CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192763_p0 (2535190)

Formula C₂₈H₃₆N₄O₃

MW 476.62

InChIKey SIOYJYFXUPBBKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.1966

PSA 76.98

MR 143.707

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.64619

PM7_Total_Energy_ev -5555.895

PM7_Electronic_Energy_ev -51860.32114

PM7_Dipole_Debye 8.09418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 498.02

PM7_COSMO_Volue_cubic_ang 591.71

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -4.8325

PM7_Electronigativity_ev 4.8325

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 2.862946702218953

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

SMILES c1cc(ccc1c2ccc(nc2)C(=O)N(C)C)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)O

Canonical_SMILES O[C@H]1CN([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

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/t24-,28+/m1/s1

AuxInfo 1/0/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)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.42,-4.6385,0;3.0728,-4.1107,0;2.0301,-6.5418,0;1.1142,-3.6809,0;2.767,-3.1531,0;2.3302,-7.4958,0;3.6838,-6.0165,0;2.3977,-4.8485,0;2.702,-5.8011,0;1.7862,-2.9334,0;3.3121,-7.7112,0;2.1336,-.3137,0;3.6121,-8.6651,0;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;5.2643,-8.1455,0;4.8882,-9.8362,0;1.482,-1.9808,0;3.9938,-6.9726,0;3.0832,0,0;.9496,-.3137,0;4.5882,-8.8823,0;1.8294,-1.2663,0;2.9359,-9.4019,0;-1.7362,.826,0;1.0841,-5.0088,0;3.5612,-4.2178,0;1.5417,-6.4347,0;.6254,-3.5759,0;3.1045,-2.7842,0;1.9927,-7.8647,0;4.0197,-5.6461,0;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;4.8959,-7.8074,0;5.6327,-8.4835,0;5.6024,-7.7771,0;4.4112,-9.9862,0;5.3652,-9.6862,0;5.0382,-10.3132,0;1.0057,-2.1329,0;1.9583,-1.8287,0;-2.0281,1.232,0;

Duplicates CHEMBL5192763_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p0.sdf

Formula	C₂₈H₃₆N₄O₃
MW	476.62
InChIKey	SIOYJYFXUPBBKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.1966
PSA	76.98
MR	143.707
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.64619
PM7_Total_Energy_ev	-5555.895
PM7_Electronic_Energy_ev	-51860.32114
PM7_Dipole_Debye	8.09418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	498.02
PM7_COSMO_Volue_cubic_ang	591.71
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-4.8325
PM7_Electronigativity_ev	4.8325
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	2.862946702218953
OPENEYE_Name	5-[4-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]methyl]phenyl]-~{N},~{N}-dimethyl-pyridine-2-carboxamide
SMILES	c1cc(ccc1c2ccc(nc2)C(=O)N(C)C)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)O
Canonical_SMILES	O[C@H]1CN([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
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/t24-,28+/m1/s1
AuxInfo	1/0/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)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.42,-4.6385,0;3.0728,-4.1107,0;2.0301,-6.5418,0;1.1142,-3.6809,0;2.767,-3.1531,0;2.3302,-7.4958,0;3.6838,-6.0165,0;2.3977,-4.8485,0;2.702,-5.8011,0;1.7862,-2.9334,0;3.3121,-7.7112,0;2.1336,-.3137,0;3.6121,-8.6651,0;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;5.2643,-8.1455,0;4.8882,-9.8362,0;1.482,-1.9808,0;3.9938,-6.9726,0;3.0832,0,0;.9496,-.3137,0;4.5882,-8.8823,0;1.8294,-1.2663,0;2.9359,-9.4019,0;-1.7362,.826,0;1.0841,-5.0088,0;3.5612,-4.2178,0;1.5417,-6.4347,0;.6254,-3.5759,0;3.1045,-2.7842,0;1.9927,-7.8647,0;4.0197,-5.6461,0;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;4.8959,-7.8074,0;5.6327,-8.4835,0;5.6024,-7.7771,0;4.4112,-9.9862,0;5.3652,-9.6862,0;5.0382,-10.3132,0;1.0057,-2.1329,0;1.9583,-1.8287,0;-2.0281,1.232,0;
Duplicates	CHEMBL5192763_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192763_p0.sdf