CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192401 (2534776)

Formula C₂₄H₃₀N₄O₃

MW 422.53

InChIKey FJSMQHOHOSRRTF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.936

PSA 77.75

MR 121.462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.91046

PM7_Total_Energy_ev -4982.47505

PM7_Electronic_Energy_ev -45564.7051

PM7_Dipole_Debye 8.99352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.983

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 427.05

PM7_COSMO_Volue_cubic_ang 527.68

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 7.983

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 2.500952413232104

OPENEYE_Name ethyl 4-[4-[3-(cyclohexylamino)imidazo[1,2-a]pyrimidin-2-yl]phenoxy]butanoate

SMILES c1cc(ccc1c2c(n3c(n2)nccc3)NC4CCCCC4)OCCCC(=O)OCC

Canonical_SMILES CCOC(=O)CCCOc1ccc(cc1)c1nc2n(c1NC1CCCCC1)cccn2

InChI 1/C24H30N4O3/c1-2-30-21(29)10-6-17-31-20-13-11-18(12-14-20)22-23(26-19-8-4-3-5-9-19)28-16-7-15-25-24(28)27-22/h7,11-16,19,26H,2-6,8-10,17H2,1H3

InChI_3D 1S/C24H30N4O3/c1-2-30-21(29)10-6-17-31-20-13-11-18(12-14-20)22-23(26-19-8-4-3-5-9-19)28-16-7-15-25-24(28)27-22/h7,11-16,19,26H,2-6,8-10,17H2,1H3

AuxInfo 1/0/N:20,23,14,15,16,22,10,17,18,21,1,2,3,4,12,11,24,5,19,6,13,7,8,9,26,28,25,27,29,31,30/E:(4,5)(8,9)(11,12)(13,14)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;;s14;s14;s15;s16;s17s18;;s13;s21;s20;s22;s7d9;s9d12;s8s9s11;s8s19;d13;s6s24;s13s23;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;9.296,2.9609,0;1.7658,4.5719,0;2.6492,4.1032,0;.9151,4.0461,0;2.6822,3.0986,0;.9482,3.0415,0;1.8319,2.5626,0;6.7959,3.8267,0;8.796,2.0948,0;8.2961,1.2287,0;7.7959,3.8268,0;7.7961,.3627,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;10.296,2.9609,0;7.2962,-.5034,0;8.7959,3.8269,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.4323,4.9445,0;2.074,4.9656,0;2.8037,4.5787,0;3.1442,4.0331,0;.4257,3.9436,0;.7296,4.5105,0;3.1713,3.2025,0;2.8704,2.6353,0;.7909,2.5669,0;.4533,3.113,0;1.5225,2.1698,0;6.7959,4.3267,0;6.796,3.3267,0;6.2959,3.8267,0;9.2291,1.8448,0;8.363,2.3448,0;8.7291,.9788,0;7.8631,1.4787,0;7.796,3.3268,0;7.7959,4.3268,0;8.2292,.1127,0;7.3631,.6127,0;3.4919,1.366,0;

Duplicates CHEMBL5192401

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192401.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192401.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192401.sdf

Formula	C₂₄H₃₀N₄O₃
MW	422.53
InChIKey	FJSMQHOHOSRRTF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.936
PSA	77.75
MR	121.462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.91046
PM7_Total_Energy_ev	-4982.47505
PM7_Electronic_Energy_ev	-45564.7051
PM7_Dipole_Debye	8.99352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.983
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	427.05
PM7_COSMO_Volue_cubic_ang	527.68
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	7.983
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	2.500952413232104
OPENEYE_Name	ethyl 4-[4-[3-(cyclohexylamino)imidazo[1,2-a]pyrimidin-2-yl]phenoxy]butanoate
SMILES	c1cc(ccc1c2c(n3c(n2)nccc3)NC4CCCCC4)OCCCC(=O)OCC
Canonical_SMILES	CCOC(=O)CCCOc1ccc(cc1)c1nc2n(c1NC1CCCCC1)cccn2
InChI	1/C24H30N4O3/c1-2-30-21(29)10-6-17-31-20-13-11-18(12-14-20)22-23(26-19-8-4-3-5-9-19)28-16-7-15-25-24(28)27-22/h7,11-16,19,26H,2-6,8-10,17H2,1H3
InChI_3D	1S/C24H30N4O3/c1-2-30-21(29)10-6-17-31-20-13-11-18(12-14-20)22-23(26-19-8-4-3-5-9-19)28-16-7-15-25-24(28)27-22/h7,11-16,19,26H,2-6,8-10,17H2,1H3
AuxInfo	1/0/N:20,23,14,15,16,22,10,17,18,21,1,2,3,4,12,11,24,5,19,6,13,7,8,9,26,28,25,27,29,31,30/E:(4,5)(8,9)(11,12)(13,14)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s10;;;s14;s14;s15;s16;s17s18;;s13;s21;s20;s22;s7d9;s9d12;s8s9s11;s8s19;d13;s6s24;s13s23;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;9.296,2.9609,0;1.7658,4.5719,0;2.6492,4.1032,0;.9151,4.0461,0;2.6822,3.0986,0;.9482,3.0415,0;1.8319,2.5626,0;6.7959,3.8267,0;8.796,2.0948,0;8.2961,1.2287,0;7.7959,3.8268,0;7.7961,.3627,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.0028,1.262,0;10.296,2.9609,0;7.2962,-.5034,0;8.7959,3.8269,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;1.4323,4.9445,0;2.074,4.9656,0;2.8037,4.5787,0;3.1442,4.0331,0;.4257,3.9436,0;.7296,4.5105,0;3.1713,3.2025,0;2.8704,2.6353,0;.7909,2.5669,0;.4533,3.113,0;1.5225,2.1698,0;6.7959,4.3267,0;6.796,3.3267,0;6.2959,3.8267,0;9.2291,1.8448,0;8.363,2.3448,0;8.7291,.9788,0;7.8631,1.4787,0;7.796,3.3268,0;7.7959,4.3268,0;8.2292,.1127,0;7.3631,.6127,0;3.4919,1.366,0;
Duplicates	CHEMBL5192401
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192401.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192401.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192401.sdf