CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192136_p7 (105797)

Formula C₁₉H₂₃ClN₅O₂

MW 388.88

InChIKey FNUZSRSXQFIOPL-NWEGIWFGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.2844

PSA 67.21

MR 114.105

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.69989

PM7_Total_Energy_ev -4424.53204

PM7_Electronic_Energy_ev -36484.70161

PM7_Dipole_Debye 10.51519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.854

PM7_LUMO_Energy_ev -3.556

PM7_COSMO_Area_square_ang 384.71

PM7_COSMO_Volue_cubic_ang 449.26

PM7_Electron_Affinity_ev 3.556

PM7_Ionization_Energy_ev 10.854

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -7.205

PM7_Electronigativity_ev 7.205

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 7.113185119210742

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

SMILES c1cc(c(cc1N2CC[NH+](CC2)CCCn3c(=O)n4ccccc4n3)Cl)O

Canonical_SMILES Clc1cc(ccc1O)N1CC[NH+](CC1)CCCn1nc2n(c1=O)cccc2

InChI 1/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2/p+1/fC19H23ClN5O2/h22H/q+1

InChI_3D 1S/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2/p+1

AuxInfo 1/1/N:7,9,17,8,1,2,19,10,18,15,16,13,14,3,4,6,5,11,12,27,20,24,21,22,23,26,25/E:(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;d11;s4s13s14;s10s11s12;s12s18s20;s15s16s19;d12;s5;s6;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s26;s24;/rC:11.279,-1.0978,0;12.0466,-1.7387,0;10.1632,-2.4266,0;10.3381,-1.4367,0;11.8717,-2.7286,0;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;12.6393,-3.3694,0;10.755,-4.0623,0;11.366,-.6055,0;12.5163,-1.5672,0;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;13.1088,-3.1972,0;7.9508,.9952,0;

Duplicates ChEBI192136_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p7.sdf

Formula	C₁₉H₂₃ClN₅O₂
MW	388.88
InChIKey	FNUZSRSXQFIOPL-NWEGIWFGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.2844
PSA	67.21
MR	114.105
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.69989
PM7_Total_Energy_ev	-4424.53204
PM7_Electronic_Energy_ev	-36484.70161
PM7_Dipole_Debye	10.51519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.854
PM7_LUMO_Energy_ev	-3.556
PM7_COSMO_Area_square_ang	384.71
PM7_COSMO_Volue_cubic_ang	449.26
PM7_Electron_Affinity_ev	3.556
PM7_Ionization_Energy_ev	10.854
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-7.205
PM7_Electronigativity_ev	7.205
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	7.113185119210742
OPENEYE_Name	2-[3-[4-(3-chloro-4-hydroxy-phenyl)piperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES	c1cc(c(cc1N2CC[NH+](CC2)CCCn3c(=O)n4ccccc4n3)Cl)O
Canonical_SMILES	Clc1cc(ccc1O)N1CC[NH+](CC1)CCCn1nc2n(c1=O)cccc2
InChI	1/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2/p+1/fC19H23ClN5O2/h22H/q+1
InChI_3D	1S/C19H22ClN5O2/c20-16-14-15(5-6-17(16)26)23-12-10-22(11-13-23)7-3-9-25-19(27)24-8-2-1-4-18(24)21-25/h1-2,4-6,8,14,26H,3,7,9-13H2/p+1
AuxInfo	1/1/N:7,9,17,8,1,2,19,10,18,15,16,13,14,3,4,6,5,11,12,27,20,24,21,22,23,26,25/E:(10,11)(12,13)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;d9;s8;;;;s13;s14;;s17;s17;d11;s4s13s14;s10s11s12;s12s18s20;s15s16s19;d12;s5;s6;s1;s2;s3;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s26;s24;/rC:11.279,-1.0978,0;12.0466,-1.7387,0;10.1632,-2.4266,0;10.3381,-1.4367,0;11.8717,-2.7286,0;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;12.6393,-3.3694,0;10.755,-4.0623,0;11.366,-.6055,0;12.5163,-1.5672,0;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;13.1088,-3.1972,0;7.9508,.9952,0;
Duplicates	ChEBI192136_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192136_p7.sdf