CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185370 (2527153)

Formula C₃₂H₃₄Cl₂N₄O₄

MW 609.55

InChIKey NYJMFXNKMXYMCE-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.86

logP 5.2886

PSA 98.82

MR 173.185

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.2317

PM7_Total_Energy_ev -6849.57662

PM7_Electronic_Energy_ev -72659.04642

PM7_Dipole_Debye 3.93863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 533.15

PM7_COSMO_Volue_cubic_ang 733.67

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 3.1967463197969543

OPENEYE_Name ~{N}-[(5~{S})-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide

SMILES c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)Cc4cccc(c4Cl)Cl

Canonical_SMILES C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)Cc1cccc(c1Cl)Cl

InChI 1/C32H34Cl2N4O4/c1-2-28(39)35-16-6-5-15-27(36-29(40)21-23-11-8-14-26(33)30(23)34)32(42)38-19-17-37(18-20-38)31(41)25-13-7-10-22-9-3-4-12-24(22)25/h2-4,7-14,27H,1,5-6,15-21H2,(H,35,39)(H,36,40)/f/h35-36H

InChI_3D 1S/C32H34Cl2N4O4/c1-2-28(39)35-16-6-5-15-27(36-29(40)21-23-11-8-14-26(33)30(23)34)32(42)38-19-17-37(18-20-38)31(41)25-13-7-10-22-9-3-4-12-24(22)25/h2-4,7-14,27H,1,5-6,15-21H2,(H,35,39)(H,36,40)/t27-/m0/s1

AuxInfo 1/1/N:17,18,1,2,28,29,3,4,5,7,9,6,8,10,30,31,23,24,25,26,27,11,14,12,13,15,32,20,22,16,19,21,41,42,35,36,33,34,38,40,37,39/E:(17,18)(19,20)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;d5s7;d6s11;d8s12;s9;d10;d14s15;;d17;s13;s18;;;;;s23;s24;s14s22;;s28;s28;s29;s21s30;s19s23s24;s21s25s26;s20s31;s22s32;d19;d20;d21;d22;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s36;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-.7718,7.3398,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-.2718,6.4737,0;-.2769,8.2087,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;.7334,6.4767,0;.7283,8.2117,0;1.2386,7.3457,0;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;4.0995,-.8175,0;.8674,2.5126,0;1.7334,4.7447,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.2334,5.6107,0;3.0995,2.6466,0;3.5995,1.7805,0;2.5995,3.5126,0;4.0995,.9145,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;4.5995,.0485,0;1.2334,3.8786,0;1.7334,-1.9976,0;3.0995,-.8175,0;.0014,3.0126,0;2.7334,4.7447,0;1.2232,9.0807,0;2.2386,7.3486,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.2718,7.3383,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;-.5211,6.0403,0;-.5288,8.6406,0;4.3495,-2.9826,0;3.5995,-2.5496,0;5.0995,-1.6836,0;-.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;.8004,5.3607,0;1.6664,5.8607,0;2.6664,2.3966,0;3.5325,2.8966,0;4.0325,2.0305,0;3.1664,1.5305,0;3.0325,3.7626,0;2.3495,3.9456,0;4.5325,1.1645,0;3.6664,.6645,0;1.9834,2.5796,0;5.0995,.0485,0;.7334,3.8786,0;

Duplicates CHEMBL5185370

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185370.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185370.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185370.sdf

Formula	C₃₂H₃₄Cl₂N₄O₄
MW	609.55
InChIKey	NYJMFXNKMXYMCE-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.86
logP	5.2886
PSA	98.82
MR	173.185
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.2317
PM7_Total_Energy_ev	-6849.57662
PM7_Electronic_Energy_ev	-72659.04642
PM7_Dipole_Debye	3.93863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	533.15
PM7_COSMO_Volue_cubic_ang	733.67
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	3.1967463197969543
OPENEYE_Name	~{N}-[(5~{S})-5-[[2-(2,3-dichlorophenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
SMILES	c1ccc2c(c1)cccc2C(=O)N3CCN(CC3)C(=O)C(CCCCNC(=O)C=C)NC(=O)Cc4cccc(c4Cl)Cl
Canonical_SMILES	C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NC(=O)Cc1cccc(c1Cl)Cl
InChI	1/C32H34Cl2N4O4/c1-2-28(39)35-16-6-5-15-27(36-29(40)21-23-11-8-14-26(33)30(23)34)32(42)38-19-17-37(18-20-38)31(41)25-13-7-10-22-9-3-4-12-24(22)25/h2-4,7-14,27H,1,5-6,15-21H2,(H,35,39)(H,36,40)/f/h35-36H
InChI_3D	1S/C32H34Cl2N4O4/c1-2-28(39)35-16-6-5-15-27(36-29(40)21-23-11-8-14-26(33)30(23)34)32(42)38-19-17-37(18-20-38)31(41)25-13-7-10-22-9-3-4-12-24(22)25/h2-4,7-14,27H,1,5-6,15-21H2,(H,35,39)(H,36,40)/t27-/m0/s1
AuxInfo	1/1/N:17,18,1,2,28,29,3,4,5,7,9,6,8,10,30,31,23,24,25,26,27,11,14,12,13,15,32,20,22,16,19,21,41,42,35,36,33,34,38,40,37,39/E:(17,18)(19,20)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;d5s7;d6s11;d8s12;s9;d10;d14s15;;d17;s13;s18;;;;;s23;s24;s14s22;;s28;s28;s29;s21s30;s19s23s24;s21s25s26;s20s31;s22s32;d19;d20;d21;d22;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s36;/rC:-.6493,-5.3815,0;.2203,-4.8763,0;-2.3928,-2.3758,0;-.7718,7.3398,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;-.2718,6.4737,0;-.2769,8.2087,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;.7334,6.4767,0;.7283,8.2117,0;1.2386,7.3457,0;4.0995,-2.5496,0;4.5995,-1.6836,0;.8674,-1.4976,0;4.0995,-.8175,0;.8674,2.5126,0;1.7334,4.7447,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.2334,5.6107,0;3.0995,2.6466,0;3.5995,1.7805,0;2.5995,3.5126,0;4.0995,.9145,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;4.5995,.0485,0;1.2334,3.8786,0;1.7334,-1.9976,0;3.0995,-.8175,0;.0014,3.0126,0;2.7334,4.7447,0;1.2232,9.0807,0;2.2386,7.3486,0;-.6487,-5.8815,0;.6533,-5.1264,0;-2.8265,-2.127,0;-1.2718,7.3383,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;-.5211,6.0403,0;-.5288,8.6406,0;4.3495,-2.9826,0;3.5995,-2.5496,0;5.0995,-1.6836,0;-.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;.8004,5.3607,0;1.6664,5.8607,0;2.6664,2.3966,0;3.5325,2.8966,0;4.0325,2.0305,0;3.1664,1.5305,0;3.0325,3.7626,0;2.3495,3.9456,0;4.5325,1.1645,0;3.6664,.6645,0;1.9834,2.5796,0;5.0995,.0485,0;.7334,3.8786,0;
Duplicates	CHEMBL5185370
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185370.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185370.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185370.sdf