CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199962_p7 (2542957)

Formula C₂₆H₃₁ClN₅O₃S

MW 529.08

InChIKey HSERBMOWEPPECM-CKTHIJHQNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.97

logP 3.5932

PSA 132.09

MR 146.787

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.32134

PM7_Total_Energy_ev -5865.35714

PM7_Electronic_Energy_ev -54014.56678

PM7_Dipole_Debye 17.05493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev -3.963

PM7_COSMO_Area_square_ang 549.73

PM7_COSMO_Volue_cubic_ang 626.58

PM7_Electron_Affinity_ev 3.963

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 6.104

PM7_Global_Hardness_ev 3.052

PM7_Global_Softness_ev 0.32765399737876805

PM7_Chemical_Potential_ev -7.015

PM7_Electronigativity_ev 7.015

PM7_Back_Donation_Energy_ev -0.763

PM7_Electrophilicity_ev 8.061963466579293

OPENEYE_Name [2-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethyl-indol-5-yl]thiazol-4-yl]methyl-bis(2-hydroxyethyl)ammonium

SMILES c1cc2c(cc1c3nc(cs3)C[NH+](CCO)CCO)c(cn2CC)NC(=O)NCc4ccc(cc4)Cl

Canonical_SMILES OCC[NH+](Cc1csc(n1)c1ccc2c(c1)c(NC(=O)NCc1ccc(cc1)Cl)cn2CC)CCO

InChI 1/C26H30ClN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35)/p+1/fC26H31ClN5O3S/h28,30-31H/q+1

InChI_3D 1S/C26H30ClN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35)/p+1

AuxInfo 1/1/N:19,22,2,3,1,5,6,4,23,24,25,26,7,20,21,8,9,12,11,15,16,10,14,13,17,18,36,30,27,29,31,28,33,34,32,35/E:(3,4)(6,7)(9,10)(11,12)(33,34)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s7;s1d7;s2d3;s4d10;d8s10;s5d6;d9;s11;;;s12;s16;s19;;;s23;s24;s16d17;s8s13s22;s14s18;s18s20;s21s23s24;d18;s25;s26;s9s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s33;s34;s31;/rC:0,1.0058,0;6.5524,-3.7905,0;6.9132,-2.0934,0;.868,1.5138,0;7.5356,-3.9996,0;7.8964,-2.3025,0;.868,-.4978,0;3.2858,.5023,0;-1.9489,-1.705,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;8.2126,-3.2566,0;-2.4513,-.8403,0;-.8653,-.5013,0;3.9809,-1.4715,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;3.0028,2.268,0;-4.3375,.3605,0;-4.5437,-1.6288,0;-4.2345,1.3552,0;-4.6468,-2.6235,0;-1.7813,-.0961,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2899,-2.4226,0;-4.4406,-.6341,0;4.6501,-.7284,0;-4.1314,2.3499,0;-4.7499,-3.6182,0;-.9698,-1.5003,0;9.1907,-3.4646,0;-.4337,1.2545,0;6.2172,-4.1616,0;6.758,-1.6181,0;.868,2.0138,0;7.6887,-4.4755,0;8.2299,-1.9299,0;.8677,-.9978,0;3.7858,.5023,0;-2.1524,-2.1617,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;5.372,-2.1415,0;5.164,-3.1196,0;-3.3944,-.2399,0;-3.4975,-1.2346,0;3.4783,2.1135,0;2.5273,2.4225,0;-4.8349,.4121,0;-3.8402,.309,0;-4.0464,-1.6804,0;-5.0411,-1.5773,0;-3.7371,1.3037,0;-4.7318,1.4068,0;-5.1442,-2.5719,0;-4.1495,-2.675,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-3.6749,2.5539,0;-5.2064,-3.8222,0;-4.938,-.5826,0;

Duplicates CHEMBL5199962_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p7.sdf

Formula	C₂₆H₃₁ClN₅O₃S
MW	529.08
InChIKey	HSERBMOWEPPECM-CKTHIJHQNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.97
logP	3.5932
PSA	132.09
MR	146.787
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.32134
PM7_Total_Energy_ev	-5865.35714
PM7_Electronic_Energy_ev	-54014.56678
PM7_Dipole_Debye	17.05493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	-3.963
PM7_COSMO_Area_square_ang	549.73
PM7_COSMO_Volue_cubic_ang	626.58
PM7_Electron_Affinity_ev	3.963
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	6.104
PM7_Global_Hardness_ev	3.052
PM7_Global_Softness_ev	0.32765399737876805
PM7_Chemical_Potential_ev	-7.015
PM7_Electronigativity_ev	7.015
PM7_Back_Donation_Energy_ev	-0.763
PM7_Electrophilicity_ev	8.061963466579293
OPENEYE_Name	[2-[3-[(4-chlorophenyl)methylcarbamoylamino]-1-ethyl-indol-5-yl]thiazol-4-yl]methyl-bis(2-hydroxyethyl)ammonium
SMILES	c1cc2c(cc1c3nc(cs3)C[NH+](CCO)CCO)c(cn2CC)NC(=O)NCc4ccc(cc4)Cl
Canonical_SMILES	OCC[NH+](Cc1csc(n1)c1ccc2c(c1)c(NC(=O)NCc1ccc(cc1)Cl)cn2CC)CCO
InChI	1/C26H30ClN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35)/p+1/fC26H31ClN5O3S/h28,30-31H/q+1
InChI_3D	1S/C26H30ClN5O3S/c1-2-32-16-23(30-26(35)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-36-25)15-31(9-11-33)10-12-34/h3-8,13,16-17,33-34H,2,9-12,14-15H2,1H3,(H2,28,30,35)/p+1
AuxInfo	1/1/N:19,22,2,3,1,5,6,4,23,24,25,26,7,20,21,8,9,12,11,15,16,10,14,13,17,18,36,30,27,29,31,28,33,34,32,35/E:(3,4)(6,7)(9,10)(11,12)(33,34)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s7;s1d7;s2d3;s4d10;d8s10;s5d6;d9;s11;;;s12;s16;s19;;;s23;s24;s16d17;s8s13s22;s14s18;s18s20;s21s23s24;d18;s25;s26;s9s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s30;s33;s34;s31;/rC:0,1.0058,0;6.5524,-3.7905,0;6.9132,-2.0934,0;.868,1.5138,0;7.5356,-3.9996,0;7.8964,-2.3025,0;.868,-.4978,0;3.2858,.5023,0;-1.9489,-1.705,0;1.736,-.0012,0;;6.2462,-2.8385,0;1.736,1.0058,0;2.6938,-.3125,0;8.2126,-3.2566,0;-2.4513,-.8403,0;-.8653,-.5013,0;3.9809,-1.4715,0;3.3118,3.219,0;5.268,-2.6306,0;-3.446,-.7372,0;3.0028,2.268,0;-4.3375,.3605,0;-4.5437,-1.6288,0;-4.2345,1.3552,0;-4.6468,-2.6235,0;-1.7813,-.0961,0;2.6938,1.3169,0;3.0028,-1.2636,0;4.2899,-2.4226,0;-4.4406,-.6341,0;4.6501,-.7284,0;-4.1314,2.3499,0;-4.7499,-3.6182,0;-.9698,-1.5003,0;9.1907,-3.4646,0;-.4337,1.2545,0;6.2172,-4.1616,0;6.758,-1.6181,0;.868,2.0138,0;7.6887,-4.4755,0;8.2299,-1.9299,0;.8677,-.9978,0;3.7858,.5023,0;-2.1524,-2.1617,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;5.372,-2.1415,0;5.164,-3.1196,0;-3.3944,-.2399,0;-3.4975,-1.2346,0;3.4783,2.1135,0;2.5273,2.4225,0;-4.8349,.4121,0;-3.8402,.309,0;-4.0464,-1.6804,0;-5.0411,-1.5773,0;-3.7371,1.3037,0;-4.7318,1.4068,0;-5.1442,-2.5719,0;-4.1495,-2.675,0;2.6682,-1.6351,0;3.9553,-2.7942,0;-3.6749,2.5539,0;-5.2064,-3.8222,0;-4.938,-.5826,0;
Duplicates	CHEMBL5199962_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199962_p7.sdf