CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196499 (2539294)

Formula C₃₁H₃₆N₄O₅S

MW 576.71

InChIKey PXRNLCHVJQSMDH-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.27

logP 4.8233

PSA 124.27

MR 167.122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.76744

PM7_Total_Energy_ev -6691.24262

PM7_Electronic_Energy_ev -67664.37506

PM7_Dipole_Debye 4.86039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.293

PM7_COSMO_Area_square_ang 582.98

PM7_COSMO_Volue_cubic_ang 703.6

PM7_Electron_Affinity_ev 1.293

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -5.2395

PM7_Electronigativity_ev 5.2395

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.478064139110604

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

SMILES c1ccc(cc1)CS(=O)(=O)NC(C(=O)N2CCN(CC2)C(=O)c3cccc4c3cccc4)CCCCNC(=O)C=C

Canonical_SMILES C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NS(=O)(=O)Cc1ccccc1

InChI 1/C31H36N4O5S/c1-2-29(36)32-18-9-8-17-28(33-41(39,40)23-24-11-4-3-5-12-24)31(38)35-21-19-34(20-22-35)30(37)27-16-10-14-25-13-6-7-15-26(25)27/h2-7,10-16,28,33H,1,8-9,17-23H2,(H,32,36)/f/h32H

InChI_3D 1S/C31H36N4O5S/c1-2-29(36)32-18-9-8-17-28(33-41(39,40)23-24-11-4-3-5-12-24)31(38)35-21-19-34(20-22-35)30(37)27-16-10-14-25-13-6-7-15-26(25)27/h2-7,10-16,28,33H,1,8-9,17-23H2,(H,32,36)/t28-/m0/s1

AuxInfo 1/1/N:17,18,1,4,5,2,3,27,28,6,11,12,7,9,8,10,29,30,22,23,24,25,26,16,13,14,15,31,20,19,21,34,35,32,33,37,36,38,39,40,41/E:(4,5)(11,12)(19,20)(21,22)(39,40)/F:m/E:m/CRV:41.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;s4;d5;d7s9;d8s13;d10s14;d11s12;;d17;s15;s18;;;;s22;s23;s16;;s27;s27;s28;s21s29;s19s22s23;s21s24s25;s20s30;s31;d19;d20;d21;;;s26s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;/rC:.2334,7.889,0;-.6493,-5.3815,0;.2203,-4.8763,0;1.1009,7.3915,0;-.6341,7.3915,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;1.1009,6.3863,0;-.6341,6.3863,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;.2334,5.8786,0;8.6616,5.0126,0;7.7956,5.5126,0;.8674,-1.4976,0;6.9296,5.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.2334,4.8786,0;3.4655,4.0126,0;4.3315,4.5126,0;2.5995,3.5126,0;5.1975,5.0126,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;6.0636,5.5126,0;1.2334,3.8786,0;1.7334,-1.9976,0;6.9296,4.0126,0;.0014,3.0126,0;.2334,2.8786,0;-.7666,3.8786,0;.2334,3.8786,0;.2334,8.389,0;-.6487,-5.8815,0;.6533,-5.1264,0;1.5336,7.6422,0;-1.0667,7.6422,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;1.5347,6.1376,0;-1.0678,6.1376,0;9.0946,5.2626,0;8.6616,4.5126,0;7.7956,6.0126,0;-.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;.7334,4.8786,0;-.2666,4.8786,0;3.7155,3.5796,0;3.2155,4.4456,0;4.0815,4.9456,0;4.5815,4.0796,0;2.8495,3.0796,0;2.3495,3.9456,0;4.9475,5.4456,0;5.4475,4.5796,0;1.9834,2.5796,0;6.0636,6.0126,0;1.4834,4.3116,0;

Duplicates CHEMBL5196499

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196499.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196499.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196499.sdf

Formula	C₃₁H₃₆N₄O₅S
MW	576.71
InChIKey	PXRNLCHVJQSMDH-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.27
logP	4.8233
PSA	124.27
MR	167.122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.76744
PM7_Total_Energy_ev	-6691.24262
PM7_Electronic_Energy_ev	-67664.37506
PM7_Dipole_Debye	4.86039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.293
PM7_COSMO_Area_square_ang	582.98
PM7_COSMO_Volue_cubic_ang	703.6
PM7_Electron_Affinity_ev	1.293
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-5.2395
PM7_Electronigativity_ev	5.2395
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.478064139110604
OPENEYE_Name	~{N}-[(5~{S})-5-(benzylsulfonylamino)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-hexyl]prop-2-enamide
SMILES	c1ccc(cc1)CS(=O)(=O)NC(C(=O)N2CCN(CC2)C(=O)c3cccc4c3cccc4)CCCCNC(=O)C=C
Canonical_SMILES	C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2)NS(=O)(=O)Cc1ccccc1
InChI	1/C31H36N4O5S/c1-2-29(36)32-18-9-8-17-28(33-41(39,40)23-24-11-4-3-5-12-24)31(38)35-21-19-34(20-22-35)30(37)27-16-10-14-25-13-6-7-15-26(25)27/h2-7,10-16,28,33H,1,8-9,17-23H2,(H,32,36)/f/h32H
InChI_3D	1S/C31H36N4O5S/c1-2-29(36)32-18-9-8-17-28(33-41(39,40)23-24-11-4-3-5-12-24)31(38)35-21-19-34(20-22-35)30(37)27-16-10-14-25-13-6-7-15-26(25)27/h2-7,10-16,28,33H,1,8-9,17-23H2,(H,32,36)/t28-/m0/s1
AuxInfo	1/1/N:17,18,1,4,5,2,3,27,28,6,11,12,7,9,8,10,29,30,22,23,24,25,26,16,13,14,15,31,20,19,21,34,35,32,33,37,36,38,39,40,41/E:(4,5)(11,12)(19,20)(21,22)(39,40)/F:m/E:m/CRV:41.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;s4;d5;d7s9;d8s13;d10s14;d11s12;;d17;s15;s18;;;;s22;s23;s16;;s27;s27;s28;s21s29;s19s22s23;s21s24s25;s20s30;s31;d19;d20;d21;;;s26s35d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s18;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;/rC:.2334,7.889,0;-.6493,-5.3815,0;.2203,-4.8763,0;1.1009,7.3915,0;-.6341,7.3915,0;-2.3928,-2.3758,0;-1.5157,-4.8811,0;.2235,-3.8708,0;-2.3886,-3.3807,0;-1.5225,-1.8717,0;1.1009,6.3863,0;-.6341,6.3863,0;-1.5219,-3.8795,0;-.6516,-3.3754,0;-.6481,-2.3726,0;.2334,5.8786,0;8.6616,5.0126,0;7.7956,5.5126,0;.8674,-1.4976,0;6.9296,5.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.2334,4.8786,0;3.4655,4.0126,0;4.3315,4.5126,0;2.5995,3.5126,0;5.1975,5.0126,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;6.0636,5.5126,0;1.2334,3.8786,0;1.7334,-1.9976,0;6.9296,4.0126,0;.0014,3.0126,0;.2334,2.8786,0;-.7666,3.8786,0;.2334,3.8786,0;.2334,8.389,0;-.6487,-5.8815,0;.6533,-5.1264,0;1.5336,7.6422,0;-1.0667,7.6422,0;-2.8265,-2.127,0;-1.9479,-5.1324,0;.6558,-3.6197,0;-2.8209,-3.6319,0;-1.5237,-1.3718,0;1.5347,6.1376,0;-1.0678,6.1376,0;9.0946,5.2626,0;8.6616,4.5126,0;7.7956,6.0126,0;-.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;.7334,4.8786,0;-.2666,4.8786,0;3.7155,3.5796,0;3.2155,4.4456,0;4.0815,4.9456,0;4.5815,4.0796,0;2.8495,3.0796,0;2.3495,3.9456,0;4.9475,5.4456,0;5.4475,4.5796,0;1.9834,2.5796,0;6.0636,6.0126,0;1.4834,4.3116,0;
Duplicates	CHEMBL5196499
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196499.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196499.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196499.sdf