CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07227_p7 (6623)

Formula C₂₂H₂₁ClN₅O

MW 406.89

InChIKey JNUGFGAVPBYSHF-XBODPIQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.52238

PSA 66.36

MR 119.611

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.28288

PM7_Total_Energy_ev -4470.15504

PM7_Electronic_Energy_ev -39976.71315

PM7_Dipole_Debye 11.67023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.969

PM7_LUMO_Energy_ev -4.423

PM7_COSMO_Area_square_ang 370.73

PM7_COSMO_Volue_cubic_ang 490.79

PM7_Electron_Affinity_ev 4.423

PM7_Ionization_Energy_ev 11.969

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -8.196

PM7_Electronigativity_ev 8.196

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 8.901989928438908

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH+]3CC(=O)N(CC3)c4cccc(c4)Cl

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[N@@H+]1CCN(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/p+1/fC22H21ClN5O/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-4.5438,-.7161,0;1.7371,-2.9989,0;-4.4913,1.0137,0;-3.0171,.0988,0;-3.9612,1.8678,0;-2.487,.9529,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-4.0165,.1336,0;-2.9564,1.8417,0;.8674,-1.4976,0;-.0069,-3.0066,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.4291,2.6914,0;-.2601,2.851,0;-5.0711,-1.5658,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-.8722,-3.5079,0;2.1708,-3.2476,0;-4.991,1.0289,0;-2.7816,-.3423,0;-4.1986,2.3079,0;-1.9873,.9355,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.1978,4.7733,0;-2.7643,4.5928,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB07227_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p7.sdf

Formula	C₂₂H₂₁ClN₅O
MW	406.89
InChIKey	JNUGFGAVPBYSHF-XBODPIQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.52238
PSA	66.36
MR	119.611
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.28288
PM7_Total_Energy_ev	-4470.15504
PM7_Electronic_Energy_ev	-39976.71315
PM7_Dipole_Debye	11.67023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.969
PM7_LUMO_Energy_ev	-4.423
PM7_COSMO_Area_square_ang	370.73
PM7_COSMO_Volue_cubic_ang	490.79
PM7_Electron_Affinity_ev	4.423
PM7_Ionization_Energy_ev	11.969
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-8.196
PM7_Electronigativity_ev	8.196
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	8.901989928438908
OPENEYE_Name	4-[[5-[[(1~{S})-4-(3-chlorophenyl)-3-oxo-piperazin-1-ium-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH+]3CC(=O)N(CC3)c4cccc(c4)Cl
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[N@@H+]1CCN(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/p+1/fC22H21ClN5O/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-4.5438,-.7161,0;1.7371,-2.9989,0;-4.4913,1.0137,0;-3.0171,.0988,0;-3.9612,1.8678,0;-2.487,.9529,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;-.6613,4.5859,0;-2.2791,4.472,0;-4.0165,.1336,0;-2.9564,1.8417,0;.8674,-1.4976,0;-.0069,-3.0066,0;-.9043,3.6158,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.4291,2.6914,0;-.2601,2.851,0;-5.0711,-1.5658,0;-1.5114,5.1152,0;-1.9018,3.5411,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-.8722,-3.5079,0;2.1708,-3.2476,0;-4.991,1.0289,0;-2.7816,-.3423,0;-4.1986,2.3079,0;-1.9873,.9355,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;-.1978,4.7733,0;-2.7643,4.5928,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.8539,2.9551,0;-2.0043,2.4278,0;.1223,3.1731,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB07227_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07227_p7.sdf