CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193764_p0 (2536305)

Formula C₂₄H₂₇N₅O₄S

MW 481.57

InChIKey HBUSSKKBWFPTMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.582

PSA 113.11

MR 136.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.12049

PM7_Total_Energy_ev -5599.94239

PM7_Electronic_Energy_ev -52319.48033

PM7_Dipole_Debye 4.59821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -1.191

PM7_COSMO_Area_square_ang 438.2

PM7_COSMO_Volue_cubic_ang 579.62

PM7_Electron_Affinity_ev 1.191

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 3.364665455911824

OPENEYE_Name 4-methoxy-~{N}-[4-[[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide

SMILES c1cc(ccc1CN2CCN(CC2)C(=O)c3ccnc(n3)C)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccnc(n1)C

InChI 1/C24H27N5O4S/c1-18-25-12-11-23(26-18)24(30)29-15-13-28(14-16-29)17-19-3-5-20(6-4-19)27-34(31,32)22-9-7-21(33-2)8-10-22/h3-12,27H,13-17H2,1-2H3

InChI_3D 1S/C24H27N5O4S/c1-18-25-12-11-23(26-18)24(30)29-15-13-28(14-16-29)17-19-3-5-20(6-4-19)27-34(31,32)22-9-7-21(33-2)8-10-22/h3-12,27H,13-17H2,1-2H3

AuxInfo 1/0/N:22,23,1,2,3,4,5,6,7,8,9,10,20,21,18,19,24,16,11,12,13,14,15,17,25,26,29,28,27,30,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(31,32)/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;s1d2;s3d4;s5d6;s7d8;s9;;s15;;;s18;s19;s16;;s11;s10d16;d15s16;s17s18s19;s20s21s24;s12;d17;;;s13s23;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:6.071,-3.5002,0;5.2035,-5.0027,0;6.9415,-4.0028,0;6.074,-5.5053,0;11.939,-4.8777,0;11.0715,-3.3752,0;11.0684,-5.3803,0;10.2009,-3.8778,0;;0,1.0051,0;5.2064,-4.0027,0;6.9474,-5.0079,0;11.9361,-3.8777,0;10.195,-4.8829,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;2.5981,-1.4952,0;1.7307,-2.9976,0;3.4685,-1.9978,0;2.6011,-3.5001,0;2.6023,1.5026,0;13.6681,-3.8777,0;4.3403,-3.5027,0;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;3.4743,-3.0027,0;8.463,-5.8829,0;.0014,-1.9976,0;9.829,-6.2489,0;8.829,-4.5169,0;12.8021,-3.3777,0;9.329,-5.3829,0;6.0702,-3.0002,0;4.7701,-5.2521,0;7.3738,-3.7515,0;6.0725,-6.0053,0;12.3723,-5.1271,0;11.0722,-2.8752,0;11.0699,-5.8803,0;9.7687,-3.6265,0;-.4327,-.2506,0;-.4337,1.2538,0;2.276,-1.1128,0;2.9191,-1.1119,0;1.5592,-3.4673,0;1.2384,-2.9099,0;3.6386,-1.5276,0;3.9612,-2.0827,0;2.921,-3.8844,0;2.279,-3.8825,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;13.4181,-4.3107,0;13.9181,-3.4447,0;14.1011,-4.1277,0;4.0903,-3.9357,0;4.5903,-3.0697,0;8.463,-6.3829,0;

Duplicates CHEMBL5193764_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p0.sdf

Formula	C₂₄H₂₇N₅O₄S
MW	481.57
InChIKey	HBUSSKKBWFPTMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.582
PSA	113.11
MR	136.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.12049
PM7_Total_Energy_ev	-5599.94239
PM7_Electronic_Energy_ev	-52319.48033
PM7_Dipole_Debye	4.59821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-1.191
PM7_COSMO_Area_square_ang	438.2
PM7_COSMO_Volue_cubic_ang	579.62
PM7_Electron_Affinity_ev	1.191
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	3.364665455911824
OPENEYE_Name	4-methoxy-~{N}-[4-[[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-yl]methyl]phenyl]benzenesulfonamide
SMILES	c1cc(ccc1CN2CCN(CC2)C(=O)c3ccnc(n3)C)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)c1ccnc(n1)C
InChI	1/C24H27N5O4S/c1-18-25-12-11-23(26-18)24(30)29-15-13-28(14-16-29)17-19-3-5-20(6-4-19)27-34(31,32)22-9-7-21(33-2)8-10-22/h3-12,27H,13-17H2,1-2H3
InChI_3D	1S/C24H27N5O4S/c1-18-25-12-11-23(26-18)24(30)29-15-13-28(14-16-29)17-19-3-5-20(6-4-19)27-34(31,32)22-9-7-21(33-2)8-10-22/h3-12,27H,13-17H2,1-2H3
AuxInfo	1/0/N:22,23,1,2,3,4,5,6,7,8,9,10,20,21,18,19,24,16,11,12,13,14,15,17,25,26,29,28,27,30,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(31,32)/CRV:34.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;d9;s1d2;s3d4;s5d6;s7d8;s9;;s15;;;s18;s19;s16;;s11;s10d16;d15s16;s17s18s19;s20s21s24;s12;d17;;;s13s23;s14s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s29;/rC:6.071,-3.5002,0;5.2035,-5.0027,0;6.9415,-4.0028,0;6.074,-5.5053,0;11.939,-4.8777,0;11.0715,-3.3752,0;11.0684,-5.3803,0;10.2009,-3.8778,0;;0,1.0051,0;5.2064,-4.0027,0;6.9474,-5.0079,0;11.9361,-3.8777,0;10.195,-4.8829,0;.8674,-.4976,0;1.7348,1.0051,0;.8674,-1.4976,0;2.5981,-1.4952,0;1.7307,-2.9976,0;3.4685,-1.9978,0;2.6011,-3.5001,0;2.6023,1.5026,0;13.6681,-3.8777,0;4.3403,-3.5027,0;.8674,1.5126,0;1.7348,0,0;1.7334,-1.9976,0;3.4743,-3.0027,0;8.463,-5.8829,0;.0014,-1.9976,0;9.829,-6.2489,0;8.829,-4.5169,0;12.8021,-3.3777,0;9.329,-5.3829,0;6.0702,-3.0002,0;4.7701,-5.2521,0;7.3738,-3.7515,0;6.0725,-6.0053,0;12.3723,-5.1271,0;11.0722,-2.8752,0;11.0699,-5.8803,0;9.7687,-3.6265,0;-.4327,-.2506,0;-.4337,1.2538,0;2.276,-1.1128,0;2.9191,-1.1119,0;1.5592,-3.4673,0;1.2384,-2.9099,0;3.6386,-1.5276,0;3.9612,-2.0827,0;2.921,-3.8844,0;2.279,-3.8825,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;13.4181,-4.3107,0;13.9181,-3.4447,0;14.1011,-4.1277,0;4.0903,-3.9357,0;4.5903,-3.0697,0;8.463,-6.3829,0;
Duplicates	CHEMBL5193764_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193764_p0.sdf