CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186739_p7 (2528612)

Formula C₂₁H₂₆N₃O₂S

MW 384.52

InChIKey PQGDUNWRHHLMNT-ZDAUPJKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.1601

PSA 94.26

MR 117.186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.98234

PM7_Total_Energy_ev -4249.83513

PM7_Electronic_Energy_ev -35208.30554

PM7_Dipole_Debye 33.5153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.671

PM7_LUMO_Energy_ev -3.807

PM7_COSMO_Area_square_ang 396.92

PM7_COSMO_Volue_cubic_ang 461.02

PM7_Electron_Affinity_ev 3.807

PM7_Ionization_Energy_ev 10.671

PM7_Energy_Gap_ev 6.864

PM7_Global_Hardness_ev 3.432

PM7_Global_Softness_ev 0.2913752913752914

PM7_Chemical_Potential_ev -7.239

PM7_Electronigativity_ev 7.239

PM7_Back_Donation_Energy_ev -0.858

PM7_Electrophilicity_ev 7.634487325174825

OPENEYE_Name ~{N}-[3-(3-aza-9-azoniaspiro[5.5]undecane-3-carbonyl)phenyl]thiophene-2-carboxamide

SMILES c1cc(cc(c1)NC(=O)c2cccs2)C(=O)N3CCC4(CC[NH2+]CC4)CC3

Canonical_SMILES O=C(c1cccc(c1)NC(=O)c1cccs1)N1CCC2(CC1)CC[NH2+]CC2

InChI 1/C21H25N3O2S/c25-19(18-5-2-14-27-18)23-17-4-1-3-16(15-17)20(26)24-12-8-21(9-13-24)6-10-22-11-7-21/h1-5,14-15,22H,6-13H2,(H,23,25)/p+1/fC21H26N3O2S/h22-23H/q+1

InChI_3D 1S/C21H25N3O2S/c25-19(18-5-2-14-27-18)23-17-4-1-3-16(15-17)20(26)24-12-8-21(9-13-24)6-10-22-11-7-21/h1-5,14-15,22H,6-13H2,(H,23,25)/p+1

AuxInfo 1/1/N:1,2,3,4,5,13,14,15,16,17,18,19,20,7,6,8,9,10,12,11,21,22,24,23,26,25,27/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;s8;s10;;;;;s13;s14;s15;s16;s13s14s15s16;s17s18;s11s19s20;s9s12;d11;d12;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s22;/rC:-7.4127,2.3821,0;-5.0825,7.4499,0;-6.9077,1.519,0;-6.9126,3.2541,0;-5.824,6.7766,0;-5.4076,2.3909,0;-4.2158,6.9513,0;-5.9077,1.5189,0;-5.9075,3.2629,0;-5.4149,5.8624,0;-5.0306,.0046,0;-5.9124,4.9949,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;;-4.0306,.006,0;-5.41,4.1303,0;-5.5294,-.8621,0;-6.9124,4.9921,0;-4.4162,5.9712,0;-7.9127,2.38,0;-5.1363,7.947,0;-7.1565,1.0853,0;-7.1651,3.6857,0;-6.3133,6.8791,0;-4.9076,2.3908,0;-3.7599,7.1568,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3843,.3198,0;-4.91,4.1318,0;.3814,-.3233,0;

Duplicates CHEMBL5186739_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186739_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186739_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186739_p7.sdf

Formula	C₂₁H₂₆N₃O₂S
MW	384.52
InChIKey	PQGDUNWRHHLMNT-ZDAUPJKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.1601
PSA	94.26
MR	117.186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.98234
PM7_Total_Energy_ev	-4249.83513
PM7_Electronic_Energy_ev	-35208.30554
PM7_Dipole_Debye	33.5153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.671
PM7_LUMO_Energy_ev	-3.807
PM7_COSMO_Area_square_ang	396.92
PM7_COSMO_Volue_cubic_ang	461.02
PM7_Electron_Affinity_ev	3.807
PM7_Ionization_Energy_ev	10.671
PM7_Energy_Gap_ev	6.864
PM7_Global_Hardness_ev	3.432
PM7_Global_Softness_ev	0.2913752913752914
PM7_Chemical_Potential_ev	-7.239
PM7_Electronigativity_ev	7.239
PM7_Back_Donation_Energy_ev	-0.858
PM7_Electrophilicity_ev	7.634487325174825
OPENEYE_Name	~{N}-[3-(3-aza-9-azoniaspiro[5.5]undecane-3-carbonyl)phenyl]thiophene-2-carboxamide
SMILES	c1cc(cc(c1)NC(=O)c2cccs2)C(=O)N3CCC4(CC[NH2+]CC4)CC3
Canonical_SMILES	O=C(c1cccc(c1)NC(=O)c1cccs1)N1CCC2(CC1)CC[NH2+]CC2
InChI	1/C21H25N3O2S/c25-19(18-5-2-14-27-18)23-17-4-1-3-16(15-17)20(26)24-12-8-21(9-13-24)6-10-22-11-7-21/h1-5,14-15,22H,6-13H2,(H,23,25)/p+1/fC21H26N3O2S/h22-23H/q+1
InChI_3D	1S/C21H25N3O2S/c25-19(18-5-2-14-27-18)23-17-4-1-3-16(15-17)20(26)24-12-8-21(9-13-24)6-10-22-11-7-21/h1-5,14-15,22H,6-13H2,(H,23,25)/p+1
AuxInfo	1/1/N:1,2,3,4,5,13,14,15,16,17,18,19,20,7,6,8,9,10,12,11,21,22,24,23,26,25,27/E:(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;s8;s10;;;;;s13;s14;s15;s16;s13s14s15s16;s17s18;s11s19s20;s9s12;d11;d12;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s24;s22;/rC:-7.4127,2.3821,0;-5.0825,7.4499,0;-6.9077,1.519,0;-6.9126,3.2541,0;-5.824,6.7766,0;-5.4076,2.3909,0;-4.2158,6.9513,0;-5.9077,1.5189,0;-5.9075,3.2629,0;-5.4149,5.8624,0;-5.0306,.0046,0;-5.9124,4.9949,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;;-4.0306,.006,0;-5.41,4.1303,0;-5.5294,-.8621,0;-6.9124,4.9921,0;-4.4162,5.9712,0;-7.9127,2.38,0;-5.1363,7.947,0;-7.1565,1.0853,0;-7.1651,3.6857,0;-6.3133,6.8791,0;-4.9076,2.3908,0;-3.7599,7.1568,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3843,.3198,0;-4.91,4.1318,0;.3814,-.3233,0;
Duplicates	CHEMBL5186739_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186739_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186739_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186739_p7.sdf