CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104222_p7 (4371)

Formula C₂₅H₃₁N₄O₅S

MW 499.6

InChIKey XZAOLFDZAYYPQV-WHSIWSIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.9072

PSA 142.61

MR 135.847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.51652

PM7_Total_Energy_ev -5881.09861

PM7_Electronic_Energy_ev -57788.60246

PM7_Dipole_Debye 14.40002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.684

PM7_LUMO_Energy_ev -3.537

PM7_COSMO_Area_square_ang 441.07

PM7_COSMO_Volue_cubic_ang 599.58

PM7_Electron_Affinity_ev 3.537

PM7_Ionization_Energy_ev 11.684

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -7.6105

PM7_Electronigativity_ev 7.6105

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 7.109329845341843

OPENEYE_Name [(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-[[4-(propoxycarbonylamino)phenyl]sulfonylamino]phenyl]ethyl]ammonium

SMILES c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)OCCC)O

Canonical_SMILES CCCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CC[NH2+]C[C@@H](c1cccnc1)O

InChI 1/C25H30N4O5S/c1-2-16-34-25(31)28-21-9-11-23(12-10-21)35(32,33)29-22-7-5-19(6-8-22)13-15-27-18-24(30)20-4-3-14-26-17-20/h3-12,14,17,24,27,29-30H,2,13,15-16,18H2,1H3,(H,28,31)/p+1/fC25H31N4O5S/h27-28H/q+1

InChI_3D 1S/C25H30N4O5S/c1-2-16-34-25(31)28-21-9-11-23(12-10-21)35(32,33)29-22-7-5-19(6-8-22)13-15-27-18-24(30)20-4-3-14-26-17-20/h3-12,14,17,24,27,29-30H,2,13,15-16,18H2,1H3,(H,28,31)/p+1/t24-/m0/s1

AuxInfo 1/1/N:19,21,1,2,3,4,5,6,7,8,9,10,20,11,22,24,12,23,13,14,15,16,17,25,18,26,29,27,28,33,30,31,32,34,35/E:(5,6)(7,8)(9,10)(11,12)(32,33)/F:m/E:m/CRV:35.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s19;s20;;s21;s14s23;d11s12;s15s18;s16;s22s23;d18;;;s25;s18s24;s17s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s33;s29;/rC:-.8675,.4975,0;;3.7378,5.1881,0;5.2391,4.3184,0;4.2417,6.0579,0;5.743,5.1882,0;4.7479,10.4051,0;3.2441,9.5398,0;5.2493,9.5338,0;3.7455,8.6685,0;-.8675,1.5027,0;.8675,1.5027,0;4.2391,4.3227,0;.8675,.4975,0;3.7479,10.4037,0;5.2468,6.0623,0;4.7506,8.6611,0;3.7504,12.1357,0;4.7554,15.5983,0;3.7378,3.4574,0;4.2542,14.733,0;3.2366,2.5921,0;2.2341,.8615,0;3.7529,13.8677,0;1.7328,-.0038,0;0,2.0104,0;3.2492,11.2704,0;5.7481,6.9276,0;2.7353,1.7268,0;4.7504,12.1342,0;6.1161,8.2931,0;4.3826,7.2956,0;2.5981,-.505,0;3.2517,13.0024,0;5.2493,7.7944,0;-1.3001,.2469,0;0,-.5,0;3.2378,5.1881,0;5.4878,3.8847,0;3.991,6.4905,0;6.243,5.186,0;4.9979,10.8381,0;2.7441,9.5412,0;5.7493,9.5346,0;3.4935,8.2366,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3228,15.849,0;5.1881,15.3477,0;5.0061,16.031,0;4.1705,3.2068,0;3.3052,3.7081,0;4.6868,14.4824,0;3.8215,14.9837,0;3.6692,2.3415,0;2.8039,2.8428,0;1.8014,1.1122,0;2.6667,.6109,0;4.1856,13.6171,0;3.3203,14.1184,0;1.4822,-.4364,0;2.7492,11.2711,0;6.2481,6.9269,0;3.168,1.4762,0;2.5974,-1.005,0;2.3027,1.9775,0;

Duplicates CHEMBL104222_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p7.sdf

Formula	C₂₅H₃₁N₄O₅S
MW	499.6
InChIKey	XZAOLFDZAYYPQV-WHSIWSIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.9072
PSA	142.61
MR	135.847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.51652
PM7_Total_Energy_ev	-5881.09861
PM7_Electronic_Energy_ev	-57788.60246
PM7_Dipole_Debye	14.40002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.684
PM7_LUMO_Energy_ev	-3.537
PM7_COSMO_Area_square_ang	441.07
PM7_COSMO_Volue_cubic_ang	599.58
PM7_Electron_Affinity_ev	3.537
PM7_Ionization_Energy_ev	11.684
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-7.6105
PM7_Electronigativity_ev	7.6105
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	7.109329845341843
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]-[2-[4-[[4-(propoxycarbonylamino)phenyl]sulfonylamino]phenyl]ethyl]ammonium
SMILES	c1cc(cnc1)C(C[NH2+]CCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)OCCC)O
Canonical_SMILES	CCCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CC[NH2+]C[C@@H](c1cccnc1)O
InChI	1/C25H30N4O5S/c1-2-16-34-25(31)28-21-9-11-23(12-10-21)35(32,33)29-22-7-5-19(6-8-22)13-15-27-18-24(30)20-4-3-14-26-17-20/h3-12,14,17,24,27,29-30H,2,13,15-16,18H2,1H3,(H,28,31)/p+1/fC25H31N4O5S/h27-28H/q+1
InChI_3D	1S/C25H30N4O5S/c1-2-16-34-25(31)28-21-9-11-23(12-10-21)35(32,33)29-22-7-5-19(6-8-22)13-15-27-18-24(30)20-4-3-14-26-17-20/h3-12,14,17,24,27,29-30H,2,13,15-16,18H2,1H3,(H,28,31)/p+1/t24-/m0/s1
AuxInfo	1/1/N:19,21,1,2,3,4,5,6,7,8,9,10,20,11,22,24,12,23,13,14,15,16,17,25,18,26,29,27,28,33,30,31,32,34,35/E:(5,6)(7,8)(9,10)(11,12)(32,33)/F:m/E:m/CRV:35.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s8;s1;;s3d4;s2d12;s7d8;s5d6;s9d10;;;s13;s19;s20;;s21;s14s23;d11s12;s15s18;s16;s22s23;d18;;;s25;s18s24;s17s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s33;s29;/rC:-.8675,.4975,0;;3.7378,5.1881,0;5.2391,4.3184,0;4.2417,6.0579,0;5.743,5.1882,0;4.7479,10.4051,0;3.2441,9.5398,0;5.2493,9.5338,0;3.7455,8.6685,0;-.8675,1.5027,0;.8675,1.5027,0;4.2391,4.3227,0;.8675,.4975,0;3.7479,10.4037,0;5.2468,6.0623,0;4.7506,8.6611,0;3.7504,12.1357,0;4.7554,15.5983,0;3.7378,3.4574,0;4.2542,14.733,0;3.2366,2.5921,0;2.2341,.8615,0;3.7529,13.8677,0;1.7328,-.0038,0;0,2.0104,0;3.2492,11.2704,0;5.7481,6.9276,0;2.7353,1.7268,0;4.7504,12.1342,0;6.1161,8.2931,0;4.3826,7.2956,0;2.5981,-.505,0;3.2517,13.0024,0;5.2493,7.7944,0;-1.3001,.2469,0;0,-.5,0;3.2378,5.1881,0;5.4878,3.8847,0;3.991,6.4905,0;6.243,5.186,0;4.9979,10.8381,0;2.7441,9.5412,0;5.7493,9.5346,0;3.4935,8.2366,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3228,15.849,0;5.1881,15.3477,0;5.0061,16.031,0;4.1705,3.2068,0;3.3052,3.7081,0;4.6868,14.4824,0;3.8215,14.9837,0;3.6692,2.3415,0;2.8039,2.8428,0;1.8014,1.1122,0;2.6667,.6109,0;4.1856,13.6171,0;3.3203,14.1184,0;1.4822,-.4364,0;2.7492,11.2711,0;6.2481,6.9269,0;3.168,1.4762,0;2.5974,-1.005,0;2.3027,1.9775,0;
Duplicates	CHEMBL104222_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p7.sdf