CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191037 (2533311)

Formula C₂₄H₂₁N₃O₂

MW 383.45

InChIKey DIGDCVZXSUCTOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.8103

PSA 57.01

MR 113.059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.05088

PM7_Total_Energy_ev -4379.3486

PM7_Electronic_Energy_ev -35164.70883

PM7_Dipole_Debye 4.86045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.784

PM7_LUMO_Energy_ev -1.667

PM7_COSMO_Area_square_ang 405.94

PM7_COSMO_Volue_cubic_ang 454.72

PM7_Electron_Affinity_ev 1.667

PM7_Ionization_Energy_ev 8.784

PM7_Energy_Gap_ev 7.117

PM7_Global_Hardness_ev 3.5585

PM7_Global_Softness_ev 0.2810172825628776

PM7_Chemical_Potential_ev -5.2255

PM7_Electronigativity_ev 5.2255

PM7_Back_Donation_Energy_ev -0.889625

PM7_Electrophilicity_ev 3.8367079176619363

OPENEYE_Name 12-[4-(4-methylimidazol-1-yl)butoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

SMILES c1ccc2c(c1)-c3c4c(ccn3)c(ccc4C2=O)OCCCCn5cc(nc5)C

Canonical_SMILES Cc1ncn(c1)CCCCOc1ccc2c3c1ccnc3c1c(C2=O)cccc1

InChI 1/C24H21N3O2/c1-16-14-27(15-26-16)12-4-5-13-29-21-9-8-20-22-19(21)10-11-25-23(22)17-6-2-3-7-18(17)24(20)28/h2-3,6-11,14-15H,4-5,12-13H2,1H3

InChI_3D 1S/C24H21N3O2/c1-16-14-27(15-26-16)12-4-5-13-29-21-9-8-20-22-19(21)10-11-25-23(22)17-6-2-3-7-18(17)24(20)28/h2-3,6-11,14-15H,4-5,12-13H2,1H3

AuxInfo 1/0/N:20,1,2,21,22,3,4,5,6,7,8,23,24,9,10,18,13,15,11,14,16,12,17,19,25,26,27,28,29/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s7;s11;d3;s5d12;d4s13;s6d11;s12s13;d9;s14s15;s18;;s21;s21;s22;s8d17;d10s18;s9s10s23;d19;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;5.2552,.0208,0;4.3484,2.5419,0;3.473,3.0368,0;11.3753,-.4808,0;10.5847,-1.8943,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;3.4985,.0102,0;1.7493,.005,0;5.2458,1.0402,0;2.6179,1.524,0;12.0564,-1.213,0;2.6248,-.4979,0;13.0493,-1.0936,0;8.7217,.0821,0;7.8497,.5716,0;9.5937,-.4074,0;6.9777,1.0611,0;2.604,2.5267,0;11.5676,-2.087,0;10.4657,-.8969,0;2.6275,-1.4979,0;6.1057,1.5506,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.3815,-.9915,0;5.69,-.226,0;4.7795,2.7952,0;3.4689,3.5368,0;11.4728,.0096,0;10.2181,-2.2344,0;13.109,-1.5901,0;12.9896,-.5972,0;13.5457,-1.034,0;8.477,-.3539,0;8.9665,.5181,0;8.0945,1.0076,0;7.605,.1356,0;9.349,-.8434,0;9.8385,.0286,0;7.2225,1.4971,0;6.733,.6251,0;

Duplicates CHEMBL5191037

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191037.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191037.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191037.sdf

Formula	C₂₄H₂₁N₃O₂
MW	383.45
InChIKey	DIGDCVZXSUCTOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.8103
PSA	57.01
MR	113.059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.05088
PM7_Total_Energy_ev	-4379.3486
PM7_Electronic_Energy_ev	-35164.70883
PM7_Dipole_Debye	4.86045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.784
PM7_LUMO_Energy_ev	-1.667
PM7_COSMO_Area_square_ang	405.94
PM7_COSMO_Volue_cubic_ang	454.72
PM7_Electron_Affinity_ev	1.667
PM7_Ionization_Energy_ev	8.784
PM7_Energy_Gap_ev	7.117
PM7_Global_Hardness_ev	3.5585
PM7_Global_Softness_ev	0.2810172825628776
PM7_Chemical_Potential_ev	-5.2255
PM7_Electronigativity_ev	5.2255
PM7_Back_Donation_Energy_ev	-0.889625
PM7_Electrophilicity_ev	3.8367079176619363
OPENEYE_Name	12-[4-(4-methylimidazol-1-yl)butoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILES	c1ccc2c(c1)-c3c4c(ccn3)c(ccc4C2=O)OCCCCn5cc(nc5)C
Canonical_SMILES	Cc1ncn(c1)CCCCOc1ccc2c3c1ccnc3c1c(C2=O)cccc1
InChI	1/C24H21N3O2/c1-16-14-27(15-26-16)12-4-5-13-29-21-9-8-20-22-19(21)10-11-25-23(22)17-6-2-3-7-18(17)24(20)28/h2-3,6-11,14-15H,4-5,12-13H2,1H3
InChI_3D	1S/C24H21N3O2/c1-16-14-27(15-26-16)12-4-5-13-29-21-9-8-20-22-19(21)10-11-25-23(22)17-6-2-3-7-18(17)24(20)28/h2-3,6-11,14-15H,4-5,12-13H2,1H3
AuxInfo	1/0/N:20,1,2,21,22,3,4,5,6,7,8,23,24,9,10,18,13,15,11,14,16,12,17,19,25,26,27,28,29/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;s7;s11;d3;s5d12;d4s13;s6d11;s12s13;d9;s14s15;s18;;s21;s21;s22;s8d17;d10s18;s9s10s23;d19;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3788,-.4915,0;5.2552,.0208,0;4.3484,2.5419,0;3.473,3.0368,0;11.3753,-.4808,0;10.5847,-1.8943,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;3.4985,.0102,0;1.7493,.005,0;5.2458,1.0402,0;2.6179,1.524,0;12.0564,-1.213,0;2.6248,-.4979,0;13.0493,-1.0936,0;8.7217,.0821,0;7.8497,.5716,0;9.5937,-.4074,0;6.9777,1.0611,0;2.604,2.5267,0;11.5676,-2.087,0;10.4657,-.8969,0;2.6275,-1.4979,0;6.1057,1.5506,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.3815,-.9915,0;5.69,-.226,0;4.7795,2.7952,0;3.4689,3.5368,0;11.4728,.0096,0;10.2181,-2.2344,0;13.109,-1.5901,0;12.9896,-.5972,0;13.5457,-1.034,0;8.477,-.3539,0;8.9665,.5181,0;8.0945,1.0076,0;7.605,.1356,0;9.349,-.8434,0;9.8385,.0286,0;7.2225,1.4971,0;6.733,.6251,0;
Duplicates	CHEMBL5191037
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191037.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191037.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191037.sdf