CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185871_p7 (2527684)

Formula C₂₅H₂₆Cl₂N₅O₂

MW 499.42

InChIKey MUDSTASCLPLIBL-MVQXDLQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 5.8336

PSA 90.94

MR 144.621

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.05588

PM7_Total_Energy_ev -5470.62786

PM7_Electronic_Energy_ev -46559.96581

PM7_Dipole_Debye 42.80458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.455

PM7_LUMO_Energy_ev -3.745

PM7_COSMO_Area_square_ang 503.07

PM7_COSMO_Volue_cubic_ang 569.47

PM7_Electron_Affinity_ev 3.745

PM7_Ionization_Energy_ev 10.455

PM7_Energy_Gap_ev 6.71

PM7_Global_Hardness_ev 3.355

PM7_Global_Softness_ev 0.29806259314456035

PM7_Chemical_Potential_ev -7.1

PM7_Electronigativity_ev 7.1

PM7_Back_Donation_Energy_ev -0.83875

PM7_Electrophilicity_ev 7.512667660208644

OPENEYE_Name ~{N}-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3~{S},5~{R})-3,5-dimethylpiperazin-4-ium-1-yl]pyridine-3-carboxamide

SMILES c1cc(cc(c1)Cl)C(=O)Nc2cc(ccc2Cl)NC(=O)c3ccc(nc3)N4CC([NH2+]C(C4)C)C

Canonical_SMILES Clc1cccc(c1)C(=O)Nc1cc(ccc1Cl)NC(=O)c1ccc(nc1)N1C[C@H](C)[NH2+][C@@H](C1)C

InChI 1/C25H25Cl2N5O2/c1-15-13-32(14-16(2)29-15)23-9-6-18(12-28-23)25(34)30-20-7-8-21(27)22(11-20)31-24(33)17-4-3-5-19(26)10-17/h3-12,15-16,29H,13-14H2,1-2H3,(H,30,34)(H,31,33)/p+1/fC25H26Cl2N5O2/h29-31H/q+1

InChI_3D 1S/C25H25Cl2N5O2/c1-15-13-32(14-16(2)29-15)23-9-6-18(12-28-23)25(34)30-20-7-8-21(27)22(11-20)31-24(33)17-4-3-5-19(26)10-17/h3-12,15-16,29H,13-14H2,1-2H3,(H,30,34)(H,31,33)/p+1/t15-,16+

AuxInfo 1/1/N:24,25,1,2,5,3,4,6,7,8,9,10,20,21,22,23,11,12,15,13,16,14,17,18,19,33,34,26,27,29,30,28,31,32/E:(1,2)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4;d3;;;;s2d8;s3d10;s4d9;s9;d5s8;s6d14;s7;s11;s12;;;s20;s21;s22;s23;s10d17;s22s23;s17s20s21;s13s19;s14s18;d18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s27;s29;s30;s27;/rC:6.0484,-5.519,0;6.0484,-4.519,0;;4.3302,.495,0;5.1764,-6.0191,0;5.2,-.0089,0;-.8675,.4975,0;4.3133,-4.514,0;3.4605,-1.0063,0;.8675,1.5027,0;5.1853,-4.0139,0;.8675,.4975,0;3.4648,-.0063,0;4.3303,-1.5102,0;4.3044,-5.5191,0;5.2044,-1.014,0;-.8675,1.5027,0;5.1897,-3.0139,0;1.7328,-.0038,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-1.4836,4.8418,0;-5.1955,2.2873,0;0,2.0104,0;-3.4788,3.0001,0;-1.735,2.0001,0;2.5995,.495,0;4.3259,-2.5101,0;6.0579,-2.5178,0;1.7313,-1.0038,0;3.4369,-6.0165,0;6.0697,-1.5152,0;6.481,-5.7697,0;6.4822,-4.2703,0;0,-.5,0;4.3302,.995,0;5.1764,-6.5191,0;5.6326,.2418,0;-1.3001,.2469,0;3.8818,-4.2614,0;3.0268,-1.255,0;1.3012,1.7514,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.9282,3.8834,0;-3.6388,1.5245,0;-1.8669,5.1628,0;-1.1002,4.5208,0;-1.1626,5.2252,0;-5.112,2.7803,0;-5.279,1.7944,0;-5.6885,2.3708,0;-3.6503,3.4698,0;2.6003,.995,0;3.8918,-2.7582,0;-3.9708,2.9109,0;

Duplicates CHEMBL5185871_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185871_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185871_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185871_p7.sdf

Formula	C₂₅H₂₆Cl₂N₅O₂
MW	499.42
InChIKey	MUDSTASCLPLIBL-MVQXDLQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	5.8336
PSA	90.94
MR	144.621
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.05588
PM7_Total_Energy_ev	-5470.62786
PM7_Electronic_Energy_ev	-46559.96581
PM7_Dipole_Debye	42.80458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.455
PM7_LUMO_Energy_ev	-3.745
PM7_COSMO_Area_square_ang	503.07
PM7_COSMO_Volue_cubic_ang	569.47
PM7_Electron_Affinity_ev	3.745
PM7_Ionization_Energy_ev	10.455
PM7_Energy_Gap_ev	6.71
PM7_Global_Hardness_ev	3.355
PM7_Global_Softness_ev	0.29806259314456035
PM7_Chemical_Potential_ev	-7.1
PM7_Electronigativity_ev	7.1
PM7_Back_Donation_Energy_ev	-0.83875
PM7_Electrophilicity_ev	7.512667660208644
OPENEYE_Name	~{N}-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-6-[(3~{S},5~{R})-3,5-dimethylpiperazin-4-ium-1-yl]pyridine-3-carboxamide
SMILES	c1cc(cc(c1)Cl)C(=O)Nc2cc(ccc2Cl)NC(=O)c3ccc(nc3)N4CC([NH2+]C(C4)C)C
Canonical_SMILES	Clc1cccc(c1)C(=O)Nc1cc(ccc1Cl)NC(=O)c1ccc(nc1)N1C[C@H](C)[NH2+][C@@H](C1)C
InChI	1/C25H25Cl2N5O2/c1-15-13-32(14-16(2)29-15)23-9-6-18(12-28-23)25(34)30-20-7-8-21(27)22(11-20)31-24(33)17-4-3-5-19(26)10-17/h3-12,15-16,29H,13-14H2,1-2H3,(H,30,34)(H,31,33)/p+1/fC25H26Cl2N5O2/h29-31H/q+1
InChI_3D	1S/C25H25Cl2N5O2/c1-15-13-32(14-16(2)29-15)23-9-6-18(12-28-23)25(34)30-20-7-8-21(27)22(11-20)31-24(33)17-4-3-5-19(26)10-17/h3-12,15-16,29H,13-14H2,1-2H3,(H,30,34)(H,31,33)/p+1/t15-,16+
AuxInfo	1/1/N:24,25,1,2,5,3,4,6,7,8,9,10,20,21,22,23,11,12,15,13,16,14,17,18,19,33,34,26,27,29,30,28,31,32/E:(1,2)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d4;d3;;;;s2d8;s3d10;s4d9;s9;d5s8;s6d14;s7;s11;s12;;;s20;s21;s22;s23;s10d17;s22s23;s17s20s21;s13s19;s14s18;d18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s27;s29;s30;s27;/rC:6.0484,-5.519,0;6.0484,-4.519,0;;4.3302,.495,0;5.1764,-6.0191,0;5.2,-.0089,0;-.8675,.4975,0;4.3133,-4.514,0;3.4605,-1.0063,0;.8675,1.5027,0;5.1853,-4.0139,0;.8675,.4975,0;3.4648,-.0063,0;4.3303,-1.5102,0;4.3044,-5.5191,0;5.2044,-1.014,0;-.8675,1.5027,0;5.1897,-3.0139,0;1.7328,-.0038,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-1.4836,4.8418,0;-5.1955,2.2873,0;0,2.0104,0;-3.4788,3.0001,0;-1.735,2.0001,0;2.5995,.495,0;4.3259,-2.5101,0;6.0579,-2.5178,0;1.7313,-1.0038,0;3.4369,-6.0165,0;6.0697,-1.5152,0;6.481,-5.7697,0;6.4822,-4.2703,0;0,-.5,0;4.3302,.995,0;5.1764,-6.5191,0;5.6326,.2418,0;-1.3001,.2469,0;3.8818,-4.2614,0;3.0268,-1.255,0;1.3012,1.7514,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.9282,3.8834,0;-3.6388,1.5245,0;-1.8669,5.1628,0;-1.1002,4.5208,0;-1.1626,5.2252,0;-5.112,2.7803,0;-5.279,1.7944,0;-5.6885,2.3708,0;-3.6503,3.4698,0;2.6003,.995,0;3.8918,-2.7582,0;-3.9708,2.9109,0;
Duplicates	CHEMBL5185871_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185871_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185871_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185871_p7.sdf