CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192763_p7 (2535191)

Formula C₂₈H₃₇N₄O₃

MW 477.63

InChIKey SIOYJYFXUPBBKL-AUGMXMOJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.4108

PSA 78.18

MR 144.67

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.33497

PM7_Total_Energy_ev -5563.21072

PM7_Electronic_Energy_ev -52277.40471

PM7_Dipole_Debye 16.34589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.501

PM7_LUMO_Energy_ev -3.927

PM7_COSMO_Area_square_ang 501.31

PM7_COSMO_Volue_cubic_ang 594.38

PM7_Electron_Affinity_ev 3.927

PM7_Ionization_Energy_ev 10.501

PM7_Energy_Gap_ev 6.574

PM7_Global_Hardness_ev 3.287

PM7_Global_Softness_ev 0.304228780042592

PM7_Chemical_Potential_ev -7.214

PM7_Electronigativity_ev 7.214

PM7_Back_Donation_Energy_ev -0.82175

PM7_Electrophilicity_ev 7.916306054152723

OPENEYE_Name 5-[4-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-7-aza-1-azoniaspiro[4.4]nonan-1-yl]methyl]phenyl]-~{N},~{N}-dimethyl-pyridine-2-carboxamide

SMILES c1cc(ccc1c2ccc(nc2)C(=O)N(C)C)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O

Canonical_SMILES O[C@H]1C[N@H+]([C@]2(C1)CCN(C2=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(nc1)C(=O)N(C)C

InChI 1/C28H36N4O3/c1-30(2)26(34)25-13-12-22(17-29-25)21-10-8-20(9-11-21)18-31-19-24(33)16-28(31)14-15-32(27(28)35)23-6-4-3-5-7-23/h8-13,17,23-24,33H,3-7,14-16,18-19H2,1-2H3/p+1/fC28H37N4O3/h31H/q+1

InChI_3D 1S/C28H36N4O3/c1-30(2)26(34)25-13-12-22(17-29-25)21-10-8-20(9-11-21)18-31-19-24(33)16-28(31)14-15-32(27(28)35)23-6-4-3-5-7-23/h8-13,17,23-24,33H,3-7,14-16,18-19H2,1-2H3/p+1/t24-,28+/m1/s1

AuxInfo 1/1/N:26,27,14,15,16,17,18,4,5,1,2,3,6,19,21,20,7,28,22,10,8,9,23,24,11,13,12,25,29,32,31,30,35,34,33/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;;s10;s7d11;s12s21s23;s22s25s28;s13s26s27;d12;d13;s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s35;s31;/rC:.4441,-2.9286,0;1.9422,-3.8038,0;-.5623,-4.6556,0;.9511,-2.0607,0;2.4492,-2.9358,0;-1.0704,-5.5169,0;.9347,-5.5331,0;.9422,-3.7958,0;.4378,-4.6593,0;1.9562,-2.0599,0;-.5735,-6.3907,0;2.1336,-.3137,0;-1.0817,-7.2519,0;6.5086,-.8674,0;5.946,-.0406,0;6.0791,-1.7705,0;4.9438,-.1177,0;5.0768,-1.8476,0;2.1254,1.3043,0;.9578,1.3043,0;3.0781,1.0001,0;;4.5041,-1.0216,0;.0051,1.0001,0;1.5416,.4923,0;.41,-8.1322,0;-1.0982,-8.9839,0;2.4607,-1.1964,0;.4315,-6.4032,0;3.0832,0,0;.9496,-.3137,0;-.59,-8.1227,0;1.8294,-1.2663,0;-2.0817,-7.2424,0;-1.7362,.826,0;-.0559,-2.9268,0;2.1893,-4.2384,0;-.8094,-4.221,0;.702,-1.6271,0;2.9492,-2.9399,0;-1.5704,-5.5129,0;1.4347,-5.5349,0;6.9154,-1.158,0;6.8662,-.5179,0;6.4017,.1651,0;5.8221,.4438,0;6.0308,-2.2681,0;6.5609,-1.904,0;4.9935,.3798,0;4.4627,.0187,0;4.6223,-2.0559,0;5.2021,-2.3316,0;1.6911,1.5521,0;2.3265,1.7621,0;.7567,1.7621,0;1.3921,1.5521,0;3.1796,1.4897,0;3.5756,.9504,0;-.1064,-.4886,0;-.497,.0548,0;4.1475,-1.3721,0;-.0964,1.4897,0;.4147,-7.6322,0;.4052,-8.6321,0;.9099,-8.1369,0;-1.5288,-8.7298,0;-.6676,-9.238,0;-1.3523,-9.4145,0;2.8924,-1.4486,0;2.7129,-.7647,0;-2.0281,1.232,0;.7439,-.7694,0;

Duplicates CHEMBL5192763_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p7.sdf

Formula	C₂₈H₃₇N₄O₃
MW	477.63
InChIKey	SIOYJYFXUPBBKL-AUGMXMOJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.4108
PSA	78.18
MR	144.67
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.33497
PM7_Total_Energy_ev	-5563.21072
PM7_Electronic_Energy_ev	-52277.40471
PM7_Dipole_Debye	16.34589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.501
PM7_LUMO_Energy_ev	-3.927
PM7_COSMO_Area_square_ang	501.31
PM7_COSMO_Volue_cubic_ang	594.38
PM7_Electron_Affinity_ev	3.927
PM7_Ionization_Energy_ev	10.501
PM7_Energy_Gap_ev	6.574
PM7_Global_Hardness_ev	3.287
PM7_Global_Softness_ev	0.304228780042592
PM7_Chemical_Potential_ev	-7.214
PM7_Electronigativity_ev	7.214
PM7_Back_Donation_Energy_ev	-0.82175
PM7_Electrophilicity_ev	7.916306054152723
OPENEYE_Name	5-[4-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-7-aza-1-azoniaspiro[4.4]nonan-1-yl]methyl]phenyl]-~{N},~{N}-dimethyl-pyridine-2-carboxamide
SMILES	c1cc(ccc1c2ccc(nc2)C(=O)N(C)C)C[NH+]3CC(CC34C(=O)N(CC4)C5CCCCC5)O
Canonical_SMILES	O[C@H]1C[N@H+]([C@]2(C1)CCN(C2=O)C1CCCCC1)Cc1ccc(cc1)c1ccc(nc1)C(=O)N(C)C
InChI	1/C28H36N4O3/c1-30(2)26(34)25-13-12-22(17-29-25)21-10-8-20(9-11-21)18-31-19-24(33)16-28(31)14-15-32(27(28)35)23-6-4-3-5-7-23/h8-13,17,23-24,33H,3-7,14-16,18-19H2,1-2H3/p+1/fC28H37N4O3/h31H/q+1
InChI_3D	1S/C28H36N4O3/c1-30(2)26(34)25-13-12-22(17-29-25)21-10-8-20(9-11-21)18-31-19-24(33)16-28(31)14-15-32(27(28)35)23-6-4-3-5-7-23/h8-13,17,23-24,33H,3-7,14-16,18-19H2,1-2H3/p+1/t24-,28+/m1/s1
AuxInfo	1/1/N:26,27,14,15,16,17,18,4,5,1,2,3,6,19,21,20,7,28,22,10,8,9,23,24,11,13,12,25,29,32,31,30,35,34,33/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;;s11;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s12s19s20;;;s10;s7d11;s12s21s23;s22s25s28;s13s26s27;d12;d13;s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s35;s31;/rC:.4441,-2.9286,0;1.9422,-3.8038,0;-.5623,-4.6556,0;.9511,-2.0607,0;2.4492,-2.9358,0;-1.0704,-5.5169,0;.9347,-5.5331,0;.9422,-3.7958,0;.4378,-4.6593,0;1.9562,-2.0599,0;-.5735,-6.3907,0;2.1336,-.3137,0;-1.0817,-7.2519,0;6.5086,-.8674,0;5.946,-.0406,0;6.0791,-1.7705,0;4.9438,-.1177,0;5.0768,-1.8476,0;2.1254,1.3043,0;.9578,1.3043,0;3.0781,1.0001,0;;4.5041,-1.0216,0;.0051,1.0001,0;1.5416,.4923,0;.41,-8.1322,0;-1.0982,-8.9839,0;2.4607,-1.1964,0;.4315,-6.4032,0;3.0832,0,0;.9496,-.3137,0;-.59,-8.1227,0;1.8294,-1.2663,0;-2.0817,-7.2424,0;-1.7362,.826,0;-.0559,-2.9268,0;2.1893,-4.2384,0;-.8094,-4.221,0;.702,-1.6271,0;2.9492,-2.9399,0;-1.5704,-5.5129,0;1.4347,-5.5349,0;6.9154,-1.158,0;6.8662,-.5179,0;6.4017,.1651,0;5.8221,.4438,0;6.0308,-2.2681,0;6.5609,-1.904,0;4.9935,.3798,0;4.4627,.0187,0;4.6223,-2.0559,0;5.2021,-2.3316,0;1.6911,1.5521,0;2.3265,1.7621,0;.7567,1.7621,0;1.3921,1.5521,0;3.1796,1.4897,0;3.5756,.9504,0;-.1064,-.4886,0;-.497,.0548,0;4.1475,-1.3721,0;-.0964,1.4897,0;.4147,-7.6322,0;.4052,-8.6321,0;.9099,-8.1369,0;-1.5288,-8.7298,0;-.6676,-9.238,0;-1.3523,-9.4145,0;2.8924,-1.4486,0;2.7129,-.7647,0;-2.0281,1.232,0;.7439,-.7694,0;
Duplicates	CHEMBL5192763_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p7.sdf