CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192499 (2534883)

Formula C₂₈H₂₉ClN₂O₅S

MW 541.06

InChIKey IHISVJBPRAGMPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.76

logP 6.1027

PSA 104.32

MR 144.931

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.766

PM7_Total_Energy_ev -6121.20084

PM7_Electronic_Energy_ev -57805.35246

PM7_Dipole_Debye 3.5853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 528.45

PM7_COSMO_Volue_cubic_ang 645.68

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -5.0025

PM7_Electronigativity_ev 5.0025

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 2.9170073726541554

OPENEYE_Name ~{N}-[(5-chloro-2-propoxy-phenyl)methyl]-4-hydroxy-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]benzamide

SMILES C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)c2ccc(cc2)O)Cc3cc(ccc3OCCC)Cl

Canonical_SMILES CCCOc1ccc(cc1CN(C(=O)c1ccc(cc1)O)CCc1ccc(cc1)S(=O)(=O)NCC#C)Cl

InChI 1/C28H29ClN2O5S/c1-3-16-30-37(34,35)26-12-5-21(6-13-26)15-17-31(28(33)22-7-10-25(32)11-8-22)20-23-19-24(29)9-14-27(23)36-18-4-2/h1,5-14,19,30,32H,4,15-18,20H2,2H3

InChI_3D 1S/C28H29ClN2O5S/c1-3-16-30-37(34,35)26-12-5-21(6-13-26)15-17-31(28(33)22-7-10-25(32)11-8-22)20-23-19-24(29)9-14-27(23)36-18-4-2/h1,5-14,19,30,32H,4,15-18,20H2,2H3

AuxInfo 1/0/N:1,22,2,26,5,6,3,4,12,7,8,10,11,9,24,23,27,28,13,25,15,14,16,20,17,19,18,21,37,29,30,34,31,32,33,35,36/E:(5,6)(7,8)(10,11)(12,13)(34,35)/CRV:37.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;;d5;s6;d9;;s3d4;s5d6;s13;s7d8;s9d16;s10d11;s12d13;s14;;s2;s15;s16;s22;s24;s26;s23;s21s25s27;d21;;;s17;s18s28;s19s29d32d33;s20;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;/rC:-6.9372,4.2552,0;-6.9372,3.2552,0;-.8675,.4975,0;.8675,.4975,0;-4.3287,-1.2525,0;-3.4612,.25,0;-.8675,1.5027,0;.8675,1.5027,0;.0037,-5.7513,0;-5.1992,-.7499,0;-4.3317,.7526,0;-.8661,-6.2552,0;-1.7358,-4.7539,0;;-3.4641,-.75,0;-.866,-4.25,0;0,2.0104,0;-.0007,-4.7513,0;-5.2052,.2552,0;-1.7403,-5.759,0;0,-1.75,0;2.0994,-6.1143,0;-6.9372,2.2552,0;-2.5981,-1.25,0;-.866,-3.25,0;2.5981,-5.2475,0;-1.7321,-1.75,0;1.7314,-4.7488,0;-6.9372,1.2552,0;-.866,-2.25,0;.866,-2.25,0;-6.5712,-.1108,0;-5.5712,1.6212,0;0,3.0104,0;.8646,-4.25,0;-6.0712,.7552,0;-2.6056,-6.2603,0;-6.9372,4.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,-1.7525,0;-3.0278,.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4374,-6,0;-5.6315,-1.0012,0;-4.3303,1.2526,0;-.8639,-6.7552,0;-2.1685,-4.5032,0;2.5327,-6.3636,0;1.666,-5.8649,0;1.85,-6.5476,0;-6.4372,2.2552,0;-7.4372,2.2552,0;-2.3481,-.817,0;-2.8481,-1.683,0;-1.366,-3.25,0;-.366,-3.25,0;2.8475,-4.8141,0;3.0315,-5.4969,0;-1.4821,-1.317,0;-1.9821,-2.183,0;1.482,-5.1821,0;1.9807,-4.3154,0;-7.3702,1.0052,0;-.433,3.2604,0;

Duplicates CHEMBL5192499

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192499.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192499.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192499.sdf

Formula	C₂₈H₂₉ClN₂O₅S
MW	541.06
InChIKey	IHISVJBPRAGMPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.76
logP	6.1027
PSA	104.32
MR	144.931
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.766
PM7_Total_Energy_ev	-6121.20084
PM7_Electronic_Energy_ev	-57805.35246
PM7_Dipole_Debye	3.5853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	528.45
PM7_COSMO_Volue_cubic_ang	645.68
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-5.0025
PM7_Electronigativity_ev	5.0025
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	2.9170073726541554
OPENEYE_Name	~{N}-[(5-chloro-2-propoxy-phenyl)methyl]-4-hydroxy-~{N}-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]benzamide
SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CCN(C(=O)c2ccc(cc2)O)Cc3cc(ccc3OCCC)Cl
Canonical_SMILES	CCCOc1ccc(cc1CN(C(=O)c1ccc(cc1)O)CCc1ccc(cc1)S(=O)(=O)NCC#C)Cl
InChI	1/C28H29ClN2O5S/c1-3-16-30-37(34,35)26-12-5-21(6-13-26)15-17-31(28(33)22-7-10-25(32)11-8-22)20-23-19-24(29)9-14-27(23)36-18-4-2/h1,5-14,19,30,32H,4,15-18,20H2,2H3
InChI_3D	1S/C28H29ClN2O5S/c1-3-16-30-37(34,35)26-12-5-21(6-13-26)15-17-31(28(33)22-7-10-25(32)11-8-22)20-23-19-24(29)9-14-27(23)36-18-4-2/h1,5-14,19,30,32H,4,15-18,20H2,2H3
AuxInfo	1/0/N:1,22,2,26,5,6,3,4,12,7,8,10,11,9,24,23,27,28,13,25,15,14,16,20,17,19,18,21,37,29,30,34,31,32,33,35,36/E:(5,6)(7,8)(10,11)(12,13)(34,35)/CRV:37.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;;d3;s4;;d5;s6;d9;;s3d4;s5d6;s13;s7d8;s9d16;s10d11;s12d13;s14;;s2;s15;s16;s22;s24;s26;s23;s21s25s27;d21;;;s17;s18s28;s19s29d32d33;s20;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;/rC:-6.9372,4.2552,0;-6.9372,3.2552,0;-.8675,.4975,0;.8675,.4975,0;-4.3287,-1.2525,0;-3.4612,.25,0;-.8675,1.5027,0;.8675,1.5027,0;.0037,-5.7513,0;-5.1992,-.7499,0;-4.3317,.7526,0;-.8661,-6.2552,0;-1.7358,-4.7539,0;;-3.4641,-.75,0;-.866,-4.25,0;0,2.0104,0;-.0007,-4.7513,0;-5.2052,.2552,0;-1.7403,-5.759,0;0,-1.75,0;2.0994,-6.1143,0;-6.9372,2.2552,0;-2.5981,-1.25,0;-.866,-3.25,0;2.5981,-5.2475,0;-1.7321,-1.75,0;1.7314,-4.7488,0;-6.9372,1.2552,0;-.866,-2.25,0;.866,-2.25,0;-6.5712,-.1108,0;-5.5712,1.6212,0;0,3.0104,0;.8646,-4.25,0;-6.0712,.7552,0;-2.6056,-6.2603,0;-6.9372,4.7552,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,-1.7525,0;-3.0278,.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4374,-6,0;-5.6315,-1.0012,0;-4.3303,1.2526,0;-.8639,-6.7552,0;-2.1685,-4.5032,0;2.5327,-6.3636,0;1.666,-5.8649,0;1.85,-6.5476,0;-6.4372,2.2552,0;-7.4372,2.2552,0;-2.3481,-.817,0;-2.8481,-1.683,0;-1.366,-3.25,0;-.366,-3.25,0;2.8475,-4.8141,0;3.0315,-5.4969,0;-1.4821,-1.317,0;-1.9821,-2.183,0;1.482,-5.1821,0;1.9807,-4.3154,0;-7.3702,1.0052,0;-.433,3.2604,0;
Duplicates	CHEMBL5192499
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192499.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192499.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192499.sdf