CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198812_s0_p7 (2541749)

Formula C₃₁H₃₁N₄O₂S

MW 523.67

InChIKey HWBHBJXVRDZEDW-ZOKKZMDUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

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 2

XLogP3 0

XLogP 5.41

logP 6.1181

PSA 94.98

MR 160.389

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.84378

PM7_Total_Energy_ev -5730.60817

PM7_Electronic_Energy_ev -53840.56371

PM7_Dipole_Debye 42.07467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.155

PM7_LUMO_Energy_ev -3.817

PM7_COSMO_Area_square_ang 535.64

PM7_COSMO_Volue_cubic_ang 628.24

PM7_Electron_Affinity_ev 3.817

PM7_Ionization_Energy_ev 10.155

PM7_Energy_Gap_ev 6.338

PM7_Global_Hardness_ev 3.169

PM7_Global_Softness_ev 0.3155569580309246

PM7_Chemical_Potential_ev -6.986

PM7_Electronigativity_ev 6.986

PM7_Back_Donation_Energy_ev -0.79225

PM7_Electrophilicity_ev 7.700251814452509

OPENEYE_Name (2~{S})-2-[6-[4-(1-methylpiperidin-1-ium-4-yl)phenyl]-1-oxo-isoindolin-2-yl]-2-phenyl-~{N}-thiazol-2-yl-acetamide

SMILES c1ccc(cc1)C(C(=O)Nc2nccs2)N3C(=O)c4cc(ccc4C3)c5ccc(cc5)C6CC[NH+](CC6)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)c1ccc(cc1)c1ccc2c(c1)C(=O)N(C2)[C@H](C(=O)Nc1nccs1)c1ccccc1

InChI 1/C31H30N4O2S/c1-34-16-13-23(14-17-34)21-7-9-22(10-8-21)25-11-12-26-20-35(30(37)27(26)19-25)28(24-5-3-2-4-6-24)29(36)33-31-32-15-18-38-31/h2-12,15,18-19,23,28H,13-14,16-17,20H2,1H3,(H,32,33,36)/p+1/fC31H31N4O2S/h33-34H/q+1

InChI_3D 1S/C31H30N4O2S/c1-34-16-13-23(14-17-34)21-7-9-22(10-8-21)25-11-12-26-20-35(30(37)27(26)19-25)28(24-5-3-2-4-6-24)29(36)33-31-32-15-18-38-31/h2-12,15,18-19,23,28H,13-14,16-17,20H2,1H3,(H,32,33,36)/p+1/t28-/m0/s1

AuxInfo 1/1/N:30,1,2,3,10,11,7,8,4,5,6,9,25,26,13,27,28,14,12,24,18,15,29,20,16,19,17,31,23,22,21,32,35,34,33,37,36,38/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;d6;s2;d3;;;d13;s4d5;s6d12s15;s12;s7d8;s9d17;d10s11;;s17;;s19;;;s25;s26;s18s25s26;;s20s23;s13d21;s22s24s31;s27s28s30;s21s23;d22;d23;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s35;s34;/rC:8.7962,-.5033,0;8.2988,-1.3708,0;8.2987,.3642,0;-.861,-2.507,0;-1.7306,-1.0057,0;;-1.7308,-3.0109,0;-2.6004,-1.5095,0;.868,.5079,0;7.2936,-1.3709,0;7.2935,.3641,0;.868,-1.5037,0;6.4036,-4.5457,0;5.4036,-4.5445,0;-.8653,-1.507,0;0,-1.0058,0;1.736,-1.0071,0;-2.605,-2.5147,0;1.736,0,0;6.7858,-.5034,0;5.902,-3.0034,0;2.6938,-1.3184,0;5.0359,-1.5035,0;2.6938,.311,0;-5.1046,-3.563,0;-3.4739,-4.1557,0;-5.4479,-4.5077,0;-3.8173,-5.1004,0;-4.1193,-3.3918,0;-6.3229,-6.1539,0;5.0358,-.5035,0;6.7118,-3.5929,0;3.2858,-.5036,0;-4.8061,-5.2812,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;5.09,-3.5947,0;9.2962,-.5033,0;8.5494,-1.8034,0;8.5493,.7969,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-.4337,.2487,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;.868,1.0079,0;7.0449,-1.8046,0;7.0447,.7979,0;.8677,-2.0037,0;6.6976,-4.9502,0;5.1104,-4.9495,0;2.4905,.7678,0;3.1268,.561,0;-5.1038,-3.063,0;-5.5969,-3.4759,0;-3.0406,-4.4051,0;-3.1534,-3.7719,0;-5.8806,-4.2571,0;-5.7707,-4.8896,0;-3.8151,-5.6004,0;-3.3247,-5.1861,0;-4.29,-2.9218,0;-6.5723,-5.7205,0;-6.0736,-6.5873,0;-6.7563,-6.4032,0;5.0358,-.0035,0;6.3349,-1.7534,0;-4.6339,-5.7507,0;

Duplicates CHEMBL5198812_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198812_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198812_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198812_s0_p7.sdf

Formula	C₃₁H₃₁N₄O₂S
MW	523.67
InChIKey	HWBHBJXVRDZEDW-ZOKKZMDUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
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	2
XLogP3	0
XLogP	5.41
logP	6.1181
PSA	94.98
MR	160.389
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.84378
PM7_Total_Energy_ev	-5730.60817
PM7_Electronic_Energy_ev	-53840.56371
PM7_Dipole_Debye	42.07467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.155
PM7_LUMO_Energy_ev	-3.817
PM7_COSMO_Area_square_ang	535.64
PM7_COSMO_Volue_cubic_ang	628.24
PM7_Electron_Affinity_ev	3.817
PM7_Ionization_Energy_ev	10.155
PM7_Energy_Gap_ev	6.338
PM7_Global_Hardness_ev	3.169
PM7_Global_Softness_ev	0.3155569580309246
PM7_Chemical_Potential_ev	-6.986
PM7_Electronigativity_ev	6.986
PM7_Back_Donation_Energy_ev	-0.79225
PM7_Electrophilicity_ev	7.700251814452509
OPENEYE_Name	(2~{S})-2-[6-[4-(1-methylpiperidin-1-ium-4-yl)phenyl]-1-oxo-isoindolin-2-yl]-2-phenyl-~{N}-thiazol-2-yl-acetamide
SMILES	c1ccc(cc1)C(C(=O)Nc2nccs2)N3C(=O)c4cc(ccc4C3)c5ccc(cc5)C6CC[NH+](CC6)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)c1ccc(cc1)c1ccc2c(c1)C(=O)N(C2)[C@H](C(=O)Nc1nccs1)c1ccccc1
InChI	1/C31H30N4O2S/c1-34-16-13-23(14-17-34)21-7-9-22(10-8-21)25-11-12-26-20-35(30(37)27(26)19-25)28(24-5-3-2-4-6-24)29(36)33-31-32-15-18-38-31/h2-12,15,18-19,23,28H,13-14,16-17,20H2,1H3,(H,32,33,36)/p+1/fC31H31N4O2S/h33-34H/q+1
InChI_3D	1S/C31H30N4O2S/c1-34-16-13-23(14-17-34)21-7-9-22(10-8-21)25-11-12-26-20-35(30(37)27(26)19-25)28(24-5-3-2-4-6-24)29(36)33-31-32-15-18-38-31/h2-12,15,18-19,23,28H,13-14,16-17,20H2,1H3,(H,32,33,36)/p+1/t28-/m0/s1
AuxInfo	1/1/N:30,1,2,3,10,11,7,8,4,5,6,9,25,26,13,27,28,14,12,24,18,15,29,20,16,19,17,31,23,22,21,32,35,34,33,37,36,38/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;d6;s2;d3;;;d13;s4d5;s6d12s15;s12;s7d8;s9d17;d10s11;;s17;;s19;;;s25;s26;s18s25s26;;s20s23;s13d21;s22s24s31;s27s28s30;s21s23;d22;d23;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s35;s34;/rC:8.7962,-.5033,0;8.2988,-1.3708,0;8.2987,.3642,0;-.861,-2.507,0;-1.7306,-1.0057,0;;-1.7308,-3.0109,0;-2.6004,-1.5095,0;.868,.5079,0;7.2936,-1.3709,0;7.2935,.3641,0;.868,-1.5037,0;6.4036,-4.5457,0;5.4036,-4.5445,0;-.8653,-1.507,0;0,-1.0058,0;1.736,-1.0071,0;-2.605,-2.5147,0;1.736,0,0;6.7858,-.5034,0;5.902,-3.0034,0;2.6938,-1.3184,0;5.0359,-1.5035,0;2.6938,.311,0;-5.1046,-3.563,0;-3.4739,-4.1557,0;-5.4479,-4.5077,0;-3.8173,-5.1004,0;-4.1193,-3.3918,0;-6.3229,-6.1539,0;5.0358,-.5035,0;6.7118,-3.5929,0;3.2858,-.5036,0;-4.8061,-5.2812,0;5.9019,-2.0034,0;3.0028,-2.2695,0;4.1699,-2.0035,0;5.09,-3.5947,0;9.2962,-.5033,0;8.5494,-1.8034,0;8.5493,.7969,0;-.4273,-2.7558,0;-1.7306,-.5057,0;-.4337,.2487,0;-1.7287,-3.5109,0;-3.0331,-1.2588,0;.868,1.0079,0;7.0449,-1.8046,0;7.0447,.7979,0;.8677,-2.0037,0;6.6976,-4.9502,0;5.1104,-4.9495,0;2.4905,.7678,0;3.1268,.561,0;-5.1038,-3.063,0;-5.5969,-3.4759,0;-3.0406,-4.4051,0;-3.1534,-3.7719,0;-5.8806,-4.2571,0;-5.7707,-4.8896,0;-3.8151,-5.6004,0;-3.3247,-5.1861,0;-4.29,-2.9218,0;-6.5723,-5.7205,0;-6.0736,-6.5873,0;-6.7563,-6.4032,0;5.0358,-.0035,0;6.3349,-1.7534,0;-4.6339,-5.7507,0;
Duplicates	CHEMBL5198812_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198812_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198812_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198812_s0_p7.sdf