CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199367 (2542330)

Formula C₂₆H₂₇ClN₄O₂

MW 462.98

InChIKey ZWENYPXTGVGEGG-LBOYIXSDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 5.4617

PSA 64.68

MR 141.443

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.86213

PM7_Total_Energy_ev -5160.05487

PM7_Electronic_Energy_ev -45667.94857

PM7_Dipole_Debye 2.5993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.83

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 470.02

PM7_COSMO_Volue_cubic_ang 553.42

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 7.83

PM7_Energy_Gap_ev 7.115

PM7_Global_Hardness_ev 3.5575

PM7_Global_Softness_ev 0.28109627547434995

PM7_Chemical_Potential_ev -4.2725

PM7_Electronigativity_ev 4.2725

PM7_Back_Donation_Energy_ev -0.889375

PM7_Electrophilicity_ev 2.565601721714687

OPENEYE_Name ~{N}-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3-chloro-2-methyl-anilino)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)C)Nc4cccc(c4C)Cl

Canonical_SMILES CC(=O)N1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl

InChI 1/C26H27ClN4O2/c1-18-23(27)7-5-9-24(18)29-25-8-4-3-6-22(25)26(33)28-20-10-12-21(13-11-20)31-16-14-30(15-17-31)19(2)32/h3-13,29H,14-17H2,1-2H3,(H,28,33)/f/h28H

InChI_3D 1S/C26H27ClN4O2/c1-18-23(27)7-5-9-24(18)29-25-8-4-3-6-22(25)26(33)28-20-10-12-21(13-11-20)31-16-14-30(15-17-31)19(2)32/h3-13,29H,14-17H2,1-2H3,(H,28,33)

AuxInfo 1/1/N:25,26,1,2,3,4,11,7,8,9,10,5,6,23,24,21,22,13,20,15,14,12,18,17,16,19,33,30,29,28,27,32,31/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;;s21;s22;s13;s20;s14s21s22;s20s23s24;s16s17;s15s19;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s29;s30;/rC:.8614,-7.5081,0;1.7245,-8.0131,0;5.8489,-7.6464,0;.8614,-6.508,0;1.7349,-1.9951,0;-.0001,-1.9951,0;2.5965,-7.5131,0;4.9865,-7.1401,0;1.7349,-3.0003,0;-.0001,-3.0003,0;6.7217,-7.1476,0;1.7334,-6.008,0;5.8608,-5.6413,0;.8674,-1.4976,0;.8674,-3.508,0;2.6054,-6.508,0;4.988,-6.14,0;6.732,-6.1425,0;1.7334,-5.008,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.8622,-4.6413,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;4.1235,-5.6375,0;.8674,-4.508,0;2.5994,-4.508,0;.0014,3.0126,0;7.6002,-5.6464,0;.4276,-7.7568,0;1.7223,-8.5131,0;5.846,-8.1464,0;.4288,-6.2574,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.028,-7.7657,0;4.5524,-7.3882,0;2.1686,-3.249,0;-.4338,-3.249,0;7.1528,-7.4008,0;-.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;6.3622,-4.642,0;5.3622,-4.6405,0;5.863,-4.1413,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;4.125,-5.1375,0;.4344,-4.758,0;

Duplicates CHEMBL5199367

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199367.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199367.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199367.sdf

Formula	C₂₆H₂₇ClN₄O₂
MW	462.98
InChIKey	ZWENYPXTGVGEGG-LBOYIXSDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	5.4617
PSA	64.68
MR	141.443
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.86213
PM7_Total_Energy_ev	-5160.05487
PM7_Electronic_Energy_ev	-45667.94857
PM7_Dipole_Debye	2.5993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.83
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	470.02
PM7_COSMO_Volue_cubic_ang	553.42
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	7.83
PM7_Energy_Gap_ev	7.115
PM7_Global_Hardness_ev	3.5575
PM7_Global_Softness_ev	0.28109627547434995
PM7_Chemical_Potential_ev	-4.2725
PM7_Electronigativity_ev	4.2725
PM7_Back_Donation_Energy_ev	-0.889375
PM7_Electrophilicity_ev	2.565601721714687
OPENEYE_Name	~{N}-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3-chloro-2-methyl-anilino)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CCN(CC3)C(=O)C)Nc4cccc(c4C)Cl
Canonical_SMILES	CC(=O)N1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl
InChI	1/C26H27ClN4O2/c1-18-23(27)7-5-9-24(18)29-25-8-4-3-6-22(25)26(33)28-20-10-12-21(13-11-20)31-16-14-30(15-17-31)19(2)32/h3-13,29H,14-17H2,1-2H3,(H,28,33)/f/h28H
InChI_3D	1S/C26H27ClN4O2/c1-18-23(27)7-5-9-24(18)29-25-8-4-3-6-22(25)26(33)28-20-10-12-21(13-11-20)31-16-14-30(15-17-31)19(2)32/h3-13,29H,14-17H2,1-2H3,(H,28,33)
AuxInfo	1/1/N:25,26,1,2,3,4,11,7,8,9,10,5,6,23,24,21,22,13,20,15,14,12,18,17,16,19,33,30,29,28,27,32,31/E:(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;;s21;s22;s13;s20;s14s21s22;s20s23s24;s16s17;s15s19;d19;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s29;s30;/rC:.8614,-7.5081,0;1.7245,-8.0131,0;5.8489,-7.6464,0;.8614,-6.508,0;1.7349,-1.9951,0;-.0001,-1.9951,0;2.5965,-7.5131,0;4.9865,-7.1401,0;1.7349,-3.0003,0;-.0001,-3.0003,0;6.7217,-7.1476,0;1.7334,-6.008,0;5.8608,-5.6413,0;.8674,-1.4976,0;.8674,-3.508,0;2.6054,-6.508,0;4.988,-6.14,0;6.732,-6.1425,0;1.7334,-5.008,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.8622,-4.6413,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;4.1235,-5.6375,0;.8674,-4.508,0;2.5994,-4.508,0;.0014,3.0126,0;7.6002,-5.6464,0;.4276,-7.7568,0;1.7223,-8.5131,0;5.846,-8.1464,0;.4288,-6.2574,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.028,-7.7657,0;4.5524,-7.3882,0;2.1686,-3.249,0;-.4338,-3.249,0;7.1528,-7.4008,0;-.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;6.3622,-4.642,0;5.3622,-4.6405,0;5.863,-4.1413,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;4.125,-5.1375,0;.4344,-4.758,0;
Duplicates	CHEMBL5199367
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199367.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199367.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199367.sdf