CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196358 (2539136)

Formula C₂₆H₂₆ClN₃O₃

MW 463.96

InChIKey PDRRQSMUVSMDNP-OTIVJZDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 5.4369

PSA 72.88

MR 139.056

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.2151

PM7_Total_Energy_ev -5255.77402

PM7_Electronic_Energy_ev -45959.96289

PM7_Dipole_Debye 3.77777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.99

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 463.61

PM7_COSMO_Volue_cubic_ang 546.32

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 7.99

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -4.408

PM7_Electronigativity_ev 4.408

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 2.7122367392518147

OPENEYE_Name 2-[(2-chlorobenzoyl)amino]-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]benzoic acid

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2C(=O)O)N3CCN(CC3)c4cccc(c4C)C)Cl

Canonical_SMILES OC(=O)c1cc(ccc1NC(=O)c1ccccc1Cl)N1CCN(CC1)c1cccc(c1C)C

InChI 1/C26H26ClN3O3/c1-17-6-5-9-24(18(17)2)30-14-12-29(13-15-30)19-10-11-23(21(16-19)26(32)33)28-25(31)20-7-3-4-8-22(20)27/h3-11,16H,12-15H2,1-2H3,(H,28,31)(H,32,33)/f/h28,32H

InChI_3D 1S/C26H26ClN3O3/c1-17-6-5-9-24(18(17)2)30-14-12-29(13-15-30)19-10-11-23(21(16-19)26(32)33)28-25(31)20-7-3-4-8-22(20)27/h3-11,16H,12-15H2,1-2H3,(H,28,31)(H,32,33)

AuxInfo 1/1/N:25,26,1,2,3,5,4,9,6,7,8,21,22,23,24,10,13,14,15,11,12,18,17,16,19,20,33,29,27,28,30,31,32/E:(12,13)(14,15)(32,33)/F:25,26,1,2,3,5,4,9,6,7,8,21,22,23,24,10,13,14,15,11,12,18,17,16,19,20,33,29,27,28,30,32,31/E:(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;d7;s2;;d4;s10;s5;d13;s7d10;d6s14;s8d12;d9s11;s11;s12;;;s21;s22;s13;s14;s15s21s22;s16s23s24;s17s19;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s29;s32;/rC:2.6055,-7.5081,0;1.7424,-8.0131,0;1.7349,4.0255,0;2.6054,-6.508,0;.8674,4.523,0;1.7349,3.0203,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.8704,-7.5131,0;-.0001,-1.9951,0;1.7334,-6.008,0;-.0001,-3.0003,0;-.0001,4.0255,0;-.0001,3.0203,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;.8615,-6.508,0;1.7334,-5.008,0;-.8676,-3.4977,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8654,4.5268,0;-1.5182,2.1498,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.7321,-2.9952,0;-.8705,-4.4977,0;-.006,-6.0106,0;3.0392,-7.7568,0;1.7446,-8.5131,0;2.1676,4.2761,0;3.0381,-6.2574,0;.8674,5.023,0;2.1686,2.7716,0;2.1675,-1.7445,0;2.1686,-3.249,0;.4388,-7.7657,0;-.4328,-1.7445,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.6148,4.9594,0;-1.116,4.0941,0;-1.298,4.7774,0;-1.2695,1.716,0;-1.7669,2.5835,0;-1.952,1.9011,0;.4344,-4.758,0;-1.3043,-4.7465,0;

Duplicates CHEMBL5196358

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196358.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196358.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196358.sdf

Formula	C₂₆H₂₆ClN₃O₃
MW	463.96
InChIKey	PDRRQSMUVSMDNP-OTIVJZDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	5.4369
PSA	72.88
MR	139.056
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.2151
PM7_Total_Energy_ev	-5255.77402
PM7_Electronic_Energy_ev	-45959.96289
PM7_Dipole_Debye	3.77777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.99
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	463.61
PM7_COSMO_Volue_cubic_ang	546.32
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	7.99
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-4.408
PM7_Electronigativity_ev	4.408
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	2.7122367392518147
OPENEYE_Name	2-[(2-chlorobenzoyl)amino]-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]benzoic acid
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2C(=O)O)N3CCN(CC3)c4cccc(c4C)C)Cl
Canonical_SMILES	OC(=O)c1cc(ccc1NC(=O)c1ccccc1Cl)N1CCN(CC1)c1cccc(c1C)C
InChI	1/C26H26ClN3O3/c1-17-6-5-9-24(18(17)2)30-14-12-29(13-15-30)19-10-11-23(21(16-19)26(32)33)28-25(31)20-7-3-4-8-22(20)27/h3-11,16H,12-15H2,1-2H3,(H,28,31)(H,32,33)/f/h28,32H
InChI_3D	1S/C26H26ClN3O3/c1-17-6-5-9-24(18(17)2)30-14-12-29(13-15-30)19-10-11-23(21(16-19)26(32)33)28-25(31)20-7-3-4-8-22(20)27/h3-11,16H,12-15H2,1-2H3,(H,28,31)(H,32,33)
AuxInfo	1/1/N:25,26,1,2,3,5,4,9,6,7,8,21,22,23,24,10,13,14,15,11,12,18,17,16,19,20,33,29,27,28,30,31,32/E:(12,13)(14,15)(32,33)/F:25,26,1,2,3,5,4,9,6,7,8,21,22,23,24,10,13,14,15,11,12,18,17,16,19,20,33,29,27,28,30,32,31/E:(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;d7;s2;;d4;s10;s5;d13;s7d10;d6s14;s8d12;d9s11;s11;s12;;;s21;s22;s13;s14;s15s21s22;s16s23s24;s17s19;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s29;s32;/rC:2.6055,-7.5081,0;1.7424,-8.0131,0;1.7349,4.0255,0;2.6054,-6.508,0;.8674,4.523,0;1.7349,3.0203,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.8704,-7.5131,0;-.0001,-1.9951,0;1.7334,-6.008,0;-.0001,-3.0003,0;-.0001,4.0255,0;-.0001,3.0203,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;.8615,-6.508,0;1.7334,-5.008,0;-.8676,-3.4977,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8654,4.5268,0;-1.5182,2.1498,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.7321,-2.9952,0;-.8705,-4.4977,0;-.006,-6.0106,0;3.0392,-7.7568,0;1.7446,-8.5131,0;2.1676,4.2761,0;3.0381,-6.2574,0;.8674,5.023,0;2.1686,2.7716,0;2.1675,-1.7445,0;2.1686,-3.249,0;.4388,-7.7657,0;-.4328,-1.7445,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.6148,4.9594,0;-1.116,4.0941,0;-1.298,4.7774,0;-1.2695,1.716,0;-1.7669,2.5835,0;-1.952,1.9011,0;.4344,-4.758,0;-1.3043,-4.7465,0;
Duplicates	CHEMBL5196358
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196358.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196358.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196358.sdf