CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198621_p0 (2541546)

Formula C₂₆H₃₀N₄O₂

MW 430.55

InChIKey QERRLWXEWSSHST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.36648

PSA 80.46

MR 130.525

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.97705

PM7_Total_Energy_ev -4933.35745

PM7_Electronic_Energy_ev -44323.58364

PM7_Dipole_Debye 7.91002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev -1.05

PM7_COSMO_Area_square_ang 451.43

PM7_COSMO_Volue_cubic_ang 541.67

PM7_Electron_Affinity_ev 1.05

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 3.191071749438483

OPENEYE_Name 4-[6-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-3-pyridyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(nc2)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)O

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(nc1)CN1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O

InChI 1/C26H30N4O2/c27-15-19-6-8-20(9-7-19)21-10-11-22(28-16-21)17-29-18-24(31)14-26(29)12-13-30(25(26)32)23-4-2-1-3-5-23/h6-11,16,23-24,31H,1-5,12-14,17-18H2

InChI_3D 1S/C26H30N4O2/c27-15-19-6-8-20(9-7-19)21-10-11-22(28-16-21)17-29-18-24(31)14-26(29)12-13-30(25(26)32)23-4-2-1-3-5-23/h6-11,16,23-24,31H,1-5,12-14,17-18H2/t24-,26+/m1/s1

AuxInfo 1/0/N:14,15,16,17,18,2,3,4,5,6,7,19,21,20,1,8,26,22,9,10,11,12,23,24,13,25,27,28,30,29,32,31/E:(2,3)(4,5)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;s6d8s10;s7;;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s13s19s20;s12;t1;s8d12;s13s21s23;s22s25s26;d13;s24;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s32;/rC:3.5908,-8.6718,0;2.314,-7.5036,0;3.9691,-6.9831,0;2.0124,-6.5447,0;3.6675,-6.0242,0;1.4118,-4.6276,0;1.1076,-3.675,0;3.0662,-4.1046,0;3.2908,-7.7179,0;2.6876,-5.8001,0;2.3876,-4.8462,0;1.7862,-2.9334,0;2.1336,-.3137,0;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;1.482,-1.9808,0;3.8908,-9.6258,0;2.7689,-3.1444,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;1.9765,-7.8725,0;4.457,-7.0924,0;1.524,-6.4376,0;4.0066,-5.6568,0;1.0742,-4.9965,0;.6192,-3.5678,0;3.5541,-4.2139,0;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;1.0057,-2.1329,0;1.9583,-1.8287,0;-2.0281,1.232,0;

Duplicates CHEMBL5198621_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p0.sdf

Formula	C₂₆H₃₀N₄O₂
MW	430.55
InChIKey	QERRLWXEWSSHST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.36648
PSA	80.46
MR	130.525
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.97705
PM7_Total_Energy_ev	-4933.35745
PM7_Electronic_Energy_ev	-44323.58364
PM7_Dipole_Debye	7.91002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	-1.05
PM7_COSMO_Area_square_ang	451.43
PM7_COSMO_Volue_cubic_ang	541.67
PM7_Electron_Affinity_ev	1.05
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	3.191071749438483
OPENEYE_Name	4-[6-[[(1~{R},3~{R},5~{S})-7-cyclohexyl-3-hydroxy-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]methyl]-3-pyridyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(nc2)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)O
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(nc1)CN1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O
InChI	1/C26H30N4O2/c27-15-19-6-8-20(9-7-19)21-10-11-22(28-16-21)17-29-18-24(31)14-26(29)12-13-30(25(26)32)23-4-2-1-3-5-23/h6-11,16,23-24,31H,1-5,12-14,17-18H2
InChI_3D	1S/C26H30N4O2/c27-15-19-6-8-20(9-7-19)21-10-11-22(28-16-21)17-29-18-24(31)14-26(29)12-13-30(25(26)32)23-4-2-1-3-5-23/h6-11,16,23-24,31H,1-5,12-14,17-18H2/t24-,26+/m1/s1
AuxInfo	1/0/N:14,15,16,17,18,2,3,4,5,6,7,19,21,20,1,8,26,22,9,10,11,12,23,24,13,25,27,28,30,29,32,31/E:(2,3)(4,5)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s1s2d3;s4d5;s6d8s10;s7;;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s13s19s20;s12;t1;s8d12;s13s21s23;s22s25s26;d13;s24;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s32;/rC:3.5908,-8.6718,0;2.314,-7.5036,0;3.9691,-6.9831,0;2.0124,-6.5447,0;3.6675,-6.0242,0;1.4118,-4.6276,0;1.1076,-3.675,0;3.0662,-4.1046,0;3.2908,-7.7179,0;2.6876,-5.8001,0;2.3876,-4.8462,0;1.7862,-2.9334,0;2.1336,-.3137,0;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;1.482,-1.9808,0;3.8908,-9.6258,0;2.7689,-3.1444,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;1.9765,-7.8725,0;4.457,-7.0924,0;1.524,-6.4376,0;4.0066,-5.6568,0;1.0742,-4.9965,0;.6192,-3.5678,0;3.5541,-4.2139,0;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;1.0057,-2.1329,0;1.9583,-1.8287,0;-2.0281,1.232,0;
Duplicates	CHEMBL5198621_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198621_p0.sdf