CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195080_p7 (2537749)

Formula C₂₃H₂₅ClN₅O₄S

MW 502.99

InChIKey MMPNWIGFLRXXFZ-NXBZAXHYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

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 1.78

logP 4.1412

PSA 114.31

MR 137.028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.18965

PM7_Total_Energy_ev -5710.3945

PM7_Electronic_Energy_ev -53663.94523

PM7_Dipole_Debye 8.49377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.336

PM7_LUMO_Energy_ev -4.485

PM7_COSMO_Area_square_ang 427.78

PM7_COSMO_Volue_cubic_ang 578.8

PM7_Electron_Affinity_ev 4.485

PM7_Ionization_Energy_ev 12.336

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -8.4105

PM7_Electronigativity_ev 8.4105

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 9.009872659533817

OPENEYE_Name ~{N}-[2-[[4-(3-chlorobenzoyl)piperazin-1-ium-1-yl]methyl]pyrimidin-5-yl]-4-methoxy-benzenesulfonamide

SMILES c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ncc(cn3)NS(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1cnc(nc1)C[NH+]1CCN(CC1)C(=O)c1cccc(c1)Cl

InChI 1/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-19-14-25-22(26-15-19)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15,27H,9-12,16H2,1H3/p+1/fC23H25ClN5O4S/h28H/q+1

InChI_3D 1S/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-19-14-25-22(26-15-19)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15,27H,9-12,16H2,1H3/p+1

AuxInfo 1/1/N:22,1,2,7,3,4,5,6,20,21,18,19,8,9,10,23,11,15,12,13,14,16,17,34,24,25,28,27,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(14,15)(25,26)(31,32)/F:m/E:m/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s2d8;d9s10;s3d4;s5d6;d7s8;;s11;;;s18;s19;;s16;s9d16;d10s16;s17s18s19;s20s21s23;s12;d17;;;s13s22;s14s28d30d31;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;s27;/rC:8.9982,-.9308,0;8.6566,.0091,0;-4.9917,.1233,0;-4.1263,1.627,0;-4.1205,-.3781,0;-3.2551,1.1256,0;8.3495,-1.6987,0;7.0241,-.579,0;0,1.0051,0;.8674,-.4976,0;7.6729,.1889,0;;-4.9902,1.1233,0;-3.2478,.1205,0;7.3592,-1.5266,0;1.7348,1.0051,0;7.0823,1.8362,0;5.4539,1.2499,0;5.7634,2.9569,0;4.465,1.4292,0;4.7744,3.1362,0;-5.8583,2.6221,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;6.0983,2.0146,0;4.1203,2.3732,0;-1.5143,-.8771,0;7.7287,2.5992,0;-2.8799,-1.245,0;-1.8822,.4884,0;-5.8569,1.6221,0;-2.381,-.3783,0;6.7138,-2.2905,0;9.4904,-1.0186,0;8.9793,.391,0;-5.4248,-.1267,0;-4.1277,2.127,0;-4.1213,-.8781,0;-2.8232,1.3775,0;8.5203,-2.1686,0;6.5323,-.489,0;-.4337,1.2538,0;.8674,-.9976,0;5.8862,.9986,0;5.2811,.7807,0;5.7663,3.4569,0;6.2564,3.0404,0;4.4635,.9292,0;3.9725,1.3428,0;4.3436,3.3899,0;4.9486,3.6048,0;-5.3583,2.6228,0;-6.3583,2.6214,0;-5.859,3.1221,0;2.3535,1.9363,0;2.851,1.0689,0;-1.5136,-1.3771,0;3.8015,2.7584,0;

Duplicates CHEMBL5195080_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p7.sdf

Formula	C₂₃H₂₅ClN₅O₄S
MW	502.99
InChIKey	MMPNWIGFLRXXFZ-NXBZAXHYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
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	1.78
logP	4.1412
PSA	114.31
MR	137.028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.18965
PM7_Total_Energy_ev	-5710.3945
PM7_Electronic_Energy_ev	-53663.94523
PM7_Dipole_Debye	8.49377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.336
PM7_LUMO_Energy_ev	-4.485
PM7_COSMO_Area_square_ang	427.78
PM7_COSMO_Volue_cubic_ang	578.8
PM7_Electron_Affinity_ev	4.485
PM7_Ionization_Energy_ev	12.336
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-8.4105
PM7_Electronigativity_ev	8.4105
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	9.009872659533817
OPENEYE_Name	~{N}-[2-[[4-(3-chlorobenzoyl)piperazin-1-ium-1-yl]methyl]pyrimidin-5-yl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(cc(c1)Cl)C(=O)N2CC[NH+](CC2)Cc3ncc(cn3)NS(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1cnc(nc1)C[NH+]1CCN(CC1)C(=O)c1cccc(c1)Cl
InChI	1/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-19-14-25-22(26-15-19)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15,27H,9-12,16H2,1H3/p+1/fC23H25ClN5O4S/h28H/q+1
InChI_3D	1S/C23H24ClN5O4S/c1-33-20-5-7-21(8-6-20)34(31,32)27-19-14-25-22(26-15-19)16-28-9-11-29(12-10-28)23(30)17-3-2-4-18(24)13-17/h2-8,13-15,27H,9-12,16H2,1H3/p+1
AuxInfo	1/1/N:22,1,2,7,3,4,5,6,20,21,18,19,8,9,10,23,11,15,12,13,14,16,17,34,24,25,28,27,26,29,30,31,32,33/E:(5,6)(7,8)(9,10)(11,12)(14,15)(25,26)(31,32)/F:m/E:m/CRV:34.6/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s2d8;d9s10;s3d4;s5d6;d7s8;;s11;;;s18;s19;;s16;s9d16;d10s16;s17s18s19;s20s21s23;s12;d17;;;s13s22;s14s28d30d31;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s28;s27;/rC:8.9982,-.9308,0;8.6566,.0091,0;-4.9917,.1233,0;-4.1263,1.627,0;-4.1205,-.3781,0;-3.2551,1.1256,0;8.3495,-1.6987,0;7.0241,-.579,0;0,1.0051,0;.8674,-.4976,0;7.6729,.1889,0;;-4.9902,1.1233,0;-3.2478,.1205,0;7.3592,-1.5266,0;1.7348,1.0051,0;7.0823,1.8362,0;5.4539,1.2499,0;5.7634,2.9569,0;4.465,1.4292,0;4.7744,3.1362,0;-5.8583,2.6221,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;6.0983,2.0146,0;4.1203,2.3732,0;-1.5143,-.8771,0;7.7287,2.5992,0;-2.8799,-1.245,0;-1.8822,.4884,0;-5.8569,1.6221,0;-2.381,-.3783,0;6.7138,-2.2905,0;9.4904,-1.0186,0;8.9793,.391,0;-5.4248,-.1267,0;-4.1277,2.127,0;-4.1213,-.8781,0;-2.8232,1.3775,0;8.5203,-2.1686,0;6.5323,-.489,0;-.4337,1.2538,0;.8674,-.9976,0;5.8862,.9986,0;5.2811,.7807,0;5.7663,3.4569,0;6.2564,3.0404,0;4.4635,.9292,0;3.9725,1.3428,0;4.3436,3.3899,0;4.9486,3.6048,0;-5.3583,2.6228,0;-6.3583,2.6214,0;-5.859,3.1221,0;2.3535,1.9363,0;2.851,1.0689,0;-1.5136,-1.3771,0;3.8015,2.7584,0;
Duplicates	CHEMBL5195080_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195080_p7.sdf