CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188131_p0 (2530080)

Formula C₂₇H₃₁ClN₄O

MW 463.02

InChIKey IZLXWHZGWLYAHN-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 5.44

logP 6.3252

PSA 47.61

MR 146.05

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.62458

PM7_Total_Energy_ev -5041.2731

PM7_Electronic_Energy_ev -46000.89792

PM7_Dipole_Debye 2.94568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.773

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 486.17

PM7_COSMO_Volue_cubic_ang 571.01

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 7.773

PM7_Energy_Gap_ev 7.096

PM7_Global_Hardness_ev 3.548

PM7_Global_Softness_ev 0.2818489289740699

PM7_Chemical_Potential_ev -4.225

PM7_Electronigativity_ev 4.225

PM7_Back_Donation_Energy_ev -0.887

PM7_Electrophilicity_ev 2.515589768883878

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

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

Canonical_SMILES CCCN1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl

InChI 1/C27H31ClN4O/c1-3-15-31-16-18-32(19-17-31)22-13-11-21(12-14-22)29-27(33)23-7-4-5-9-26(23)30-25-10-6-8-24(28)20(25)2/h4-14,30H,3,15-19H2,1-2H3,(H,29,33)/f/h29H

InChI_3D 1S/C27H31ClN4O/c1-3-15-31-16-18-32(19-17-31)22-13-11-21(12-14-22)29-27(33)23-7-4-5-9-26(23)30-25-10-6-8-24(28)20(25)2/h4-14,30H,3,15-19H2,1-2H3,(H,29,33)

AuxInfo 1/1/N:25,24,26,1,2,3,4,11,7,8,9,10,5,6,27,22,23,20,21,13,15,14,12,18,17,16,19,33,31,30,29,28,32/E:(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;;s25;s26;s14s20s21;s22s23s27;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;s27;s27;s30;s31;/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;.8674,4.5126,0;.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;1.3674,4.5126,0;.8674,5.0126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;4.125,-5.1375,0;.4344,-4.758,0;

Duplicates CHEMBL5188131_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188131_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188131_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188131_p0.sdf

Formula	C₂₇H₃₁ClN₄O
MW	463.02
InChIKey	IZLXWHZGWLYAHN-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	5.44
logP	6.3252
PSA	47.61
MR	146.05
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.62458
PM7_Total_Energy_ev	-5041.2731
PM7_Electronic_Energy_ev	-46000.89792
PM7_Dipole_Debye	2.94568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.773
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	486.17
PM7_COSMO_Volue_cubic_ang	571.01
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	7.773
PM7_Energy_Gap_ev	7.096
PM7_Global_Hardness_ev	3.548
PM7_Global_Softness_ev	0.2818489289740699
PM7_Chemical_Potential_ev	-4.225
PM7_Electronigativity_ev	4.225
PM7_Back_Donation_Energy_ev	-0.887
PM7_Electrophilicity_ev	2.515589768883878
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)-~{N}-[4-(4-propylpiperazin-1-yl)phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CCN(CC3)CCC)Nc4cccc(c4C)Cl
Canonical_SMILES	CCCN1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl
InChI	1/C27H31ClN4O/c1-3-15-31-16-18-32(19-17-31)22-13-11-21(12-14-22)29-27(33)23-7-4-5-9-26(23)30-25-10-6-8-24(28)20(25)2/h4-14,30H,3,15-19H2,1-2H3,(H,29,33)/f/h29H
InChI_3D	1S/C27H31ClN4O/c1-3-15-31-16-18-32(19-17-31)22-13-11-21(12-14-22)29-27(33)23-7-4-5-9-26(23)30-25-10-6-8-24(28)20(25)2/h4-14,30H,3,15-19H2,1-2H3,(H,29,33)
AuxInfo	1/1/N:25,24,26,1,2,3,4,11,7,8,9,10,5,6,27,22,23,20,21,13,15,14,12,18,17,16,19,33,31,30,29,28,32/E:(11,12)(13,14)(16,17)(18,19)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;;s25;s26;s14s20s21;s22s23s27;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;s27;s27;s30;s31;/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;.8674,4.5126,0;.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;1.3674,4.5126,0;.8674,5.0126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;4.125,-5.1375,0;.4344,-4.758,0;
Duplicates	CHEMBL5188131_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188131_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188131_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188131_p0.sdf