CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07227_p0 (6622)

Formula C₂₂H₂₀ClN₅O

MW 405.89

InChIKey JNUGFGAVPBYSHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.30818

PSA 65.16

MR 118.648

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.88026

PM7_Total_Energy_ev -4463.44416

PM7_Electronic_Energy_ev -39546.86773

PM7_Dipole_Debye 5.52676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 367.9

PM7_COSMO_Volue_cubic_ang 488.26

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 3.00070361328125

OPENEYE_Name 4-[[5-[[(1~{S})-4-(3-chlorophenyl)-3-oxo-piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)Cn2cncc2CN3CC(=O)N(CC3)c4cccc(c4)Cl

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN1CCN(C(=O)C1)c1cccc(c1)Cl

InChI 1/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2

InChI_3D 1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2

AuxInfo 1/0/N:2,8,7,3,4,5,6,20,19,9,1,10,21,22,18,11,12,13,15,14,16,17,29,23,24,27,25,26,28/E:(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;s2;;;;s1s3d4;s5d6;s7d9;d8s9;d10;;s17;;s19;s13;s16;t1;s10d11;s11s16s21;s14s17s19;s18s20s22;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-4.707,2.5443,0;1.7371,-2.9989,0;-3.5523,3.8334,0;-3.0143,2.184,0;-2.5967,4.1452,0;-2.0587,2.4957,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;1.6782,4.0979,0;.3675,5.0531,0;-3.7563,2.8544,0;-1.845,3.4779,0;.8674,-1.4976,0;-.0069,-3.0066,0;.8674,3.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8943,3.788,0;.8674,2.5126,0;-5.6577,2.2342,0;1.3691,5.0504,0;.0564,4.0981,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-.8722,-3.5079,0;2.1708,-3.2476,0;-3.9248,4.167,0;-3.1184,1.6949,0;-2.4947,4.6347,0;-1.6877,2.1605,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;2.1535,3.9426,0;.0743,5.4581,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-1.0494,4.2633,0;-.7393,3.3126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates DB07227_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p0.sdf

Formula	C₂₂H₂₀ClN₅O
MW	405.89
InChIKey	JNUGFGAVPBYSHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.30818
PSA	65.16
MR	118.648
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.88026
PM7_Total_Energy_ev	-4463.44416
PM7_Electronic_Energy_ev	-39546.86773
PM7_Dipole_Debye	5.52676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	367.9
PM7_COSMO_Volue_cubic_ang	488.26
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	3.00070361328125
OPENEYE_Name	4-[[5-[[(1~{S})-4-(3-chlorophenyl)-3-oxo-piperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CN3CC(=O)N(CC3)c4cccc(c4)Cl
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN1CCN(C(=O)C1)c1cccc(c1)Cl
InChI	1/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
InChI_3D	1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
AuxInfo	1/0/N:2,8,7,3,4,5,6,20,19,9,1,10,21,22,18,11,12,13,15,14,16,17,29,23,24,27,25,26,28/E:(4,5)(6,7)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d2;s2;;;;s1s3d4;s5d6;s7d9;d8s9;d10;;s17;;s19;s13;s16;t1;s10d11;s11s16s21;s14s17s19;s18s20s22;d17;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-4.707,2.5443,0;1.7371,-2.9989,0;-3.5523,3.8334,0;-3.0143,2.184,0;-2.5967,4.1452,0;-2.0587,2.4957,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;1.6782,4.0979,0;.3675,5.0531,0;-3.7563,2.8544,0;-1.845,3.4779,0;.8674,-1.4976,0;-.0069,-3.0066,0;.8674,3.5126,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-.8943,3.788,0;.8674,2.5126,0;-5.6577,2.2342,0;1.3691,5.0504,0;.0564,4.0981,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-.8722,-3.5079,0;2.1708,-3.2476,0;-3.9248,4.167,0;-3.1184,1.6949,0;-2.4947,4.6347,0;-1.6877,2.1605,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;2.1535,3.9426,0;.0743,5.4581,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-1.0494,4.2633,0;-.7393,3.3126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	DB07227_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p0.sdf