CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185924 (2527745)

Formula C₂₃H₂₅N₅O₃S

MW 451.54

InChIKey FCRABDXSROXJEG-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 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 4.4707

PSA 107.26

MR 122.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.1878

PM7_Total_Energy_ev -5155.20302

PM7_Electronic_Energy_ev -47580.63149

PM7_Dipole_Debye 5.60806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 413.84

PM7_COSMO_Volue_cubic_ang 533.6

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 2.9642756673511292

OPENEYE_Name ~{N}-(3-imidazol-1-ylpropyl)-4-[1-(3-pyridylsulfonyl)indol-3-yl]butanamide

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)c3cccnc3)CCCC(=O)NCCCn4ccnc4

Canonical_SMILES O=C(NCCCn1cncc1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1cccnc1

InChI 1/C23H25N5O3S/c29-23(26-12-5-14-27-15-13-25-18-27)10-3-6-19-17-28(22-9-2-1-8-21(19)22)32(30,31)20-7-4-11-24-16-20/h1-2,4,7-9,11,13,15-18H,3,5-6,10,12,14H2,(H,26,29)/f/h26H

InChI_3D 1S/C23H25N5O3S/c29-23(26-12-5-14-27-15-13-25-18-27)10-3-6-19-17-28(22-9-2-1-8-21(19)22)32(30,31)20-7-4-11-24-16-20/h1-2,4,7-9,11,13,15-18H,3,5-6,10,12,14H2,(H,26,29)

AuxInfo 1/1/N:1,2,20,3,21,18,6,4,5,19,7,23,8,22,10,9,11,12,14,16,13,15,17,24,25,28,26,27,29,30,31,32/E:(30,31)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;;;d4;d11s13;d5s13;s6d9;;s14;s17;s18s19;;s21;s21;d7s9;s8d12;s10s12s22;s11s15;s17s23;d17;;;s16s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:;0,1.0058,0;2.9486,4.9156,0;.868,-.4978,0;.868,1.5138,0;2.6437,3.9631,0;3.9315,5.126,0;6.1416,-9.7509,0;4.2947,3.4295,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;4.6096,4.384,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;2.613,5.2862,0;.8677,-.9978,0;.868,2.0138,0;2.1548,3.8585,0;4.0839,5.6022,0;5.9857,-10.2259,0;4.6288,3.0574,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;

Duplicates CHEMBL5185924

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185924.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185924.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185924.sdf

Formula	C₂₃H₂₅N₅O₃S
MW	451.54
InChIKey	FCRABDXSROXJEG-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	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	4.4707
PSA	107.26
MR	122.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.1878
PM7_Total_Energy_ev	-5155.20302
PM7_Electronic_Energy_ev	-47580.63149
PM7_Dipole_Debye	5.60806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	413.84
PM7_COSMO_Volue_cubic_ang	533.6
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	2.9642756673511292
OPENEYE_Name	~{N}-(3-imidazol-1-ylpropyl)-4-[1-(3-pyridylsulfonyl)indol-3-yl]butanamide
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)c3cccnc3)CCCC(=O)NCCCn4ccnc4
Canonical_SMILES	O=C(NCCCn1cncc1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1cccnc1
InChI	1/C23H25N5O3S/c29-23(26-12-5-14-27-15-13-25-18-27)10-3-6-19-17-28(22-9-2-1-8-21(19)22)32(30,31)20-7-4-11-24-16-20/h1-2,4,7-9,11,13,15-18H,3,5-6,10,12,14H2,(H,26,29)/f/h26H
InChI_3D	1S/C23H25N5O3S/c29-23(26-12-5-14-27-15-13-25-18-27)10-3-6-19-17-28(22-9-2-1-8-21(19)22)32(30,31)20-7-4-11-24-16-20/h1-2,4,7-9,11,13,15-18H,3,5-6,10,12,14H2,(H,26,29)
AuxInfo	1/1/N:1,2,20,3,21,18,6,4,5,19,7,23,8,22,10,9,11,12,14,16,13,15,17,24,25,28,26,27,29,30,31,32/E:(30,31)/F:m/E:m/CRV:32.6/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;;;d4;d11s13;d5s13;s6d9;;s14;s17;s18s19;;s21;s21;d7s9;s8d12;s10s12s22;s11s15;s17s23;d17;;;s16s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s28;/rC:;0,1.0058,0;2.9486,4.9156,0;.868,-.4978,0;.868,1.5138,0;2.6437,3.9631,0;3.9315,5.126,0;6.1416,-9.7509,0;4.2947,3.4295,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;4.6096,4.384,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;2.613,5.2862,0;.8677,-.9978,0;.868,2.0138,0;2.1548,3.8585,0;4.0839,5.6022,0;5.9857,-10.2259,0;4.6288,3.0574,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;
Duplicates	CHEMBL5185924
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185924.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185924.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185924.sdf