CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109445_t1 (10145)

Formula C₂₃H₂₈N₈O₄

MW 480.53

InChIKey IKNFPZMSRMDNRJ-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 2.35

logP 2.5239

PSA 143.91

MR 132.277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.48306

PM7_Total_Energy_ev -5872.40015

PM7_Electronic_Energy_ev -53256.11872

PM7_Dipole_Debye 7.22439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -1.489

PM7_COSMO_Area_square_ang 475.66

PM7_COSMO_Volue_cubic_ang 560.62

PM7_Electron_Affinity_ev 1.489

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 3.6432228509835625

OPENEYE_Name ethyl 4-[5-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]butyl]tetrazol-1-yl]piperidine-1-carboxylate

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCc4nnnn4C5CCN(CC5)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCC(CC1)n1nnnc1CCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1

InChI 1/C23H28N8O4/c1-2-34-23(33)30-10-8-16(9-11-30)31-20(27-28-29-31)5-3-4-12-35-17-6-7-18-15(13-17)14-19-21(24-18)26-22(32)25-19/h6-7,13-14,16H,2-5,8-12H2,1H3,(H2,24,25,26,32)/f/h25-26H

InChI_3D 1S/C23H28N8O4/c1-2-34-23(33)30-10-8-16(9-11-30)31-20(27-28-29-31)5-3-4-12-35-17-6-7-18-15(13-17)14-19-21(24-18)26-22(32)25-19/h6-7,13-14,16H,2-5,8-12H2,1H3,(H2,24,25,26,32)

AuxInfo 1/1/N:18,22,20,21,19,2,1,13,14,15,16,23,3,8,4,17,6,5,9,7,10,11,12,30,27,28,24,25,26,31,29,33,32,35,34/E:(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;;s13;s14;s13s14;;s7;s19;s20;s18;s21;d7;s24;d25;s9s11;s10s11;s7s17s26;s5d10;s12s15s16;d12;d11;s6s23;s12s22;s1;s2;s3;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;-1.879,5.5003,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-3.0592,10.7654,0;-1.3118,8.7619,0;-2.92,8.1106,0;-1.6892,9.6936,0;-3.2973,9.0423,0;-1.9291,7.9751,0;-3.1949,13.4076,0;-.879,5.5032,0;-.8761,4.5032,0;-.8733,3.5032,0;-2.8196,12.4807,0;-.8704,2.5032,0;-2.462,4.6877,0;-3.4155,4.994,0;-3.4212,5.9957,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.4669,6.3098,0;2.6037,-.4989,0;-2.6838,9.8385,0;-4.0496,10.9037,0;6.0234,.5007,0;-.8675,1.5032,0;-2.4442,11.5539,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6005,2.0124,0;-.9777,8.3899,0;-.8878,9.0268,0;-3.4088,8.0057,0;-2.9011,7.6109,0;-1.2,9.797,0;-1.7051,10.1933,0;-3.6336,9.4122,0;-3.7206,8.7761,0;-1.4877,7.7403,0;-2.7315,13.5953,0;-3.6584,13.2199,0;-3.3826,13.8711,0;-.379,5.5046,0;-.8805,6.0032,0;-1.3761,4.5017,0;-.3761,4.5046,0;-1.3733,3.5017,0;-.3733,3.5046,0;-3.283,12.2931,0;-2.3561,12.6684,0;-1.3704,2.5017,0;-.3704,2.5046,0;4.586,1.792,0;4.585,-.7898,0;

Duplicates CHEMBL109445_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t1.sdf

Formula	C₂₃H₂₈N₈O₄
MW	480.53
InChIKey	IKNFPZMSRMDNRJ-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	2.35
logP	2.5239
PSA	143.91
MR	132.277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.48306
PM7_Total_Energy_ev	-5872.40015
PM7_Electronic_Energy_ev	-53256.11872
PM7_Dipole_Debye	7.22439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-1.489
PM7_COSMO_Area_square_ang	475.66
PM7_COSMO_Volue_cubic_ang	560.62
PM7_Electron_Affinity_ev	1.489
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	3.6432228509835625
OPENEYE_Name	ethyl 4-[5-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]butyl]tetrazol-1-yl]piperidine-1-carboxylate
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCc4nnnn4C5CCN(CC5)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC(CC1)n1nnnc1CCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
InChI	1/C23H28N8O4/c1-2-34-23(33)30-10-8-16(9-11-30)31-20(27-28-29-31)5-3-4-12-35-17-6-7-18-15(13-17)14-19-21(24-18)26-22(32)25-19/h6-7,13-14,16H,2-5,8-12H2,1H3,(H2,24,25,26,32)/f/h25-26H
InChI_3D	1S/C23H28N8O4/c1-2-34-23(33)30-10-8-16(9-11-30)31-20(27-28-29-31)5-3-4-12-35-17-6-7-18-15(13-17)14-19-21(24-18)26-22(32)25-19/h6-7,13-14,16H,2-5,8-12H2,1H3,(H2,24,25,26,32)
AuxInfo	1/1/N:18,22,20,21,19,2,1,13,14,15,16,23,3,8,4,17,6,5,9,7,10,11,12,30,27,28,24,25,26,31,29,33,32,35,34/E:(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;;s13;s14;s13s14;;s7;s19;s20;s18;s21;d7;s24;d25;s9s11;s10s11;s7s17s26;s5d10;s12s15s16;d12;d11;s6s23;s12s22;s1;s2;s3;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;-1.879,5.5003,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;-3.0592,10.7654,0;-1.3118,8.7619,0;-2.92,8.1106,0;-1.6892,9.6936,0;-3.2973,9.0423,0;-1.9291,7.9751,0;-3.1949,13.4076,0;-.879,5.5032,0;-.8761,4.5032,0;-.8733,3.5032,0;-2.8196,12.4807,0;-.8704,2.5032,0;-2.462,4.6877,0;-3.4155,4.994,0;-3.4212,5.9957,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.4669,6.3098,0;2.6037,-.4989,0;-2.6838,9.8385,0;-4.0496,10.9037,0;6.0234,.5007,0;-.8675,1.5032,0;-2.4442,11.5539,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6005,2.0124,0;-.9777,8.3899,0;-.8878,9.0268,0;-3.4088,8.0057,0;-2.9011,7.6109,0;-1.2,9.797,0;-1.7051,10.1933,0;-3.6336,9.4122,0;-3.7206,8.7761,0;-1.4877,7.7403,0;-2.7315,13.5953,0;-3.6584,13.2199,0;-3.3826,13.8711,0;-.379,5.5046,0;-.8805,6.0032,0;-1.3761,4.5017,0;-.3761,4.5046,0;-1.3733,3.5017,0;-.3733,3.5046,0;-3.283,12.2931,0;-2.3561,12.6684,0;-1.3704,2.5017,0;-.3704,2.5046,0;4.586,1.792,0;4.585,-.7898,0;
Duplicates	CHEMBL109445_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t1.sdf