CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197600_p0 (2540478)

Formula C₂₃H₂₅N₅O₃S

MW 451.54

InChIKey QOWKYOVWNQCTNZ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 4.3231

PSA 120.39

MR 122.286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.08574

PM7_Total_Energy_ev -5155.106

PM7_Electronic_Energy_ev -49425.44288

PM7_Dipole_Debye 5.47912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 382.27

PM7_COSMO_Volue_cubic_ang 551.72

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 2.875046240030384

OPENEYE_Name (2~{R})-2-amino-3-[1-(benzenesulfonyl)indol-3-yl]-~{N}-(3-imidazol-1-ylpropyl)propanamide

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CC(C(=O)NCCCn4ccnc4)N

Canonical_SMILES O=C([C@@H](Cc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1)N)NCCCn1cncc1

InChI 1/C23H25N5O3S/c24-21(23(29)26-11-6-13-27-14-12-25-17-27)15-18-16-28(22-10-5-4-9-20(18)22)32(30,31)19-7-2-1-3-8-19/h1-5,7-10,12,14,16-17,21H,6,11,13,15,24H2,(H,26,29)/f/h26H

InChI_3D 1S/C23H25N5O3S/c24-21(23(29)26-11-6-13-27-14-12-25-17-27)15-18-16-28(22-10-5-4-9-20(18)22)32(30,31)19-7-2-1-3-8-19/h1-5,7-10,12,14,16-17,21H,6,11,13,15,24H2,(H,26,29)/t21-/m1/s1

AuxInfo 1/1/N:1,4,5,2,3,20,8,9,6,7,22,10,21,11,19,12,13,15,17,14,23,16,18,27,24,28,25,26,29,30,31,32/E:(2,3)(7,8)(30,31)/F:m/E:m/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;;d6;d12s14;d7s14;d8s9;;s15;;s20;s20;s18s19;s10d13;s11s13s21;s12s16;s23;s18s22;d18;;;s17s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s27;s28;/rC:3.933,5.131,0;;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;5.8327,-8.7998,0;5.2483,-7.9883,0;3.2858,.5023,0;6.7894,-7.4902,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.6207,-3.1657,0;3.0028,-1.2636,0;5.2168,-5.2758,0;5.5258,-6.2269,0;4.9078,-4.3247,0;3.3117,-2.2146,0;6.7855,-8.4918,0;5.8347,-7.178,0;2.6938,1.3169,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.9515,-3.9088,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;5.6768,-9.2749,0;4.7483,-7.9877,0;3.7858,.5023,0;7.1948,-7.1975,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.7413,-5.4303,0;5.6923,-5.1213,0;6.0013,-6.0724,0;5.0502,-6.3814,0;4.4323,-4.4792,0;5.3834,-4.1703,0;3.7873,-2.0602,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.9334,-3.0021,0;

Duplicates CHEMBL5197600_p0;CHEMBL5204606_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p0.sdf

Formula	C₂₃H₂₅N₅O₃S
MW	451.54
InChIKey	QOWKYOVWNQCTNZ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	4.3231
PSA	120.39
MR	122.286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.08574
PM7_Total_Energy_ev	-5155.106
PM7_Electronic_Energy_ev	-49425.44288
PM7_Dipole_Debye	5.47912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	382.27
PM7_COSMO_Volue_cubic_ang	551.72
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	2.875046240030384
OPENEYE_Name	(2~{R})-2-amino-3-[1-(benzenesulfonyl)indol-3-yl]-~{N}-(3-imidazol-1-ylpropyl)propanamide
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CC(C(=O)NCCCn4ccnc4)N
Canonical_SMILES	O=C([C@@H](Cc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1)N)NCCCn1cncc1
InChI	1/C23H25N5O3S/c24-21(23(29)26-11-6-13-27-14-12-25-17-27)15-18-16-28(22-10-5-4-9-20(18)22)32(30,31)19-7-2-1-3-8-19/h1-5,7-10,12,14,16-17,21H,6,11,13,15,24H2,(H,26,29)/f/h26H
InChI_3D	1S/C23H25N5O3S/c24-21(23(29)26-11-6-13-27-14-12-25-17-27)15-18-16-28(22-10-5-4-9-20(18)22)32(30,31)19-7-2-1-3-8-19/h1-5,7-10,12,14,16-17,21H,6,11,13,15,24H2,(H,26,29)/t21-/m1/s1
AuxInfo	1/1/N:1,4,5,2,3,20,8,9,6,7,22,10,21,11,19,12,13,15,17,14,23,16,18,27,24,28,25,26,29,30,31,32/E:(2,3)(7,8)(30,31)/F:m/E:m/CRV:32.6/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;;;d6;d12s14;d7s14;d8s9;;s15;;s20;s20;s18s19;s10d13;s11s13s21;s12s16;s23;s18s22;d18;;;s17s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s27;s28;/rC:3.933,5.131,0;;0,1.0058,0;4.6044,4.3898,0;2.9543,4.9259,0;.868,-.4978,0;.868,1.5138,0;4.2937,3.4338,0;2.6436,3.9699,0;5.8327,-8.7998,0;5.2483,-7.9883,0;3.2858,.5023,0;6.7894,-7.4902,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.6207,-3.1657,0;3.0028,-1.2636,0;5.2168,-5.2758,0;5.5258,-6.2269,0;4.9078,-4.3247,0;3.3117,-2.2146,0;6.7855,-8.4918,0;5.8347,-7.178,0;2.6938,1.3169,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.9515,-3.9088,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;4.0875,5.6066,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0933,4.4945,0;2.6202,5.298,0;.8677,-.9978,0;.868,2.0138,0;4.6294,3.0632,0;2.1543,3.8674,0;5.6768,-9.2749,0;4.7483,-7.9877,0;3.7858,.5023,0;7.1948,-7.1975,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.7413,-5.4303,0;5.6923,-5.1213,0;6.0013,-6.0724,0;5.0502,-6.3814,0;4.4323,-4.4792,0;5.3834,-4.1703,0;3.7873,-2.0602,0;2.2567,-3.0127,0;1.9891,-2.189,0;4.9334,-3.0021,0;
Duplicates	CHEMBL5197600_p0;CHEMBL5204606_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197600_p0.sdf