CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186530_p7 (2528384)

Formula C₃₂H₃₆N₇O₃

MW 566.68

InChIKey IGGBMGINFFHJOO-XWNWKONQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.65

logP 4.96198

PSA 124.68

MR 167.338

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.39933

PM7_Total_Energy_ev -6598.24122

PM7_Electronic_Energy_ev -63160.82083

PM7_Dipole_Debye 28.13771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev -3.677

PM7_COSMO_Area_square_ang 588.86

PM7_COSMO_Volue_cubic_ang 682.35

PM7_Electron_Affinity_ev 3.677

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 6.383

PM7_Global_Hardness_ev 3.1915

PM7_Global_Softness_ev 0.31333228889237036

PM7_Chemical_Potential_ev -6.8685

PM7_Electronigativity_ev 6.8685

PM7_Back_Donation_Energy_ev -0.797875

PM7_Electrophilicity_ev 7.390927816073947

OPENEYE_Name ~{N}-(cyanomethyl)-4-[2-[4-[4-(2-oxo-1-oxa-8-azoniaspiro[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)[NH+]5CCC6(CCC(=O)O6)CC5

Canonical_SMILES N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)[N@@H+]1CC[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)/p+1/fC32H36N7O3/h34,36,39H/q+1

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)/p+1

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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-3.8058,-8.9316,0;-6.3387,-4.6057,0;-7.8357,-5.4828,0;-5.8305,-5.473,0;-7.3275,-6.3501,0;-4.8426,-2.008,0;-4.8486,-.2731,0;-5.8478,-2.0116,0;-5.8538,-.2766,0;-8.8442,-3.7613,0;-9.3523,-2.8941,0;-7.3387,-4.615,0;-6.3224,-6.3496,0;-4.3481,-1.1388,0;-6.3585,-1.1458,0;-7.8442,-3.7522,0;-7.8555,-2.0171,0;3.575,-.5016,0;-5.8169,-7.2124,0;3.57,.5074,0;2.6088,.8144,0;-1.8322,-1.9975,0;-1.8383,-.2625,0;1.5163,-.869,0;1.5163,.8746,0;-2.8374,-2.001,0;-2.8435,-.266,0;.5073,-.869,0;.5073,.8746,0;-1.3377,-1.1283,0;2.0197,-.0049,0;-4.3114,-8.0688,0;-3.3003,-9.7944,0;-8.8604,-2.0177,0;-7.3474,-2.8843,0;-3.3481,-1.1353,0;;-7.3585,-1.1493,0;-4.8169,-7.206,0;4.3869,-1.0853,0;-6.3113,-8.0816,0;2.617,-.8182,0;-6.0921,-4.1707,0;-8.3357,-5.4852,0;-5.3306,-5.4683,0;-7.576,-6.7839,0;-4.5904,-2.4398,0;-4.5995,.1605,0;-6.095,-2.4462,0;-6.1041,.1563,0;-9.0908,-4.1962,0;-9.8522,-2.8987,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;-1.3614,-2.166,0;-1.9168,-2.4903,0;-1.9263,.2297,0;-1.3687,-.0908,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;-2.7479,-2.4929,0;-3.3059,-2.1755,0;-3.3132,-.0948,0;-2.7574,.2265,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-.9533,-1.4479,0;-4.7428,-8.3216,0;-3.8799,-7.816,0;-7.61,-.7172,0;-4.5696,-6.7714,0;-.3831,.3213,0;

Duplicates CHEMBL5186530_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p7.sdf

Formula	C₃₂H₃₆N₇O₃
MW	566.68
InChIKey	IGGBMGINFFHJOO-XWNWKONQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.65
logP	4.96198
PSA	124.68
MR	167.338
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.39933
PM7_Total_Energy_ev	-6598.24122
PM7_Electronic_Energy_ev	-63160.82083
PM7_Dipole_Debye	28.13771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	-3.677
PM7_COSMO_Area_square_ang	588.86
PM7_COSMO_Volue_cubic_ang	682.35
PM7_Electron_Affinity_ev	3.677
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	6.383
PM7_Global_Hardness_ev	3.1915
PM7_Global_Softness_ev	0.31333228889237036
PM7_Chemical_Potential_ev	-6.8685
PM7_Electronigativity_ev	6.8685
PM7_Back_Donation_Energy_ev	-0.797875
PM7_Electrophilicity_ev	7.390927816073947
OPENEYE_Name	~{N}-(cyanomethyl)-4-[2-[4-[4-(2-oxo-1-oxa-8-azoniaspiro[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)[NH+]5CCC6(CCC(=O)O6)CC5
Canonical_SMILES	N#CCNC(=O)c1ccc(cc1)c1ccnc(n1)Nc1ccc(cc1)N1CCC(CC1)[N@@H+]1CC[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)/p+1/fC32H36N7O3/h34,36,39H/q+1
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)/p+1
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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:-3.8058,-8.9316,0;-6.3387,-4.6057,0;-7.8357,-5.4828,0;-5.8305,-5.473,0;-7.3275,-6.3501,0;-4.8426,-2.008,0;-4.8486,-.2731,0;-5.8478,-2.0116,0;-5.8538,-.2766,0;-8.8442,-3.7613,0;-9.3523,-2.8941,0;-7.3387,-4.615,0;-6.3224,-6.3496,0;-4.3481,-1.1388,0;-6.3585,-1.1458,0;-7.8442,-3.7522,0;-7.8555,-2.0171,0;3.575,-.5016,0;-5.8169,-7.2124,0;3.57,.5074,0;2.6088,.8144,0;-1.8322,-1.9975,0;-1.8383,-.2625,0;1.5163,-.869,0;1.5163,.8746,0;-2.8374,-2.001,0;-2.8435,-.266,0;.5073,-.869,0;.5073,.8746,0;-1.3377,-1.1283,0;2.0197,-.0049,0;-4.3114,-8.0688,0;-3.3003,-9.7944,0;-8.8604,-2.0177,0;-7.3474,-2.8843,0;-3.3481,-1.1353,0;;-7.3585,-1.1493,0;-4.8169,-7.206,0;4.3869,-1.0853,0;-6.3113,-8.0816,0;2.617,-.8182,0;-6.0921,-4.1707,0;-8.3357,-5.4852,0;-5.3306,-5.4683,0;-7.576,-6.7839,0;-4.5904,-2.4398,0;-4.5995,.1605,0;-6.095,-2.4462,0;-6.1041,.1563,0;-9.0908,-4.1962,0;-9.8522,-2.8987,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;-1.3614,-2.166,0;-1.9168,-2.4903,0;-1.9263,.2297,0;-1.3687,-.0908,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;-2.7479,-2.4929,0;-3.3059,-2.1755,0;-3.3132,-.0948,0;-2.7574,.2265,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;-.9533,-1.4479,0;-4.7428,-8.3216,0;-3.8799,-7.816,0;-7.61,-.7172,0;-4.5696,-6.7714,0;-.3831,.3213,0;
Duplicates	CHEMBL5186530_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186530_p7.sdf