CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186361_p7 (2528215)

Formula C₂₅H₃₂N₃O₃S

MW 454.61

InChIKey HOOISGWZWSELEX-IWLCFEIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 5.4269

PSA 80.99

MR 132.705

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.25955

PM7_Total_Energy_ev -5117.55823

PM7_Electronic_Energy_ev -47930.62431

PM7_Dipole_Debye 28.59607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.387

PM7_LUMO_Energy_ev -3.526

PM7_COSMO_Area_square_ang 468.57

PM7_COSMO_Volue_cubic_ang 556.05

PM7_Electron_Affinity_ev 3.526

PM7_Ionization_Energy_ev 10.387

PM7_Energy_Gap_ev 6.861

PM7_Global_Hardness_ev 3.4305

PM7_Global_Softness_ev 0.2915026963999417

PM7_Chemical_Potential_ev -6.9565

PM7_Electronigativity_ev 6.9565

PM7_Back_Donation_Energy_ev -0.857625

PM7_Electrophilicity_ev 7.053329288733421

OPENEYE_Name 4-[1-(benzenesulfonyl)indol-3-yl]-~{N}-(3-pyrrolidin-1-ium-1-ylpropyl)butanamide

SMILES c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCCC(=O)NCCC[NH+]4CCCC4

Canonical_SMILES O=C(NCCC[NH+]1CCCC1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1

InChI 1/C25H31N3O3S/c29-25(26-16-9-19-27-17-6-7-18-27)15-8-10-21-20-28(24-14-5-4-13-23(21)24)32(30,31)22-11-2-1-3-12-22/h1-5,11-14,20H,6-10,15-19H2,(H,26,29)/p+1/fC25H32N3O3S/h26-27H/q+1

InChI_3D 1S/C25H31N3O3S/c29-25(26-16-9-19-27-17-6-7-18-27)15-8-10-21-20-28(24-14-5-4-13-23(21)24)32(30,31)22-11-2-1-3-12-22/h1-5,11-14,20H,6-10,15-19H2,(H,26,29)/p+1

AuxInfo 1/1/N:1,4,5,2,3,16,17,22,23,20,8,9,6,7,21,25,18,19,24,10,12,14,11,13,15,28,27,26,29,30,31,32/E:(2,3)(6,7)(11,12)(17,18)(30,31)/F:m/E:m/CRV:32.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;s16;s16;s17;s12;s15;s20s21;;s23;s23;s10s13;s18s19s24;s15s25;d15;;;s14s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s27;/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;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.9297,-4.1168,0;5.2878,-10.0455,0;6.2018,-10.4548,0;5.3972,-9.0515,0;6.8755,-9.7136,0;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;2.6938,1.3169,0;6.3754,-8.8423,0;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;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;3.7858,.5023,0;5.1318,-10.5205,0;4.7992,-9.9396,0;6.6052,-10.7503,0;5.9505,-10.8871,0;4.8972,-9.0501,0;5.3453,-8.5542,0;7.2809,-9.4211,0;7.2085,-10.0865,0;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;6.8325,-8.6396,0;

Duplicates CHEMBL5186361_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186361_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186361_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186361_p7.sdf

Formula	C₂₅H₃₂N₃O₃S
MW	454.61
InChIKey	HOOISGWZWSELEX-IWLCFEIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	5.4269
PSA	80.99
MR	132.705
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.25955
PM7_Total_Energy_ev	-5117.55823
PM7_Electronic_Energy_ev	-47930.62431
PM7_Dipole_Debye	28.59607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.387
PM7_LUMO_Energy_ev	-3.526
PM7_COSMO_Area_square_ang	468.57
PM7_COSMO_Volue_cubic_ang	556.05
PM7_Electron_Affinity_ev	3.526
PM7_Ionization_Energy_ev	10.387
PM7_Energy_Gap_ev	6.861
PM7_Global_Hardness_ev	3.4305
PM7_Global_Softness_ev	0.2915026963999417
PM7_Chemical_Potential_ev	-6.9565
PM7_Electronigativity_ev	6.9565
PM7_Back_Donation_Energy_ev	-0.857625
PM7_Electrophilicity_ev	7.053329288733421
OPENEYE_Name	4-[1-(benzenesulfonyl)indol-3-yl]-~{N}-(3-pyrrolidin-1-ium-1-ylpropyl)butanamide
SMILES	c1ccc(cc1)S(=O)(=O)n2cc(c3c2cccc3)CCCC(=O)NCCC[NH+]4CCCC4
Canonical_SMILES	O=C(NCCC[NH+]1CCCC1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
InChI	1/C25H31N3O3S/c29-25(26-16-9-19-27-17-6-7-18-27)15-8-10-21-20-28(24-14-5-4-13-23(21)24)32(30,31)22-11-2-1-3-12-22/h1-5,11-14,20H,6-10,15-19H2,(H,26,29)/p+1/fC25H32N3O3S/h26-27H/q+1
InChI_3D	1S/C25H31N3O3S/c29-25(26-16-9-19-27-17-6-7-18-27)15-8-10-21-20-28(24-14-5-4-13-23(21)24)32(30,31)22-11-2-1-3-12-22/h1-5,11-14,20H,6-10,15-19H2,(H,26,29)/p+1
AuxInfo	1/1/N:1,4,5,2,3,16,17,22,23,20,8,9,6,7,21,25,18,19,24,10,12,14,11,13,15,28,27,26,29,30,31,32/E:(2,3)(6,7)(11,12)(17,18)(30,31)/F:m/E:m/CRV:32.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d6;d10s11;d7s11;d8s9;;;s16;s16;s17;s12;s15;s20s21;;s23;s23;s10s13;s18s19s24;s15s25;d15;;;s14s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s27;/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;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.3118,3.219,0;3.9297,-4.1168,0;5.2878,-10.0455,0;6.2018,-10.4548,0;5.3972,-9.0515,0;6.8755,-9.7136,0;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;2.6938,1.3169,0;6.3754,-8.8423,0;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;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;3.7858,.5023,0;5.1318,-10.5205,0;4.7992,-9.9396,0;6.6052,-10.7503,0;5.9505,-10.8871,0;4.8972,-9.0501,0;5.3453,-8.5542,0;7.2809,-9.4211,0;7.2085,-10.0865,0;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;6.8325,-8.6396,0;
Duplicates	CHEMBL5186361_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186361_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186361_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186361_p7.sdf