CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199286_p0 (2542243)

Formula C₂₆H₂₉ClN₄O

MW 448.99

InChIKey QZHQKIFHCFWSTI-LBOYIXSDNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 5.9351

PSA 47.61

MR 141.243

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.80252

PM7_Total_Energy_ev -4891.31002

PM7_Electronic_Energy_ev -44014.79045

PM7_Dipole_Debye 2.91474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.772

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 466.41

PM7_COSMO_Volue_cubic_ang 549.19

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 7.772

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -4.224

PM7_Electronigativity_ev 4.224

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 2.514399098083427

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

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

Canonical_SMILES CCN1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl

InChI 1/C26H29ClN4O/c1-3-30-15-17-31(18-16-30)21-13-11-20(12-14-21)28-26(32)22-7-4-5-9-25(22)29-24-10-6-8-23(27)19(24)2/h4-14,29H,3,15-18H2,1-2H3,(H,28,32)/f/h28H

InChI_3D 1S/C26H29ClN4O/c1-3-30-15-17-31(18-16-30)21-13-11-20(12-14-21)28-26(32)22-7-4-5-9-25(22)29-24-10-6-8-23(27)19(24)2/h4-14,29H,3,15-18H2,1-2H3,(H,28,32)

AuxInfo 1/1/N:25,24,26,1,2,3,4,11,7,8,9,10,5,6,22,23,20,21,13,15,14,12,18,17,16,19,32,30,29,28,27,31/E:(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;;s25;s14s20s21;s22s23s26;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;s25;s25;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;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.8622,-4.6413,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.1235,-5.6375,0;.8674,-4.508,0;2.5994,-4.508,0;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;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;1.3674,2.5126,0;.3674,2.5126,0;4.125,-5.1375,0;.4344,-4.758,0;

Duplicates CHEMBL5199286_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p0.sdf

Formula	C₂₆H₂₉ClN₄O
MW	448.99
InChIKey	QZHQKIFHCFWSTI-LBOYIXSDNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	5.9351
PSA	47.61
MR	141.243
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.80252
PM7_Total_Energy_ev	-4891.31002
PM7_Electronic_Energy_ev	-44014.79045
PM7_Dipole_Debye	2.91474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.772
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	466.41
PM7_COSMO_Volue_cubic_ang	549.19
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	7.772
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-4.224
PM7_Electronigativity_ev	4.224
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	2.514399098083427
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)-~{N}-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CCN(CC3)CC)Nc4cccc(c4C)Cl
Canonical_SMILES	CCN1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl
InChI	1/C26H29ClN4O/c1-3-30-15-17-31(18-16-30)21-13-11-20(12-14-21)28-26(32)22-7-4-5-9-25(22)29-24-10-6-8-23(27)19(24)2/h4-14,29H,3,15-18H2,1-2H3,(H,28,32)/f/h28H
InChI_3D	1S/C26H29ClN4O/c1-3-30-15-17-31(18-16-30)21-13-11-20(12-14-21)28-26(32)22-7-4-5-9-25(22)29-24-10-6-8-23(27)19(24)2/h4-14,29H,3,15-18H2,1-2H3,(H,28,32)
AuxInfo	1/1/N:25,24,26,1,2,3,4,11,7,8,9,10,5,6,22,23,20,21,13,15,14,12,18,17,16,19,32,30,29,28,27,31/E:(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;;s25;s14s20s21;s22s23s26;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;s25;s25;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;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.8622,-4.6413,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.1235,-5.6375,0;.8674,-4.508,0;2.5994,-4.508,0;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;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;1.3674,2.5126,0;.3674,2.5126,0;4.125,-5.1375,0;.4344,-4.758,0;
Duplicates	CHEMBL5199286_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p0.sdf