CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193563_p0 (2536066)

Formula C₂₁H₂₆ClN₃O₂

MW 387.91

InChIKey WTLPSCUZQRKXJR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.8205

PSA 55.81

MR 114.981

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.37284

PM7_Total_Energy_ev -4344.5622

PM7_Electronic_Energy_ev -35290.13364

PM7_Dipole_Debye 4.53417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.642

PM7_COSMO_Area_square_ang 406.3

PM7_COSMO_Volue_cubic_ang 474.76

PM7_Electron_Affinity_ev 0.642

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 2.7637302123552123

OPENEYE_Name 4-[[(3~{R},5~{S})-4-[(3-chlorophenyl)methyl]-3,5-dimethyl-piperazin-1-yl]methyl]benzenecarbohydroxamic acid

SMILES c1cc(cc(c1)Cl)CN2C(CN(CC2C)Cc3ccc(cc3)C(=O)NO)C

Canonical_SMILES ONC(=O)c1ccc(cc1)CN1C[C@H](C)N([C@@H](C1)C)Cc1cccc(c1)Cl

InChI 1/C21H26ClN3O2/c1-15-11-24(13-17-6-8-19(9-7-17)21(26)23-27)12-16(2)25(15)14-18-4-3-5-20(22)10-18/h3-10,15-16,27H,11-14H2,1-2H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H26ClN3O2/c1-15-11-24(13-17-6-8-19(9-7-17)21(26)23-27)12-16(2)25(15)14-18-4-3-5-20(22)10-18/h3-10,15-16,27H,11-14H2,1-2H3,(H,23,26)/t15-,16+

AuxInfo 1/1/N:18,19,1,4,7,5,6,2,3,8,14,15,20,21,16,17,10,11,9,12,13,27,24,22,23,25,26/E:(1,2)(6,7)(8,9)(11,12)(15,16)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;s10;s11;s14s15s20;s16s17s21;s13;d13;s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s26;/rC:-.0023,5.0139,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.0021,4.0139,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8675,5.5178,0;1.7372,4.0165,0;.8674,-4.508,0;.8674,-2.4976,0;.8674,3.5126,0;1.7417,5.0216,0;.8674,-5.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7228,.6979,0;3.4576,.6979,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;.0014,-6.008,0;1.7334,-7.008,0;2.607,5.5229,0;-.436,5.2626,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4306,3.7632,0;-.4338,-2.7566,0;2.1686,-2.7566,0;.8653,6.0178,0;2.1698,3.7658,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.1728,1.4743,0;1.9076,1.4743,0;-1.6351,.2057,0;-1.8106,1.1901,0;-2.2151,.6101,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;2.1664,-5.758,0;2.1664,-7.258,0;

Duplicates CHEMBL5193563_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p0.sdf

Formula	C₂₁H₂₆ClN₃O₂
MW	387.91
InChIKey	WTLPSCUZQRKXJR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.8205
PSA	55.81
MR	114.981
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.37284
PM7_Total_Energy_ev	-4344.5622
PM7_Electronic_Energy_ev	-35290.13364
PM7_Dipole_Debye	4.53417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.642
PM7_COSMO_Area_square_ang	406.3
PM7_COSMO_Volue_cubic_ang	474.76
PM7_Electron_Affinity_ev	0.642
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	2.7637302123552123
OPENEYE_Name	4-[[(3~{R},5~{S})-4-[(3-chlorophenyl)methyl]-3,5-dimethyl-piperazin-1-yl]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(cc(c1)Cl)CN2C(CN(CC2C)Cc3ccc(cc3)C(=O)NO)C
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN1C[C@H](C)N([C@@H](C1)C)Cc1cccc(c1)Cl
InChI	1/C21H26ClN3O2/c1-15-11-24(13-17-6-8-19(9-7-17)21(26)23-27)12-16(2)25(15)14-18-4-3-5-20(22)10-18/h3-10,15-16,27H,11-14H2,1-2H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H26ClN3O2/c1-15-11-24(13-17-6-8-19(9-7-17)21(26)23-27)12-16(2)25(15)14-18-4-3-5-20(22)10-18/h3-10,15-16,27H,11-14H2,1-2H3,(H,23,26)/t15-,16+
AuxInfo	1/1/N:18,19,1,4,7,5,6,2,3,8,14,15,20,21,16,17,10,11,9,12,13,27,24,22,23,25,26/E:(1,2)(6,7)(8,9)(11,12)(15,16)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;s10;s11;s14s15s20;s16s17s21;s13;d13;s24;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;s26;/rC:-.0023,5.0139,0;-.0001,-4.0105,0;1.7349,-4.0105,0;.0021,4.0139,0;-.0001,-3.0053,0;1.7349,-3.0053,0;.8675,5.5178,0;1.7372,4.0165,0;.8674,-4.508,0;.8674,-2.4976,0;.8674,3.5126,0;1.7417,5.0216,0;.8674,-5.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7228,.6979,0;3.4576,.6979,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;.0014,-6.008,0;1.7334,-7.008,0;2.607,5.5229,0;-.436,5.2626,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4306,3.7632,0;-.4338,-2.7566,0;2.1686,-2.7566,0;.8653,6.0178,0;2.1698,3.7658,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.1728,1.4743,0;1.9076,1.4743,0;-1.6351,.2057,0;-1.8106,1.1901,0;-2.2151,.6101,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;2.1664,-5.758,0;2.1664,-7.258,0;
Duplicates	CHEMBL5193563_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p0.sdf