CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191131_p7 (2533419)

Formula C₂₆H₃₀ClN₂O₃S₂

MW 518.11

InChIKey JDANDDYFURDEGF-VFKFMCCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.02

logP 5.4013

PSA 96.46

MR 141.621

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.63349

PM7_Total_Energy_ev -5468.52806

PM7_Electronic_Energy_ev -50742.69855

PM7_Dipole_Debye 10.95287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.903

PM7_LUMO_Energy_ev -3.862

PM7_COSMO_Area_square_ang 508.01

PM7_COSMO_Volue_cubic_ang 623.14

PM7_Electron_Affinity_ev 3.862

PM7_Ionization_Energy_ev 11.903

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -7.8825

PM7_Electronigativity_ev 7.8825

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 7.727124269369481

OPENEYE_Name (~{S})-(5-chloro-2-propoxy-phenyl)methyl-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-(3-thienylmethyl)ammonium

SMILES C#CCNS(=O)(=O)c1ccc(cc1)CC[NH+](Cc2ccsc2)Cc3cc(ccc3OCCC)Cl

Canonical_SMILES CCCOc1ccc(cc1C[N@@H+](Cc1ccsc1)CCc1ccc(cc1)S(=O)(=O)NCC#C)Cl

InChI 1/C26H29ClN2O3S2/c1-3-13-28-34(30,31)25-8-5-21(6-9-25)11-14-29(18-22-12-16-33-20-22)19-23-17-24(27)7-10-26(23)32-15-4-2/h1,5-10,12,16-17,20,28H,4,11,13-15,18-19H2,2H3/p+1/fC26H30ClN2O3S2/h29H/q+1

InChI_3D 1S/C26H29ClN2O3S2/c1-3-13-28-34(30,31)25-8-5-21(6-9-25)11-14-29(18-22-12-16-33-20-22)19-23-17-24(27)7-10-26(23)32-15-4-2/h1,5-10,12,16-17,20,28H,4,11,13-15,18-19H2,2H3/p+1

AuxInfo 1/1/N:1,19,2,24,3,4,8,6,7,5,21,9,20,25,26,11,10,22,23,12,13,14,15,18,17,16,34,27,28,29,30,31,32,33/E:(5,6)(8,9)(30,31)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s4;d5;;;d9;;s3d4;s9d12;s10;s5d15;s6d7;s8d10;;s2;s13;s14;s15;s19;s21;s24;s20;s22s23s25;;;s16s26;s11s12;s17s27d29d30;s18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:-6.2405,-4.5097,0;-5.3275,-4.9175,0;-.1478,-4.3743,0;-1.166,-2.9694,0;5.5205,-.2691,0;-.9618,-4.9641,0;-1.9799,-3.5592,0;5.4181,.7309,0;;3.6922,.5541,0;-.3065,.9518,0;1.3133,.9518,0;-.2541,-3.3799,0;1.0015,0,0;3.7946,-.4458,0;4.7082,-.8524,0;-1.8819,-4.5596,0;4.5034,1.1476,0;7.5475,-3.0746,0;-4.4144,-5.3254,0;.5557,-2.7931,0;1.5883,-.8097,0;2.9848,-1.0326,0;6.635,-2.6655,0;1.3654,-2.2063,0;5.7226,-2.2563,0;-3.5014,-5.7332,0;2.1751,-1.6195,0;-2.1049,-5.9561,0;-3.2785,-4.3367,0;4.8101,-1.8472,0;.5008,1.5426,0;-2.6917,-5.1464,0;4.4015,2.1424,0;-6.6971,-4.3058,0;.309,-4.5775,0;-1.2169,-2.472,0;5.9765,-.4743,0;-.9086,-5.4613,0;-2.4358,-3.354,0;5.8243,1.0225,0;-.2944,-.4041,0;3.2353,.7574,0;-.7821,1.1061,0;1.789,1.1056,0;7.7521,-2.6184,0;7.3429,-3.5309,0;8.0037,-3.2792,0;-4.2105,-4.8688,0;-4.6184,-5.7819,0;.2623,-2.3882,0;.8491,-3.1979,0;1.9932,-.5163,0;1.1834,-1.1031,0;3.2782,-1.4375,0;2.6914,-.6278,0;6.4305,-3.1217,0;6.8396,-2.2093,0;1.072,-1.8014,0;1.6588,-2.6111,0;5.518,-2.7126,0;5.9272,-1.8001,0;-3.4497,-6.2305,0;2.4685,-2.0243,0;

Duplicates CHEMBL5191131_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p7.sdf

Formula	C₂₆H₃₀ClN₂O₃S₂
MW	518.11
InChIKey	JDANDDYFURDEGF-VFKFMCCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.02
logP	5.4013
PSA	96.46
MR	141.621
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.63349
PM7_Total_Energy_ev	-5468.52806
PM7_Electronic_Energy_ev	-50742.69855
PM7_Dipole_Debye	10.95287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.903
PM7_LUMO_Energy_ev	-3.862
PM7_COSMO_Area_square_ang	508.01
PM7_COSMO_Volue_cubic_ang	623.14
PM7_Electron_Affinity_ev	3.862
PM7_Ionization_Energy_ev	11.903
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-7.8825
PM7_Electronigativity_ev	7.8825
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	7.727124269369481
OPENEYE_Name	(~{S})-(5-chloro-2-propoxy-phenyl)methyl-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-(3-thienylmethyl)ammonium
SMILES	C#CCNS(=O)(=O)c1ccc(cc1)CC[NH+](Cc2ccsc2)Cc3cc(ccc3OCCC)Cl
Canonical_SMILES	CCCOc1ccc(cc1C[N@@H+](Cc1ccsc1)CCc1ccc(cc1)S(=O)(=O)NCC#C)Cl
InChI	1/C26H29ClN2O3S2/c1-3-13-28-34(30,31)25-8-5-21(6-9-25)11-14-29(18-22-12-16-33-20-22)19-23-17-24(27)7-10-26(23)32-15-4-2/h1,5-10,12,16-17,20,28H,4,11,13-15,18-19H2,2H3/p+1/fC26H30ClN2O3S2/h29H/q+1
InChI_3D	1S/C26H29ClN2O3S2/c1-3-13-28-34(30,31)25-8-5-21(6-9-25)11-14-29(18-22-12-16-33-20-22)19-23-17-24(27)7-10-26(23)32-15-4-2/h1,5-10,12,16-17,20,28H,4,11,13-15,18-19H2,2H3/p+1
AuxInfo	1/1/N:1,19,2,24,3,4,8,6,7,5,21,9,20,25,26,11,10,22,23,12,13,14,15,18,17,16,34,27,28,29,30,31,32,33/E:(5,6)(8,9)(30,31)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d3;s4;d5;;;d9;;s3d4;s9d12;s10;s5d15;s6d7;s8d10;;s2;s13;s14;s15;s19;s21;s24;s20;s22s23s25;;;s16s26;s11s12;s17s27d29d30;s18;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/rC:-6.2405,-4.5097,0;-5.3275,-4.9175,0;-.1478,-4.3743,0;-1.166,-2.9694,0;5.5205,-.2691,0;-.9618,-4.9641,0;-1.9799,-3.5592,0;5.4181,.7309,0;;3.6922,.5541,0;-.3065,.9518,0;1.3133,.9518,0;-.2541,-3.3799,0;1.0015,0,0;3.7946,-.4458,0;4.7082,-.8524,0;-1.8819,-4.5596,0;4.5034,1.1476,0;7.5475,-3.0746,0;-4.4144,-5.3254,0;.5557,-2.7931,0;1.5883,-.8097,0;2.9848,-1.0326,0;6.635,-2.6655,0;1.3654,-2.2063,0;5.7226,-2.2563,0;-3.5014,-5.7332,0;2.1751,-1.6195,0;-2.1049,-5.9561,0;-3.2785,-4.3367,0;4.8101,-1.8472,0;.5008,1.5426,0;-2.6917,-5.1464,0;4.4015,2.1424,0;-6.6971,-4.3058,0;.309,-4.5775,0;-1.2169,-2.472,0;5.9765,-.4743,0;-.9086,-5.4613,0;-2.4358,-3.354,0;5.8243,1.0225,0;-.2944,-.4041,0;3.2353,.7574,0;-.7821,1.1061,0;1.789,1.1056,0;7.7521,-2.6184,0;7.3429,-3.5309,0;8.0037,-3.2792,0;-4.2105,-4.8688,0;-4.6184,-5.7819,0;.2623,-2.3882,0;.8491,-3.1979,0;1.9932,-.5163,0;1.1834,-1.1031,0;3.2782,-1.4375,0;2.6914,-.6278,0;6.4305,-3.1217,0;6.8396,-2.2093,0;1.072,-1.8014,0;1.6588,-2.6111,0;5.518,-2.7126,0;5.9272,-1.8001,0;-3.4497,-6.2305,0;2.4685,-2.0243,0;
Duplicates	CHEMBL5191131_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191131_p7.sdf