CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193563_p7 (2536067)

Formula C₂₁H₂₇ClN₃O₂

MW 388.92

InChIKey WTLPSCUZQRKXJR-BVGRLIFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.0347

PSA 57.01

MR 115.943

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.72246

PM7_Total_Energy_ev -4352.06721

PM7_Electronic_Energy_ev -35764.01219

PM7_Dipole_Debye 12.81496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.179

PM7_LUMO_Energy_ev -3.957

PM7_COSMO_Area_square_ang 409.17

PM7_COSMO_Volue_cubic_ang 477.87

PM7_Electron_Affinity_ev 3.957

PM7_Ionization_Energy_ev 11.179

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -7.568

PM7_Electronigativity_ev 7.568

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 7.930576571586818

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

SMILES c1cc(cc(c1)Cl)C[NH+]2C(CN(CC2C)Cc3ccc(cc3)C(=O)NO)C

Canonical_SMILES ONC(=O)c1ccc(cc1)CN1C[C@H](C)[N@H+]([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)/p+1/fC21H27ClN3O2/h23,25H/q+1

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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-2.5367,4.2037,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-1.8891,3.4417,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-2.1961,5.1494,0;-.5637,4.5615,0;.8674,-4.508,0;.8674,-2.4976,0;-.9043,3.6158,0;-1.2079,5.3332,0;.8674,-5.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7228,.6979,0;2.3397,2.6472,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;.0014,-6.008,0;1.7334,-7.008,0;-.869,6.274,0;-3.0287,4.1145,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-2.0585,2.9713,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-2.5199,5.5304,0;-.0713,4.6486,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.1728,1.4743,0;2.227,.9173,0;-1.6351,.2057,0;-1.8106,1.1901,0;-2.2151,.6101,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;2.1664,-5.758,0;2.1664,-7.258,0;1.1895,1.895,0;

Duplicates CHEMBL5193563_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p7.sdf

Formula	C₂₁H₂₇ClN₃O₂
MW	388.92
InChIKey	WTLPSCUZQRKXJR-BVGRLIFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.0347
PSA	57.01
MR	115.943
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.72246
PM7_Total_Energy_ev	-4352.06721
PM7_Electronic_Energy_ev	-35764.01219
PM7_Dipole_Debye	12.81496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.179
PM7_LUMO_Energy_ev	-3.957
PM7_COSMO_Area_square_ang	409.17
PM7_COSMO_Volue_cubic_ang	477.87
PM7_Electron_Affinity_ev	3.957
PM7_Ionization_Energy_ev	11.179
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-7.568
PM7_Electronigativity_ev	7.568
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	7.930576571586818
OPENEYE_Name	4-[[(3~{R},5~{S})-4-[(3-chlorophenyl)methyl]-3,5-dimethyl-piperazin-4-ium-1-yl]methyl]benzenecarbohydroxamic acid
SMILES	c1cc(cc(c1)Cl)C[NH+]2C(CN(CC2C)Cc3ccc(cc3)C(=O)NO)C
Canonical_SMILES	ONC(=O)c1ccc(cc1)CN1C[C@H](C)[N@H+]([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)/p+1/fC21H27ClN3O2/h23,25H/q+1
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)/p+1/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:54cCCCCCCCCCCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-2.5367,4.2037,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-1.8891,3.4417,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-2.1961,5.1494,0;-.5637,4.5615,0;.8674,-4.508,0;.8674,-2.4976,0;-.9043,3.6158,0;-1.2079,5.3332,0;.8674,-5.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7228,.6979,0;2.3397,2.6472,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-6.008,0;.0014,-6.008,0;1.7334,-7.008,0;-.869,6.274,0;-3.0287,4.1145,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-2.0585,2.9713,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-2.5199,5.5304,0;-.0713,4.6486,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.1728,1.4743,0;2.227,.9173,0;-1.6351,.2057,0;-1.8106,1.1901,0;-2.2151,.6101,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;2.1664,-5.758,0;2.1664,-7.258,0;1.1895,1.895,0;
Duplicates	CHEMBL5193563_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193563_p7.sdf