CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104222_p0 (4370)

Formula C₂₅H₃₀N₄O₅S

MW 498.6

InChIKey XZAOLFDZAYYPQV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 5.3243

PSA 138.03

MR 134.589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.51795

PM7_Total_Energy_ev -5873.54853

PM7_Electronic_Energy_ev -56249.57084

PM7_Dipole_Debye 8.74433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 454.6

PM7_COSMO_Volue_cubic_ang 598.26

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.7166677562456223

OPENEYE_Name propyl ~{N}-[4-[[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamate

SMILES c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)OCCC)O

Canonical_SMILES CCCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[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)/f/h28H

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)/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:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;6.0585,-10.2782,0;6.9281,-8.7769,0;5.1887,-9.7743,0;6.0583,-8.273,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;6.9238,-9.7769,0;3.4561,-6.0167,0;5.1842,-8.7692,0;7.7876,-11.2781,0;8.6486,-14.7794,0;3.4605,-3.0063,0;8.65,-13.7794,0;3.4619,-2.0063,0;2.5981,-.505,0;8.6515,-12.7794,0;1.7328,-.0038,0;0,2.0104,0;7.7891,-10.2781,0;3.4536,-7.7667,0;3.4634,-1.0063,0;6.9209,-11.7769,0;3.8176,-9.1332,0;4.8202,-7.4026,0;1.2315,-.8691,0;8.6529,-11.7794,0;4.3189,-8.2679,0;-1.3001,.2469,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2512,0;4.7578,-5.7596,0;2.1553,-5.7558,0;6.0585,-10.7782,0;7.3619,-8.5281,0;4.756,-10.025,0;6.0605,-7.773,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.1486,-14.7801,0;8.1486,-14.7787,0;8.6479,-15.2794,0;2.9605,-3.0055,0;3.9605,-3.007,0;8.15,-13.7787,0;9.15,-13.7801,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.3475,-.9377,0;2.8487,-.0724,0;8.1515,-12.7787,0;9.1515,-12.7801,0;1.9834,.4289,0;8.2225,-10.0288,0;3.0202,-8.016,0;3.8968,-.7569,0;1.4809,-1.3024,0;

Duplicates CHEMBL104222_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p0.sdf

Formula	C₂₅H₃₀N₄O₅S
MW	498.6
InChIKey	XZAOLFDZAYYPQV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	5.3243
PSA	138.03
MR	134.589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.51795
PM7_Total_Energy_ev	-5873.54853
PM7_Electronic_Energy_ev	-56249.57084
PM7_Dipole_Debye	8.74433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	454.6
PM7_COSMO_Volue_cubic_ang	598.26
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.7166677562456223
OPENEYE_Name	propyl ~{N}-[4-[[4-[2-[[(2~{R})-2-hydroxy-2-(3-pyridyl)ethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamate
SMILES	c1cc(cnc1)C(CNCCc2ccc(cc2)NS(=O)(=O)c3ccc(cc3)NC(=O)OCCC)O
Canonical_SMILES	CCCOC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[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)/f/h28H
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)/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:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;;4.3258,-4.505,0;2.5908,-4.5025,0;4.3244,-5.5102,0;2.5894,-5.5077,0;6.0585,-10.2782,0;6.9281,-8.7769,0;5.1887,-9.7743,0;6.0583,-8.273,0;-.8675,1.5027,0;.8675,1.5027,0;3.459,-4.0063,0;.8675,.4975,0;6.9238,-9.7769,0;3.4561,-6.0167,0;5.1842,-8.7692,0;7.7876,-11.2781,0;8.6486,-14.7794,0;3.4605,-3.0063,0;8.65,-13.7794,0;3.4619,-2.0063,0;2.5981,-.505,0;8.6515,-12.7794,0;1.7328,-.0038,0;0,2.0104,0;7.7891,-10.2781,0;3.4536,-7.7667,0;3.4634,-1.0063,0;6.9209,-11.7769,0;3.8176,-9.1332,0;4.8202,-7.4026,0;1.2315,-.8691,0;8.6529,-11.7794,0;4.3189,-8.2679,0;-1.3001,.2469,0;0,-.5,0;4.7588,-4.255,0;2.1585,-4.2512,0;4.7578,-5.7596,0;2.1553,-5.7558,0;6.0585,-10.7782,0;7.3619,-8.5281,0;4.756,-10.025,0;6.0605,-7.773,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.1486,-14.7801,0;8.1486,-14.7787,0;8.6479,-15.2794,0;2.9605,-3.0055,0;3.9605,-3.007,0;8.15,-13.7787,0;9.15,-13.7801,0;2.9619,-2.0055,0;3.9619,-2.007,0;2.3475,-.9377,0;2.8487,-.0724,0;8.1515,-12.7787,0;9.1515,-12.7801,0;1.9834,.4289,0;8.2225,-10.0288,0;3.0202,-8.016,0;3.8968,-.7569,0;1.4809,-1.3024,0;
Duplicates	CHEMBL104222_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104222_p0.sdf