CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198040 (2540944)

Formula C₂₆H₂₇ClN₆O₄

MW 522.99

InChIKey QNESYIKLGCTBTQ-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.38

logP 2.0047

PSA 118.71

MR 145.373

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.08328

PM7_Total_Energy_ev -6122.56076

PM7_Electronic_Energy_ev -59000.30951

PM7_Dipole_Debye 5.1871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 469.04

PM7_COSMO_Volue_cubic_ang 612.06

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.51552746365105

OPENEYE_Name (2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-2-[[2-[2-oxo-4-(1~{H}-pyrazole-4-carbonyl)piperazin-1-yl]acetyl]amino]-3-phenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4cn[nH]c4

Canonical_SMILES O=C(CN1CCN(CC1=O)C(=O)c1c[nH]nc1)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1

InChI 1/C26H27ClN6O4/c1-31(21-9-7-20(27)8-10-21)26(37)22(13-18-5-3-2-4-6-18)30-23(34)16-32-11-12-33(17-24(32)35)25(36)19-14-28-29-15-19/h2-10,14-15,22H,11-13,16-17H2,1H3,(H,28,29)(H,30,34)/f/h28,30H

InChI_3D 1S/C26H27ClN6O4/c1-31(21-9-7-20(27)8-10-21)26(37)22(13-18-5-3-2-4-6-18)30-23(34)16-32-11-12-33(17-24(32)35)25(36)19-14-28-29-15-19/h2-10,14-15,22H,11-13,16-17H2,1H3,(H,28,29)(H,30,34)/t22-/m0/s1

AuxInfo 1/1/N:23,1,2,3,4,5,8,9,6,7,21,22,24,10,11,25,20,13,12,15,14,26,18,16,17,19,37,27,28,31,32,29,30,35,33,34,36/E:(3,4)(5,6)(7,8)(9,10)(14,15)(28,29)/F:23,1,2,3,4,5,8,9,6,7,21,22,24,11,10,25,20,13,12,15,14,26,18,16,17,19,37,28,27,31,32,29,30,35,33,34,36/E:(3,4)(5,6)(7,8)(9,10)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;s10d11;d4s5;s6d7;s8d9;;s12;;;s16;;s21;;s13;s18;s19s24;d10;s11s27;s16s21s25;s17s20s22;s18s26;s14s19s23;d16;d17;d18;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;s31;/rC:5.7438,-3.9976,0;5.2463,-4.8651,0;5.2463,-3.1301,0;4.2411,-4.8651,0;4.2411,-3.1301,0;-1.2641,-3.9961,0;-1.2641,-5.7311,0;-2.2693,-3.9961,0;-2.2693,-5.7311,0;1.8393,4.0069,0;2.6489,2.6065,0;1.7334,3.0126,0;3.7334,-3.9976,0;-.7666,-4.8636,0;-2.777,-4.8636,0;;.8674,2.5126,0;.8674,-2.4976,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.7334,-5.7297,0;2.7334,-3.9976,0;.8674,-1.4976,0;1.7334,-3.9976,0;2.8168,4.2196,0;3.3199,3.35,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,3.0126,0;.0014,-2.9976,0;.2334,-3.1316,0;-3.777,-4.8636,0;6.2438,-3.9976,0;5.497,-5.2978,0;5.497,-2.6975,0;3.9924,-5.2988,0;3.9924,-2.6964,0;-1.0134,-3.5635,0;-1.0134,-6.1638,0;-2.518,-3.5624,0;-2.518,-6.1649,0;1.4671,4.3408,0;2.7529,2.1174,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.3004,-5.9797,0;1.1664,-5.4797,0;.9834,-6.1627,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.7334,-4.4976,0;3.8171,3.2977,0;2.1664,-2.7476,0;

Duplicates CHEMBL5198040

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198040.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198040.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198040.sdf

Formula	C₂₆H₂₇ClN₆O₄
MW	522.99
InChIKey	QNESYIKLGCTBTQ-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.38
logP	2.0047
PSA	118.71
MR	145.373
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.08328
PM7_Total_Energy_ev	-6122.56076
PM7_Electronic_Energy_ev	-59000.30951
PM7_Dipole_Debye	5.1871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	469.04
PM7_COSMO_Volue_cubic_ang	612.06
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.51552746365105
OPENEYE_Name	(2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-2-[[2-[2-oxo-4-(1~{H}-pyrazole-4-carbonyl)piperazin-1-yl]acetyl]amino]-3-phenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)CN3C(=O)CN(CC3)C(=O)c4cn[nH]c4
Canonical_SMILES	O=C(CN1CCN(CC1=O)C(=O)c1c[nH]nc1)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1
InChI	1/C26H27ClN6O4/c1-31(21-9-7-20(27)8-10-21)26(37)22(13-18-5-3-2-4-6-18)30-23(34)16-32-11-12-33(17-24(32)35)25(36)19-14-28-29-15-19/h2-10,14-15,22H,11-13,16-17H2,1H3,(H,28,29)(H,30,34)/f/h28,30H
InChI_3D	1S/C26H27ClN6O4/c1-31(21-9-7-20(27)8-10-21)26(37)22(13-18-5-3-2-4-6-18)30-23(34)16-32-11-12-33(17-24(32)35)25(36)19-14-28-29-15-19/h2-10,14-15,22H,11-13,16-17H2,1H3,(H,28,29)(H,30,34)/t22-/m0/s1
AuxInfo	1/1/N:23,1,2,3,4,5,8,9,6,7,21,22,24,10,11,25,20,13,12,15,14,26,18,16,17,19,37,27,28,31,32,29,30,35,33,34,36/E:(3,4)(5,6)(7,8)(9,10)(14,15)(28,29)/F:23,1,2,3,4,5,8,9,6,7,21,22,24,11,10,25,20,13,12,15,14,26,18,16,17,19,37,28,27,31,32,29,30,35,33,34,36/E:(3,4)(5,6)(7,8)(9,10)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;s10d11;d4s5;s6d7;s8d9;;s12;;;s16;;s21;;s13;s18;s19s24;d10;s11s27;s16s21s25;s17s20s22;s18s26;s14s19s23;d16;d17;d18;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s28;s31;/rC:5.7438,-3.9976,0;5.2463,-4.8651,0;5.2463,-3.1301,0;4.2411,-4.8651,0;4.2411,-3.1301,0;-1.2641,-3.9961,0;-1.2641,-5.7311,0;-2.2693,-3.9961,0;-2.2693,-5.7311,0;1.8393,4.0069,0;2.6489,2.6065,0;1.7334,3.0126,0;3.7334,-3.9976,0;-.7666,-4.8636,0;-2.777,-4.8636,0;;.8674,2.5126,0;.8674,-2.4976,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;.7334,-5.7297,0;2.7334,-3.9976,0;.8674,-1.4976,0;1.7334,-3.9976,0;2.8168,4.2196,0;3.3199,3.35,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-2.9976,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,3.0126,0;.0014,-2.9976,0;.2334,-3.1316,0;-3.777,-4.8636,0;6.2438,-3.9976,0;5.497,-5.2978,0;5.497,-2.6975,0;3.9924,-5.2988,0;3.9924,-2.6964,0;-1.0134,-3.5635,0;-1.0134,-6.1638,0;-2.518,-3.5624,0;-2.518,-6.1649,0;1.4671,4.3408,0;2.7529,2.1174,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.3004,-5.9797,0;1.1664,-5.4797,0;.9834,-6.1627,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.7334,-4.4976,0;3.8171,3.2977,0;2.1664,-2.7476,0;
Duplicates	CHEMBL5198040
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198040.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198040.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198040.sdf