CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195312_p0 (2538010)

Formula C₂₆H₃₀N₄O₂

MW 430.55

InChIKey HBMLYAQPMHOADJ-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 3.06

logP 3.36648

PSA 80.46

MR 130.525

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.73989

PM7_Total_Energy_ev -4933.25246

PM7_Electronic_Energy_ev -44497.58367

PM7_Dipole_Debye 9.07397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 452.09

PM7_COSMO_Volue_cubic_ang 540.16

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 3.2127306815302763

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]pyridine-3-carbonitrile

SMILES C(#N)c1cc(cnc1)c2ccc(cc2)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)O

Canonical_SMILES N#Cc1cncc(c1)c1ccc(cc1)CN1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O

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

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

AuxInfo 1/0/N:14,15,16,17,18,4,5,2,3,19,21,6,20,1,7,8,26,22,12,9,10,11,23,24,13,25,27,28,30,29,32,31/E:(2,3)(4,5)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1d6s7;s2d3;s6d8s10;s4d5;;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s13s19s20;s12;t1;d7s8;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:4.9648,-7.1767,0;1.42,-4.6385,0;3.0728,-4.1107,0;1.1142,-3.6809,0;2.767,-3.1531,0;3.6788,-6.0154,0;3.3118,-7.7112,0;2.0267,-6.5457,0;3.9871,-6.9667,0;2.3977,-4.8485,0;2.702,-5.8011,0;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;5.9425,-7.3867,0;2.3282,-7.5045,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;1.0841,-5.0088,0;3.5612,-4.2178,0;.6254,-3.5759,0;3.1045,-2.7842,0;4.0147,-5.645,0;3.466,-8.1869,0;1.5383,-6.4385,0;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 CHEMBL5195312_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p0.sdf

Formula	C₂₆H₃₀N₄O₂
MW	430.55
InChIKey	HBMLYAQPMHOADJ-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	3.06
logP	3.36648
PSA	80.46
MR	130.525
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.73989
PM7_Total_Energy_ev	-4933.25246
PM7_Electronic_Energy_ev	-44497.58367
PM7_Dipole_Debye	9.07397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	452.09
PM7_COSMO_Volue_cubic_ang	540.16
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	3.2127306815302763
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]pyridine-3-carbonitrile
SMILES	C(#N)c1cc(cnc1)c2ccc(cc2)CN3CC(CC34C(=O)N(CC4)C5CCCCC5)O
Canonical_SMILES	N#Cc1cncc(c1)c1ccc(cc1)CN1C[C@@H](C[C@@]21CCN(C2=O)C1CCCCC1)O
InChI	1/C26H30N4O2/c27-14-20-12-22(16-28-15-20)21-8-6-19(7-9-21)17-29-18-24(31)13-26(29)10-11-30(25(26)32)23-4-2-1-3-5-23/h6-9,12,15-16,23-24,31H,1-5,10-11,13,17-18H2
InChI_3D	1S/C26H30N4O2/c27-14-20-12-22(16-28-15-20)21-8-6-19(7-9-21)17-29-18-24(31)13-26(29)10-11-30(25(26)32)23-4-2-1-3-5-23/h6-9,12,15-16,23-24,31H,1-5,10-11,13,17-18H2/t24-,26+/m1/s1
AuxInfo	1/0/N:14,15,16,17,18,4,5,2,3,19,21,6,20,1,7,8,26,22,12,9,10,11,23,24,13,25,27,28,30,29,32,31/E:(2,3)(4,5)(6,7)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1d6s7;s2d3;s6d8s10;s4d5;;;s14;s14;s15;s16;;;s19;;s17s18;s20s22;s13s19s20;s12;t1;d7s8;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:4.9648,-7.1767,0;1.42,-4.6385,0;3.0728,-4.1107,0;1.1142,-3.6809,0;2.767,-3.1531,0;3.6788,-6.0154,0;3.3118,-7.7112,0;2.0267,-6.5457,0;3.9871,-6.9667,0;2.3977,-4.8485,0;2.702,-5.8011,0;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;5.9425,-7.3867,0;2.3282,-7.5045,0;3.0832,0,0;.9496,-.3137,0;1.8294,-1.2663,0;-1.7362,.826,0;1.0841,-5.0088,0;3.5612,-4.2178,0;.6254,-3.5759,0;3.1045,-2.7842,0;4.0147,-5.645,0;3.466,-8.1869,0;1.5383,-6.4385,0;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	CHEMBL5195312_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195312_p0.sdf