CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103231_s0 (3336)

Formula C₂₇H₂₉N₅O₃S

MW 503.62

InChIKey GVPZXRPVKOVWNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.4

logP 4.55628

PSA 114.78

MR 143.986

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.47377

PM7_Total_Energy_ev -5699.88438

PM7_Electronic_Energy_ev -56125.89287

PM7_Dipole_Debye 6.83386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.233

PM7_LUMO_Energy_ev -0.491

PM7_COSMO_Area_square_ang 478.03

PM7_COSMO_Volue_cubic_ang 602.6

PM7_Electron_Affinity_ev 0.491

PM7_Ionization_Energy_ev 9.233

PM7_Energy_Gap_ev 8.742

PM7_Global_Hardness_ev 4.371

PM7_Global_Softness_ev 0.22878059940517045

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.09275

PM7_Electrophilicity_ev 2.704077327842599

OPENEYE_Name ~{N}-[(1~{S})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]benzenesulfonamide

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NS(=O)(=O)c4ccccc4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)NS(=O)(=O)c1ccccc1

InChI 1/C27H29N5O3S/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-36(34,35)23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3

InChI_3D 1S/C27H29N5O3S/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-36(34,35)23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3/t25-,26+/m0/s1

AuxInfo 1/0/N:24,2,3,4,5,6,7,8,9,10,12,13,11,14,22,23,20,21,25,1,18,15,17,16,27,26,19,28,29,32,31,30,33,34,35,36/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(34,35)/CRV:36.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;d8;s6;d7;s8;d9s10;s11;d12s13;d16;;;;s20;s21;s18;s19;s1s16;s15s25;t1;d14s18;s19s20s21;s22s23s26;s27;d19;;;s17s32d34d35;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s32;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;2.1897,-7.4826,0;8.4616,-4.8861,0;8.4641,-3.1511,0;1.6884,-6.6173,0;3.1897,-7.487,0;-.8675,.4975,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;2.1923,-5.7475,0;3.6936,-6.6172,0;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;3.1974,-5.743,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;4.1999,-4.0124,0;6.0696,-1.5151,0;2.8334,-4.3765,0;4.564,-5.379,0;3.6987,-4.8777,0;9.4603,-4.0201,0;1.9391,-7.9153,0;8.7116,-5.3191,0;8.7153,-2.7188,0;1.1884,-6.6173,0;3.4385,-7.9207,0;-1.3001,.2469,0;7.207,-5.318,0;7.2108,-2.7156,0;0,-.5,0;1.9416,-5.3149,0;4.1936,-6.6194,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.1992,-4.5139,0;3.9506,-3.5791,0;

Duplicates CHEMBL103231_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103231_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103231_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103231_s0.sdf

Formula	C₂₇H₂₉N₅O₃S
MW	503.62
InChIKey	GVPZXRPVKOVWNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.4
logP	4.55628
PSA	114.78
MR	143.986
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.47377
PM7_Total_Energy_ev	-5699.88438
PM7_Electronic_Energy_ev	-56125.89287
PM7_Dipole_Debye	6.83386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.233
PM7_LUMO_Energy_ev	-0.491
PM7_COSMO_Area_square_ang	478.03
PM7_COSMO_Volue_cubic_ang	602.6
PM7_Electron_Affinity_ev	0.491
PM7_Ionization_Energy_ev	9.233
PM7_Energy_Gap_ev	8.742
PM7_Global_Hardness_ev	4.371
PM7_Global_Softness_ev	0.22878059940517045
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.09275
PM7_Electrophilicity_ev	2.704077327842599
OPENEYE_Name	~{N}-[(1~{S})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]benzenesulfonamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)NS(=O)(=O)c4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](c1ccccc1)NS(=O)(=O)c1ccccc1
InChI	1/C27H29N5O3S/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-36(34,35)23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3
InChI_3D	1S/C27H29N5O3S/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-36(34,35)23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3/t25-,26+/m0/s1
AuxInfo	1/0/N:24,2,3,4,5,6,7,8,9,10,12,13,11,14,22,23,20,21,25,1,18,15,17,16,27,26,19,28,29,32,31,30,33,34,35,36/E:(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)(34,35)/CRV:36.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;d8;s6;d7;s8;d9s10;s11;d12s13;d16;;;;s20;s21;s18;s19;s1s16;s15s25;t1;d14s18;s19s20s21;s22s23s26;s27;d19;;;s17s32d34d35;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s27;s32;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;2.1897,-7.4826,0;8.4616,-4.8861,0;8.4641,-3.1511,0;1.6884,-6.6173,0;3.1897,-7.487,0;-.8675,.4975,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;2.1923,-5.7475,0;3.6936,-6.6172,0;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;3.1974,-5.743,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;4.1999,-4.0124,0;6.0696,-1.5151,0;2.8334,-4.3765,0;4.564,-5.379,0;3.6987,-4.8777,0;9.4603,-4.0201,0;1.9391,-7.9153,0;8.7116,-5.3191,0;8.7153,-2.7188,0;1.1884,-6.6173,0;3.4385,-7.9207,0;-1.3001,.2469,0;7.207,-5.318,0;7.2108,-2.7156,0;0,-.5,0;1.9416,-5.3149,0;4.1936,-6.6194,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;5.1992,-4.5139,0;3.9506,-3.5791,0;
Duplicates	CHEMBL103231_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103231_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103231_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103231_s0.sdf