CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00656_p7 (717)

Formula C₁₉H₂₃ClN₅O

MW 372.88

InChIKey PHLBKPHSAVXXEF-DQGGQASGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 2.5788

PSA 46.98

MR 112.082

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.26739

PM7_Total_Energy_ev -4129.31863

PM7_Electronic_Energy_ev -34252.71375

PM7_Dipole_Debye 8.8559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.255

PM7_LUMO_Energy_ev -3.549

PM7_COSMO_Area_square_ang 375.66

PM7_COSMO_Volue_cubic_ang 438.05

PM7_Electron_Affinity_ev 3.549

PM7_Ionization_Energy_ev 11.255

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -7.402

PM7_Electronigativity_ev 7.402

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 7.109992732935375

OPENEYE_Name 2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

SMILES c1cc(cc(c1)Cl)N2CC[NH+](CC2)CCCn3c(=O)n4ccccc4n3

Canonical_SMILES Clc1cccc(c1)N1CC[NH+](CC1)CCCn1nc2n(c1=O)cccc2

InChI 1/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2/p+1/fC19H23ClN5O/h22H/q+1

InChI_3D 1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2/p+1

AuxInfo 1/1/N:7,9,1,17,3,2,8,19,10,18,15,16,13,14,4,6,5,11,12,26,20,24,21,22,23,25/E:(11,12)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;d11;s5s13s14;s10s11s12;s12s18s20;s15s16s19;d12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:12.0466,-1.7387,0;11.279,-1.0978,0;11.8717,-2.7286,0;10.1632,-2.4266,0;10.3381,-1.4367,0;10.9291,-3.0775,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;8.6339,-1.1354,0;9.7515,.1915,0;7.8652,-.4879,0;8.9827,.839,0;5.2858,.5023,0;4.2858,.5023,0;6.2858,.5024,0;2.6938,-.3126,0;9.5733,-.7925,0;1.736,1.0058,0;3.2858,.5022,0;8.0358,.5025,0;3.0029,2.2678,0;10.755,-4.0623,0;12.5163,-1.5672,0;11.366,-.6055,0;12.2555,-3.049,0;9.6927,-2.596,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;8.8839,-1.5684,0;8.2506,-1.4564,0;10.0027,.6238,0;10.2207,.0187,0;7.6152,-.9209,0;7.395,-.3178,0;8.7352,1.2734,0;9.367,1.1589,0;5.2858,1.0023,0;5.2858,.0023,0;4.2858,.0023,0;4.2858,1.0023,0;6.2858,1.0024,0;6.2858,.0024,0;7.9508,.9952,0;

Duplicates DB00656_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p7.sdf

Formula	C₁₉H₂₃ClN₅O
MW	372.88
InChIKey	PHLBKPHSAVXXEF-DQGGQASGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	2.5788
PSA	46.98
MR	112.082
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.26739
PM7_Total_Energy_ev	-4129.31863
PM7_Electronic_Energy_ev	-34252.71375
PM7_Dipole_Debye	8.8559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.255
PM7_LUMO_Energy_ev	-3.549
PM7_COSMO_Area_square_ang	375.66
PM7_COSMO_Volue_cubic_ang	438.05
PM7_Electron_Affinity_ev	3.549
PM7_Ionization_Energy_ev	11.255
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-7.402
PM7_Electronigativity_ev	7.402
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	7.109992732935375
OPENEYE_Name	2-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(cc(c1)Cl)N2CC[NH+](CC2)CCCn3c(=O)n4ccccc4n3
Canonical_SMILES	Clc1cccc(c1)N1CC[NH+](CC1)CCCn1nc2n(c1=O)cccc2
InChI	1/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2/p+1/fC19H23ClN5O/h22H/q+1
InChI_3D	1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2/p+1
AuxInfo	1/1/N:7,9,1,17,3,2,8,19,10,18,15,16,13,14,4,6,5,11,12,26,20,24,21,22,23,25/E:(11,12)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCNNNNN+OClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;d11;s5s13s14;s10s11s12;s12s18s20;s15s16s19;d12;s6;s1;s2;s3;s4;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/rC:12.0466,-1.7387,0;11.279,-1.0978,0;11.8717,-2.7286,0;10.1632,-2.4266,0;10.3381,-1.4367,0;10.9291,-3.0775,0;;.868,-.4979,0;0,1.0058,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;8.6339,-1.1354,0;9.7515,.1915,0;7.8652,-.4879,0;8.9827,.839,0;5.2858,.5023,0;4.2858,.5023,0;6.2858,.5024,0;2.6938,-.3126,0;9.5733,-.7925,0;1.736,1.0058,0;3.2858,.5022,0;8.0358,.5025,0;3.0029,2.2678,0;10.755,-4.0623,0;12.5163,-1.5672,0;11.366,-.6055,0;12.2555,-3.049,0;9.6927,-2.596,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;.868,2.0137,0;8.8839,-1.5684,0;8.2506,-1.4564,0;10.0027,.6238,0;10.2207,.0187,0;7.6152,-.9209,0;7.395,-.3178,0;8.7352,1.2734,0;9.367,1.1589,0;5.2858,1.0023,0;5.2858,.0023,0;4.2858,.0023,0;4.2858,1.0023,0;6.2858,1.0024,0;6.2858,.0024,0;7.9508,.9952,0;
Duplicates	DB00656_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00656_p7.sdf