CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06972 (6311)

Formula C₂₂H₁₅Cl₂N₃O

MW 408.29

InChIKey TZCXQSNBTXDAJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.69766

PSA 67.89

MR 111.974

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.08295

PM7_Total_Energy_ev -4290.37065

PM7_Electronic_Energy_ev -35582.0175

PM7_Dipole_Debye 8.32935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.99

PM7_LUMO_Energy_ev -1.755

PM7_COSMO_Area_square_ang 379.67

PM7_COSMO_Volue_cubic_ang 467.35

PM7_Electron_Affinity_ev 1.755

PM7_Ionization_Energy_ev 9.99

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -5.8725

PM7_Electronigativity_ev 5.8725

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 4.187766393442623

OPENEYE_Name (8~{S})-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5~{H}-pyrrolizine-1-carbonitrile

SMILES C(#N)c1ccc(cc1)CC23C(=C(C(=O)N2CCC3)c4cc(cc(c4)Cl)Cl)C#N

Canonical_SMILES N#CC1=C(c2cc(Cl)cc(c2)Cl)C(=O)N2[C@@]1(CCC2)Cc1ccc(cc1)C#N

InChI 1/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2

InChI_3D 1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1

AuxInfo 1/0/N:18,5,6,3,4,19,20,7,8,9,22,1,2,12,10,11,13,14,15,16,17,21,27,28,23,24,25,26/E:(2,3)(4,5)(8,9)(17,18)(23,24)/rA:43cCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;;s1s3d4;d7s8;s5d6;s7d9;d8s9;s2;s11d15;s16;;s18;s18;s15s19;s12s21;t1;t2;s17s20s21;d17;s13;s14;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s22;s22;/rC:1.5065,7.0183,0;.2704,1.762,0;2.3811,5.5249,0;.6461,5.5168,0;2.3858,4.5197,0;.6508,4.5116,0;-1.5057,.8576,0;-1.4994,-.8775,0;-3.0051,-.0155,0;1.5113,6.0183,0;-1,-.0051,0;1.5207,4.008,0;-2.5057,.8569,0;-2.5045,-.8871,0;.5841,.8125,0;;.5923,-.8064,0;3.079,.0148,0;2.4872,.8214,0;2.4945,-.7973,0;1.5372,.508,0;1.529,2.258,0;1.5018,8.0183,0;-.0434,2.7115,0;1.5417,-.4924,0;.2883,-1.7591,0;-3.0076,1.7218,0;-3.0013,-1.7549,0;2.8125,5.7776,0;.2123,5.7653,0;2.8207,4.2731,0;.2183,4.2608,0;-1.2573,1.2916,0;-1.2465,-1.3088,0;-3.5051,-.0158,0;3.449,.3511,0;3.4521,-.3181,0;2.2818,1.2772,0;2.9191,1.0734,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.029,2.2603,0;1.029,2.2556,0;

Duplicates DB06972

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06972.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06972.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06972.sdf

Formula	C₂₂H₁₅Cl₂N₃O
MW	408.29
InChIKey	TZCXQSNBTXDAJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.69766
PSA	67.89
MR	111.974
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.08295
PM7_Total_Energy_ev	-4290.37065
PM7_Electronic_Energy_ev	-35582.0175
PM7_Dipole_Debye	8.32935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.99
PM7_LUMO_Energy_ev	-1.755
PM7_COSMO_Area_square_ang	379.67
PM7_COSMO_Volue_cubic_ang	467.35
PM7_Electron_Affinity_ev	1.755
PM7_Ionization_Energy_ev	9.99
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-5.8725
PM7_Electronigativity_ev	5.8725
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	4.187766393442623
OPENEYE_Name	(8~{S})-8-[(4-cyanophenyl)methyl]-2-(3,5-dichlorophenyl)-3-oxo-6,7-dihydro-5~{H}-pyrrolizine-1-carbonitrile
SMILES	C(#N)c1ccc(cc1)CC23C(=C(C(=O)N2CCC3)c4cc(cc(c4)Cl)Cl)C#N
Canonical_SMILES	N#CC1=C(c2cc(Cl)cc(c2)Cl)C(=O)N2[C@@]1(CCC2)Cc1ccc(cc1)C#N
InChI	1/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2
InChI_3D	1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1
AuxInfo	1/0/N:18,5,6,3,4,19,20,7,8,9,22,1,2,12,10,11,13,14,15,16,17,21,27,28,23,24,25,26/E:(2,3)(4,5)(8,9)(17,18)(23,24)/rA:43cCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHH/rB:;;;d3;s4;;;;s1s3d4;d7s8;s5d6;s7d9;d8s9;s2;s11d15;s16;;s18;s18;s15s19;s12s21;t1;t2;s17s20s21;d17;s13;s14;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s22;s22;/rC:1.5065,7.0183,0;.2704,1.762,0;2.3811,5.5249,0;.6461,5.5168,0;2.3858,4.5197,0;.6508,4.5116,0;-1.5057,.8576,0;-1.4994,-.8775,0;-3.0051,-.0155,0;1.5113,6.0183,0;-1,-.0051,0;1.5207,4.008,0;-2.5057,.8569,0;-2.5045,-.8871,0;.5841,.8125,0;;.5923,-.8064,0;3.079,.0148,0;2.4872,.8214,0;2.4945,-.7973,0;1.5372,.508,0;1.529,2.258,0;1.5018,8.0183,0;-.0434,2.7115,0;1.5417,-.4924,0;.2883,-1.7591,0;-3.0076,1.7218,0;-3.0013,-1.7549,0;2.8125,5.7776,0;.2123,5.7653,0;2.8207,4.2731,0;.2183,4.2608,0;-1.2573,1.2916,0;-1.2465,-1.3088,0;-3.5051,-.0158,0;3.449,.3511,0;3.4521,-.3181,0;2.2818,1.2772,0;2.9191,1.0734,0;2.9286,-1.0454,0;2.2932,-1.255,0;2.029,2.2603,0;1.029,2.2556,0;
Duplicates	DB06972
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06972.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06972.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06972.sdf