,8,9,10,1,2,14,22,11,13,12,15,17,18,16,21,28,23,24,25,27,26/E:(3,4)(5,6)/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHH/rB:;;;;d3;s4;d5;;s9;s1s3d4;s2s5;s6d7;;s8d14;d12s14;d9s13;d10;s14;;s18;s20s21;t1;t2;s15s21;s17s18;s22;s16;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s22;s25;s27;/rC:-4.1211,2.1895,0;6.1918,-1.1138,0;-2.429,2.5525,0;-2.9645,.9022,0;5.6556,.5364,0;-1.4729,2.2423,0;-2.0083,.592,0;4.9104,1.2033,0;;1.0015,0,0;-3.1699,1.8809,0;5.4466,-.4469,0;-1.2577,1.2604,0;3.7495,-.0862,0;3.9585,.897,0;4.4926,-.7632,0;-.3065,.9518,0;1.3133,.9518,0;2.7976,-.3925,0;1.6494,3.1625,0;2.2648,1.2595,0;1.9571,2.211,0;-5.0723,2.4981,0;6.9369,-1.7807,0;3.2163,1.5672,0;.5008,1.5426,0;2.9086,2.5187,0;4.2847,-1.7413,0;-2.5339,3.0414,0;-3.3364,.568,0;6.1309,.6916,0;-1.1024,2.5781,0;-1.9056,.1026,0;5.0144,1.6924,0;-.2944,-.4041,0;1.2949,-.4049,0;2.9507,-.8685,0;2.6445,.0835,0;2.3216,-.5456,0;1.1737,3.0086,0;2.1252,3.3163,0;1.4956,3.6382,0;2.4186,.7837,0;1.4814,2.0571,0;3.3209,2.0561,0;3.0132,3.0076,0;
Duplicates	CHEMBL5189325
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189325.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189325.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189325.sdf