CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189018_p7 (2531048)

Formula C₂₄H₂₆ClN₄O

MW 421.95

InChIKey JBNHQJVJLARADC-QALMRESFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 5.8079

PSA 60.98

MR 132.497

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.47548

PM7_Total_Energy_ev -4598.58268

PM7_Electronic_Energy_ev -40252.47751

PM7_Dipole_Debye 31.42042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.217

PM7_LUMO_Energy_ev -3.916

PM7_COSMO_Area_square_ang 428.84

PM7_COSMO_Volue_cubic_ang 505.45

PM7_Electron_Affinity_ev 3.916

PM7_Ionization_Energy_ev 10.217

PM7_Energy_Gap_ev 6.301

PM7_Global_Hardness_ev 3.1505

PM7_Global_Softness_ev 0.31740993493096337

PM7_Chemical_Potential_ev -7.0665

PM7_Electronigativity_ev 7.0665

PM7_Back_Donation_Energy_ev -0.787625

PM7_Electrophilicity_ev 7.9249995635613395

OPENEYE_Name 2-(3-chloro-2-methyl-anilino)-~{N}-(4-piperazin-4-ium-1-ylphenyl)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CC[NH2+]CC3)Nc4cccc(c4C)Cl

Canonical_SMILES O=C(c1ccccc1Nc1cccc(c1C)Cl)Nc1ccc(cc1)N1CC[NH2+]CC1

InChI 1/C24H25ClN4O/c1-17-21(25)6-4-8-22(17)28-23-7-3-2-5-20(23)24(30)27-18-9-11-19(12-10-18)29-15-13-26-14-16-29/h2-12,26,28H,13-16H2,1H3,(H,27,30)/p+1/fC24H26ClN4O/h26-27H/q+1

InChI_3D 1S/C24H25ClN4O/c1-17-21(25)6-4-8-22(17)28-23-7-3-2-5-20(23)24(30)27-18-9-11-19(12-10-18)29-15-13-26-14-16-29/h2-12,26,28H,13-16H2,1H3,(H,27,30)/p+1

AuxInfo 1/1/N:24,1,2,3,4,11,7,8,9,10,5,6,20,21,22,23,13,15,14,12,18,17,16,19,30,25,28,27,26,29/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;s20s21;s14s22s23;s16s17;s15s19;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s27;s28;s25;/rC:.8614,-8.5132,0;1.7245,-9.0182,0;5.8489,-8.6515,0;.8614,-7.5131,0;1.7349,-3.0002,0;-.0001,-3.0002,0;2.5965,-8.5182,0;4.9866,-8.1452,0;1.7349,-4.0054,0;-.0001,-4.0054,0;6.7217,-8.1527,0;1.7334,-7.0131,0;5.8608,-6.6464,0;.8674,-2.5027,0;.8674,-4.5131,0;2.6054,-7.5131,0;4.9881,-7.1451,0;6.732,-7.1476,0;1.7334,-6.0131,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;5.8622,-5.6464,0;.8674,.5075,0;.8674,-1.5027,0;4.1235,-6.6426,0;.8674,-5.5131,0;2.5995,-5.5131,0;7.6002,-6.6515,0;.4276,-8.7619,0;1.7223,-9.5182,0;5.846,-9.1515,0;.4288,-7.2625,0;2.1675,-2.7496,0;-.4327,-2.7496,0;3.028,-8.7708,0;4.5524,-8.3933,0;2.1686,-4.2541,0;-.4338,-4.2541,0;7.1528,-8.4059,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;6.3622,-5.6471,0;5.3622,-5.6456,0;5.863,-5.1464,0;.5453,.8899,0;4.125,-6.1426,0;.4344,-5.7631,0;1.1895,.8899,0;

Duplicates CHEMBL5189018_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p7.sdf

Formula	C₂₄H₂₆ClN₄O
MW	421.95
InChIKey	JBNHQJVJLARADC-QALMRESFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	5.8079
PSA	60.98
MR	132.497
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.47548
PM7_Total_Energy_ev	-4598.58268
PM7_Electronic_Energy_ev	-40252.47751
PM7_Dipole_Debye	31.42042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.217
PM7_LUMO_Energy_ev	-3.916
PM7_COSMO_Area_square_ang	428.84
PM7_COSMO_Volue_cubic_ang	505.45
PM7_Electron_Affinity_ev	3.916
PM7_Ionization_Energy_ev	10.217
PM7_Energy_Gap_ev	6.301
PM7_Global_Hardness_ev	3.1505
PM7_Global_Softness_ev	0.31740993493096337
PM7_Chemical_Potential_ev	-7.0665
PM7_Electronigativity_ev	7.0665
PM7_Back_Donation_Energy_ev	-0.787625
PM7_Electrophilicity_ev	7.9249995635613395
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)-~{N}-(4-piperazin-4-ium-1-ylphenyl)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CC[NH2+]CC3)Nc4cccc(c4C)Cl
Canonical_SMILES	O=C(c1ccccc1Nc1cccc(c1C)Cl)Nc1ccc(cc1)N1CC[NH2+]CC1
InChI	1/C24H25ClN4O/c1-17-21(25)6-4-8-22(17)28-23-7-3-2-5-20(23)24(30)27-18-9-11-19(12-10-18)29-15-13-26-14-16-29/h2-12,26,28H,13-16H2,1H3,(H,27,30)/p+1/fC24H26ClN4O/h26-27H/q+1
InChI_3D	1S/C24H25ClN4O/c1-17-21(25)6-4-8-22(17)28-23-7-3-2-5-20(23)24(30)27-18-9-11-19(12-10-18)29-15-13-26-14-16-29/h2-12,26,28H,13-16H2,1H3,(H,27,30)/p+1
AuxInfo	1/1/N:24,1,2,3,4,11,7,8,9,10,5,6,20,21,22,23,13,15,14,12,18,17,16,19,30,25,28,27,26,29/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;s20s21;s14s22s23;s16s17;s15s19;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s27;s28;s25;/rC:.8614,-8.5132,0;1.7245,-9.0182,0;5.8489,-8.6515,0;.8614,-7.5131,0;1.7349,-3.0002,0;-.0001,-3.0002,0;2.5965,-8.5182,0;4.9866,-8.1452,0;1.7349,-4.0054,0;-.0001,-4.0054,0;6.7217,-8.1527,0;1.7334,-7.0131,0;5.8608,-6.6464,0;.8674,-2.5027,0;.8674,-4.5131,0;2.6054,-7.5131,0;4.9881,-7.1451,0;6.732,-7.1476,0;1.7334,-6.0131,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;5.8622,-5.6464,0;.8674,.5075,0;.8674,-1.5027,0;4.1235,-6.6426,0;.8674,-5.5131,0;2.5995,-5.5131,0;7.6002,-6.6515,0;.4276,-8.7619,0;1.7223,-9.5182,0;5.846,-9.1515,0;.4288,-7.2625,0;2.1675,-2.7496,0;-.4327,-2.7496,0;3.028,-8.7708,0;4.5524,-8.3933,0;2.1686,-4.2541,0;-.4338,-4.2541,0;7.1528,-8.4059,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;6.3622,-5.6471,0;5.3622,-5.6456,0;5.863,-5.1464,0;.5453,.8899,0;4.125,-6.1426,0;.4344,-5.7631,0;1.1895,.8899,0;
Duplicates	CHEMBL5189018_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189018_p7.sdf