CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191650_p7 (2533986)

Formula C₂₅H₂₈N₃O₃S

MW 450.57

InChIKey YZVMIEZLDMNGJF-KGHYTHLLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.8412

PSA 91.47

MR 130.935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.36731

PM7_Total_Energy_ev -5063.44405

PM7_Electronic_Energy_ev -46025.69582

PM7_Dipole_Debye 26.42261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev -3.844

PM7_COSMO_Area_square_ang 453.76

PM7_COSMO_Volue_cubic_ang 531.38

PM7_Electron_Affinity_ev 3.844

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 6.834

PM7_Global_Hardness_ev 3.417

PM7_Global_Softness_ev 0.292654375182909

PM7_Chemical_Potential_ev -7.261

PM7_Electronigativity_ev 7.261

PM7_Back_Donation_Energy_ev -0.85425

PM7_Electrophilicity_ev 7.7146796897863625

OPENEYE_Name 2-acetamidoethyl-[[4-[(1~{S})-4-phenylindolin-1-yl]sulfonylphenyl]methyl]ammonium

SMILES c1ccc(cc1)c2cccc3c2CCN3S(=O)(=O)c4ccc(cc4)C[NH2+]CCNC(=O)C

Canonical_SMILES CC(=O)NCC[NH2+]Cc1ccc(cc1)S(=O)(=O)N1CCc2c1cccc2c1ccccc1

InChI 1/C25H27N3O3S/c1-19(29)27-16-15-26-18-20-10-12-22(13-11-20)32(30,31)28-17-14-24-23(8-5-9-25(24)28)21-6-3-2-4-7-21/h2-13,26H,14-18H2,1H3,(H,27,29)/p+1/fC25H28N3O3S/h26-27H/q+1

InChI_3D 1S/C25H27N3O3S/c1-19(29)27-16-15-26-18-20-10-12-22(13-11-20)32(30,31)28-17-14-24-23(8-5-9-25(24)28)21-6-3-2-4-7-21/h2-13,26H,14-18H2,1H3,(H,27,29)/p+1

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,10,8,9,11,12,20,25,24,21,23,19,16,13,18,14,15,17,28,27,26,29,30,31,32/E:(3,4)(6,7)(10,11)(12,13)(30,31)/F:m/E:m/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;d5s6;s7s13;d14;s8d9;d10s15;s11d12;;s15;s20;s19;s16;;s24;s17s21;s19s24;s23s25;d19;;;s18s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s28;/rC:.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;.8675,-1.4978,0;.868,-.4978,0;1.736,-.0012,0;3.933,5.131,0;1.736,1.0058,0;3.3118,3.219,0;4.8089,10.6295,0;2.6938,-.3125,0;3.2858,.5023,0;3.8308,10.4215,0;4.242,6.0821,0;5.1691,8.9353,0;4.8601,7.9842,0;2.6938,1.3169,0;5.4781,9.8863,0;4.551,7.0332,0;5.1179,11.5805,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;3.7268,10.9106,0;3.9347,9.9325,0;3.3417,10.3176,0;3.7665,6.2366,0;4.7176,5.9276,0;4.6935,9.0898,0;5.6446,8.7808,0;5.3356,7.8297,0;4.3845,8.1387,0;5.9671,9.9903,0;4.0755,7.1877,0;5.0266,6.8786,0;

Duplicates CHEMBL5191650_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p7.sdf

Formula	C₂₅H₂₈N₃O₃S
MW	450.57
InChIKey	YZVMIEZLDMNGJF-KGHYTHLLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.8412
PSA	91.47
MR	130.935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.36731
PM7_Total_Energy_ev	-5063.44405
PM7_Electronic_Energy_ev	-46025.69582
PM7_Dipole_Debye	26.42261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	-3.844
PM7_COSMO_Area_square_ang	453.76
PM7_COSMO_Volue_cubic_ang	531.38
PM7_Electron_Affinity_ev	3.844
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	6.834
PM7_Global_Hardness_ev	3.417
PM7_Global_Softness_ev	0.292654375182909
PM7_Chemical_Potential_ev	-7.261
PM7_Electronigativity_ev	7.261
PM7_Back_Donation_Energy_ev	-0.85425
PM7_Electrophilicity_ev	7.7146796897863625
OPENEYE_Name	2-acetamidoethyl-[[4-[(1~{S})-4-phenylindolin-1-yl]sulfonylphenyl]methyl]ammonium
SMILES	c1ccc(cc1)c2cccc3c2CCN3S(=O)(=O)c4ccc(cc4)C[NH2+]CCNC(=O)C
Canonical_SMILES	CC(=O)NCC[NH2+]Cc1ccc(cc1)S(=O)(=O)N1CCc2c1cccc2c1ccccc1
InChI	1/C25H27N3O3S/c1-19(29)27-16-15-26-18-20-10-12-22(13-11-20)32(30,31)28-17-14-24-23(8-5-9-25(24)28)21-6-3-2-4-7-21/h2-13,26H,14-18H2,1H3,(H,27,29)/p+1/fC25H28N3O3S/h26-27H/q+1
InChI_3D	1S/C25H27N3O3S/c1-19(29)27-16-15-26-18-20-10-12-22(13-11-20)32(30,31)28-17-14-24-23(8-5-9-25(24)28)21-6-3-2-4-7-21/h2-13,26H,14-18H2,1H3,(H,27,29)/p+1
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,10,8,9,11,12,20,25,24,21,23,19,16,13,18,14,15,17,28,27,26,29,30,31,32/E:(3,4)(6,7)(10,11)(12,13)(30,31)/F:m/E:m/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;s4;d8;s9;d5s6;s7s13;d14;s8d9;d10s15;s11d12;;s15;s20;s19;s16;;s24;s17s21;s19s24;s23s25;d19;;;s18s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s28;/rC:.8664,-3.5082,0;-.0008,-3.0102,0;1.7342,-3.0112,0;0,1.0058,0;-.0003,-2.005,0;1.7347,-2.006,0;;4.6044,4.3898,0;2.9543,4.9259,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;.8675,-1.4978,0;.868,-.4978,0;1.736,-.0012,0;3.933,5.131,0;1.736,1.0058,0;3.3118,3.219,0;4.8089,10.6295,0;2.6938,-.3125,0;3.2858,.5023,0;3.8308,10.4215,0;4.242,6.0821,0;5.1691,8.9353,0;4.8601,7.9842,0;2.6938,1.3169,0;5.4781,9.8863,0;4.551,7.0332,0;5.1179,11.5805,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;.8662,-4.0082,0;-.4336,-3.2607,0;2.1667,-3.262,0;-.4337,1.2545,0;-.4339,-1.7561,0;2.1686,-1.7575,0;-.4327,-.2506,0;5.0933,4.4945,0;2.6202,5.298,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;3.7268,10.9106,0;3.9347,9.9325,0;3.3417,10.3176,0;3.7665,6.2366,0;4.7176,5.9276,0;4.6935,9.0898,0;5.6446,8.7808,0;5.3356,7.8297,0;4.3845,8.1387,0;5.9671,9.9903,0;4.0755,7.1877,0;5.0266,6.8786,0;
Duplicates	CHEMBL5191650_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191650_p7.sdf