CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196720 (2539537)

Formula C₂₈H₂₈ClN₅O₄

MW 534.01

InChIKey OIUFMDAQRFEOQY-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.65

logP 2.6766

PSA 102.92

MR 151.022

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.1375

PM7_Total_Energy_ev -6195.96898

PM7_Electronic_Energy_ev -60934.33907

PM7_Dipole_Debye 9.87376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 496.39

PM7_COSMO_Volue_cubic_ang 636.98

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 2.8556686597342575

OPENEYE_Name (2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-2-[[2-[2-oxo-4-(pyridine-3-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)c4cccnc4

Canonical_SMILES O=C(CN1CCN(CC1=O)C(=O)c1cccnc1)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1

InChI 1/C28H28ClN5O4/c1-32(23-11-9-22(29)10-12-23)28(38)24(16-20-6-3-2-4-7-20)31-25(35)18-33-14-15-34(19-26(33)36)27(37)21-8-5-13-30-17-21/h2-13,17,24H,14-16,18-19H2,1H3,(H,31,35)/f/h31H

InChI_3D 1S/C28H28ClN5O4/c1-32(23-11-9-22(29)10-12-23)28(38)24(16-20-6-3-2-4-7-20)31-25(35)18-33-14-15-34(19-26(33)36)27(37)21-8-5-13-30-17-21/h2-13,17,24H,14-16,18-19H2,1H3,(H,31,35)/t24-/m0/s1

AuxInfo 1/1/N:25,1,2,3,4,6,7,5,10,11,8,9,12,23,24,26,13,27,22,15,14,17,16,28,20,18,19,21,38,29,32,33,30,31,36,34,35,37/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;;s5d13;d6s7;s8d9;s10d11;;s14;;;s18;;s23;;s15;s20;s21s26;d12s13;s18s23s27;s19s22s24;s20s28;s16s21s25;d18;d19;d20;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;/rC:-3.1531,-6.5069,0;-2.6568,-7.3751,0;-2.6543,-5.6401,0;-.8675,.4975,0;;-1.6516,-7.3766,0;-1.6491,-5.6416,0;3.8548,-6.5156,0;3.8523,-8.2506,0;4.86,-6.517,0;4.8575,-8.252,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1427,-6.5098,0;3.3561,-7.3823,0;5.3665,-7.3853,0;2.5966,-2.5176,0;1.7328,-.0038,0;1.7255,-5.0139,0;1.8573,-6.5141,0;2.598,-1.5125,0;.8618,-2.5151,0;.8632,-1.51,0;1.8548,-8.2462,0;-.1427,-6.5112,0;1.727,-4.014,0;.8573,-6.5127,0;0,2.0104,0;1.7284,-3.014,0;1.7313,-1.0038,0;.8588,-5.5127,0;2.3561,-7.3809,0;3.4612,-3.0201,0;2.5995,.495,0;2.5908,-5.5152,0;2.3586,-5.6488,0;6.3665,-7.3867,0;-3.6531,-6.5061,0;-2.9081,-7.8074,0;-2.9043,-5.2071,0;-1.3001,.2469,0;0,-.5,0;-1.4035,-7.8107,0;-1.3998,-5.2082,0;3.6048,-6.0826,0;3.6011,-8.6828,0;5.1094,-6.0836,0;5.1056,-8.6861,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0901,-1.601,0;2.7715,-1.0436,0;.3694,-2.428,0;.6909,-2.985,0;.6911,-1.0406,0;.3709,-1.5971,0;2.2875,-8.4968,0;1.4222,-7.9956,0;1.6042,-8.6788,0;-.1434,-7.0112,0;-.1419,-6.0112,0;2.227,-4.0147,0;1.227,-4.0132,0;.8566,-7.0127,0;.4261,-5.2621,0;

Duplicates CHEMBL5196720

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196720.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196720.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196720.sdf

Formula	C₂₈H₂₈ClN₅O₄
MW	534.01
InChIKey	OIUFMDAQRFEOQY-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.65
logP	2.6766
PSA	102.92
MR	151.022
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.1375
PM7_Total_Energy_ev	-6195.96898
PM7_Electronic_Energy_ev	-60934.33907
PM7_Dipole_Debye	9.87376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	496.39
PM7_COSMO_Volue_cubic_ang	636.98
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	2.8556686597342575
OPENEYE_Name	(2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-2-[[2-[2-oxo-4-(pyridine-3-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)c4cccnc4
Canonical_SMILES	O=C(CN1CCN(CC1=O)C(=O)c1cccnc1)N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1
InChI	1/C28H28ClN5O4/c1-32(23-11-9-22(29)10-12-23)28(38)24(16-20-6-3-2-4-7-20)31-25(35)18-33-14-15-34(19-26(33)36)27(37)21-8-5-13-30-17-21/h2-13,17,24H,14-16,18-19H2,1H3,(H,31,35)/f/h31H
InChI_3D	1S/C28H28ClN5O4/c1-32(23-11-9-22(29)10-12-23)28(38)24(16-20-6-3-2-4-7-20)31-25(35)18-33-14-15-34(19-26(33)36)27(37)21-8-5-13-30-17-21/h2-13,17,24H,14-16,18-19H2,1H3,(H,31,35)/t24-/m0/s1
AuxInfo	1/1/N:25,1,2,3,4,6,7,5,10,11,8,9,12,23,24,26,13,27,22,15,14,17,16,28,20,18,19,21,38,29,32,33,30,31,36,34,35,37/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;;s5d13;d6s7;s8d9;s10d11;;s14;;;s18;;s23;;s15;s20;s21s26;d12s13;s18s23s27;s19s22s24;s20s28;s16s21s25;d18;d19;d20;d21;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s32;/rC:-3.1531,-6.5069,0;-2.6568,-7.3751,0;-2.6543,-5.6401,0;-.8675,.4975,0;;-1.6516,-7.3766,0;-1.6491,-5.6416,0;3.8548,-6.5156,0;3.8523,-8.2506,0;4.86,-6.517,0;4.8575,-8.252,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-1.1427,-6.5098,0;3.3561,-7.3823,0;5.3665,-7.3853,0;2.5966,-2.5176,0;1.7328,-.0038,0;1.7255,-5.0139,0;1.8573,-6.5141,0;2.598,-1.5125,0;.8618,-2.5151,0;.8632,-1.51,0;1.8548,-8.2462,0;-.1427,-6.5112,0;1.727,-4.014,0;.8573,-6.5127,0;0,2.0104,0;1.7284,-3.014,0;1.7313,-1.0038,0;.8588,-5.5127,0;2.3561,-7.3809,0;3.4612,-3.0201,0;2.5995,.495,0;2.5908,-5.5152,0;2.3586,-5.6488,0;6.3665,-7.3867,0;-3.6531,-6.5061,0;-2.9081,-7.8074,0;-2.9043,-5.2071,0;-1.3001,.2469,0;0,-.5,0;-1.4035,-7.8107,0;-1.3998,-5.2082,0;3.6048,-6.0826,0;3.6011,-8.6828,0;5.1094,-6.0836,0;5.1056,-8.6861,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0901,-1.601,0;2.7715,-1.0436,0;.3694,-2.428,0;.6909,-2.985,0;.6911,-1.0406,0;.3709,-1.5971,0;2.2875,-8.4968,0;1.4222,-7.9956,0;1.6042,-8.6788,0;-.1434,-7.0112,0;-.1419,-6.0112,0;2.227,-4.0147,0;1.227,-4.0132,0;.8566,-7.0127,0;.4261,-5.2621,0;
Duplicates	CHEMBL5196720
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196720.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196720.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196720.sdf