CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186530_p0 (2528383)

Formula C₃₂H₃₅N₇O₃

MW 565.67

InChIKey IGGBMGINFFHJOO-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.65

logP 4.74778

PSA 123.48

MR 166.375

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.87278

PM7_Total_Energy_ev -6590.8891

PM7_Electronic_Energy_ev -62529.42295

PM7_Dipole_Debye 4.78973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.847

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 587.91

PM7_COSMO_Volue_cubic_ang 679.69

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 7.847

PM7_Energy_Gap_ev 6.592

PM7_Global_Hardness_ev 3.296

PM7_Global_Softness_ev 0.30339805825242716

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -0.824

PM7_Electrophilicity_ev 3.1419297633495145

OPENEYE_Name ~{N}-(cyanomethyl)-4-[2-[4-[4-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-piperidyl]anilino]pyrimidin-4-yl]benzamide

SMILES C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)N5CCC6(CCC(=O)O6)CC5

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)N1CC[C@]2(CC1)CCC(=O)O2

InChI 1/C32H35N7O3/c33-16-18-34-30(41)24-3-1-23(2-4-24)28-10-17-35-31(37-28)36-25-5-7-26(8-6-25)38-19-11-27(12-20-38)39-21-14-32(15-22-39)13-9-29(40)42-32/h1-8,10,17,27H,9,11-15,18-22H2,(H,34,41)(H,35,36,37)/f/h34,36H

InChI_3D 1S/C32H35N7O3/c33-16-18-34-30(41)24-3-1-23(2-4-24)28-10-17-35-31(37-28)36-25-5-7-26(8-6-25)38-19-11-27(12-20-38)39-21-14-32(15-22-39)13-9-29(40)42-32/h1-8,10,17,27H,9,11-15,18-22H2,(H,34,41)(H,35,36,37)

AuxInfo 1/1/N:2,3,4,5,8,9,6,7,20,10,22,23,21,24,25,1,11,32,26,27,28,29,12,13,15,14,30,16,18,19,17,31,33,39,34,38,35,36,37,40,41,42/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(19,20)(21,22)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;;s13;s18;s20;;;;;s22;s23;s24;s25;s22s23;s21s24s25;s1;t1;s11d17;d16s17;s14s26s27;s28s29s30;s15s17;s19s32;d18;d19;s18s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s32;s38;s39;/rC:-8.6616,-4.3858,0;-7.8156,.5552,0;-9.5258,.8475,0;-7.9849,-.4357,0;-9.6951,-.1434,0;-4.9986,1.5802,0;-3.8865,2.9119,0;-5.7701,2.2245,0;-4.658,3.5562,0;-9.1895,2.814,0;-9.0202,3.8048,0;-8.5869,1.1917,0;-8.9255,-.79,0;-4.0607,1.9271,0;-5.6038,3.2158,0;-8.4184,2.1774,0;-7.3102,3.5125,0;3.575,-.5016,0;-9.094,-1.7757,0;3.57,.5074,0;2.6088,.8144,0;-2.6879,-.3494,0;-1.5758,.9823,0;1.5163,-.869,0;1.5163,.8746,0;-3.4595,.2949,0;-2.3474,1.6266,0;.5073,-.869,0;.5073,.8746,0;-1.75,-.0024,0;2.0197,-.0049,0;-8.4931,-3.4001,0;-8.83,-5.3715,0;-8.0797,4.1589,0;-7.4795,2.5218,0;-3.2931,1.2862,0;;-6.3713,3.8567,0;-8.3246,-2.4144,0;4.3869,-1.0853,0;-10.0319,-2.1226,0;2.617,-.8182,0;-7.3469,.7293,0;-9.91,1.1674,0;-7.5993,-.7539,0;-10.1646,-.3155,0;-5.0835,1.0874,0;-3.4168,3.0833,0;-6.2391,2.051,0;-4.5709,4.0486,0;-9.6583,2.6399,0;-9.4058,4.123,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;-2.436,-.7814,0;-3.0699,-.6721,0;-1.3264,1.4157,0;-1.1059,.8115,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;-3.7076,-.1392,0;-3.9304,.4629,0;-2.5967,2.06,0;-1.9645,1.9482,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-1.6615,-.4946,0;-8.9859,-3.3159,0;-8.0002,-3.4844,0;-6.2857,4.3493,0;-7.8557,-2.2409,0;

Duplicates CHEMBL5186530_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p0.sdf

Formula	C₃₂H₃₅N₇O₃
MW	565.67
InChIKey	IGGBMGINFFHJOO-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.65
logP	4.74778
PSA	123.48
MR	166.375
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.87278
PM7_Total_Energy_ev	-6590.8891
PM7_Electronic_Energy_ev	-62529.42295
PM7_Dipole_Debye	4.78973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.847
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	587.91
PM7_COSMO_Volue_cubic_ang	679.69
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	7.847
PM7_Energy_Gap_ev	6.592
PM7_Global_Hardness_ev	3.296
PM7_Global_Softness_ev	0.30339805825242716
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-0.824
PM7_Electrophilicity_ev	3.1419297633495145
OPENEYE_Name	~{N}-(cyanomethyl)-4-[2-[4-[4-(2-oxo-1-oxa-8-azaspiro[4.5]decan-8-yl)-1-piperidyl]anilino]pyrimidin-4-yl]benzamide
SMILES	C(#N)CNC(=O)c1ccc(cc1)c2ccnc(n2)Nc3ccc(cc3)N4CCC(CC4)N5CCC6(CCC(=O)O6)CC5
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)N1CC[C@]2(CC1)CCC(=O)O2
InChI	1/C32H35N7O3/c33-16-18-34-30(41)24-3-1-23(2-4-24)28-10-17-35-31(37-28)36-25-5-7-26(8-6-25)38-19-11-27(12-20-38)39-21-14-32(15-22-39)13-9-29(40)42-32/h1-8,10,17,27H,9,11-15,18-22H2,(H,34,41)(H,35,36,37)/f/h34,36H
InChI_3D	1S/C32H35N7O3/c33-16-18-34-30(41)24-3-1-23(2-4-24)28-10-17-35-31(37-28)36-25-5-7-26(8-6-25)38-19-11-27(12-20-38)39-21-14-32(15-22-39)13-9-29(40)42-32/h1-8,10,17,27H,9,11-15,18-22H2,(H,34,41)(H,35,36,37)
AuxInfo	1/1/N:2,3,4,5,8,9,6,7,20,10,22,23,21,24,25,1,11,32,26,27,28,29,12,13,15,14,30,16,18,19,17,31,33,39,34,38,35,36,37,40,41,42/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(19,20)(21,22)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;;d10;s2d3;s4d5;s6d7;s8d9;s10s12;;;s13;s18;s20;;;;;s22;s23;s24;s25;s22s23;s21s24s25;s1;t1;s11d17;d16s17;s14s26s27;s28s29s30;s15s17;s19s32;d18;d19;s18s31;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s32;s32;s38;s39;/rC:-8.6616,-4.3858,0;-7.8156,.5552,0;-9.5258,.8475,0;-7.9849,-.4357,0;-9.6951,-.1434,0;-4.9986,1.5802,0;-3.8865,2.9119,0;-5.7701,2.2245,0;-4.658,3.5562,0;-9.1895,2.814,0;-9.0202,3.8048,0;-8.5869,1.1917,0;-8.9255,-.79,0;-4.0607,1.9271,0;-5.6038,3.2158,0;-8.4184,2.1774,0;-7.3102,3.5125,0;3.575,-.5016,0;-9.094,-1.7757,0;3.57,.5074,0;2.6088,.8144,0;-2.6879,-.3494,0;-1.5758,.9823,0;1.5163,-.869,0;1.5163,.8746,0;-3.4595,.2949,0;-2.3474,1.6266,0;.5073,-.869,0;.5073,.8746,0;-1.75,-.0024,0;2.0197,-.0049,0;-8.4931,-3.4001,0;-8.83,-5.3715,0;-8.0797,4.1589,0;-7.4795,2.5218,0;-3.2931,1.2862,0;;-6.3713,3.8567,0;-8.3246,-2.4144,0;4.3869,-1.0853,0;-10.0319,-2.1226,0;2.617,-.8182,0;-7.3469,.7293,0;-9.91,1.1674,0;-7.5993,-.7539,0;-10.1646,-.3155,0;-5.0835,1.0874,0;-3.4168,3.0833,0;-6.2391,2.051,0;-4.5709,4.0486,0;-9.6583,2.6399,0;-9.4058,4.123,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;-2.436,-.7814,0;-3.0699,-.6721,0;-1.3264,1.4157,0;-1.1059,.8115,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;-3.7076,-.1392,0;-3.9304,.4629,0;-2.5967,2.06,0;-1.9645,1.9482,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-1.6615,-.4946,0;-8.9859,-3.3159,0;-8.0002,-3.4844,0;-6.2857,4.3493,0;-7.8557,-2.2409,0;
Duplicates	CHEMBL5186530_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p0.sdf