CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108152_p7 (8716)

Formula C₂₀H₂₆N₃O₄

MW 372.44

InChIKey WWKQADCLGDDKCR-DKCAWODFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 2.5709

PSA 91.72

MR 112.945

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.70071

PM7_Total_Energy_ev -4541.35178

PM7_Electronic_Energy_ev -38146.66017

PM7_Dipole_Debye 13.25026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.165

PM7_LUMO_Energy_ev -4.657

PM7_COSMO_Area_square_ang 366.21

PM7_COSMO_Volue_cubic_ang 457.2

PM7_Electron_Affinity_ev 4.657

PM7_Ionization_Energy_ev 12.165

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -8.411

PM7_Electronigativity_ev 8.411

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 9.42260535428876

OPENEYE_Name cyclohexyl 4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanoate

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)OC4CCCCC4

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)OC1CCCCC1

InChI 1/C20H25N3O4/c24-18-13-23-12-14-11-16(8-9-17(14)21-20(23)22-18)26-10-4-7-19(25)27-15-5-2-1-3-6-15/h8-9,11,15H,1-7,10,12-13H2,(H,21,22,24)/p+1/fC20H26N3O4/h21-22H/q+1

InChI_3D 1S/C20H26N3O4/c24-18-13-23-12-14-11-16(8-9-17(14)21-20(23)22-18)26-10-4-7-19(25)27-15-5-2-1-3-6-15/h8-9,11,15,21H,1-7,10,12-13H2,(H,22,24)

AuxInfo 1/1/N:12,13,14,19,15,16,18,2,1,20,3,10,11,4,17,6,5,7,9,8,21,22,23,24,25,26,27/E:(2,3)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;s19;s5d8;s7s8;s8s10s11;d7;d9;s6s20;s9s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s21;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-6.5143,-4.2787,0;-5.5298,-4.1031,0;-7.163,-3.5176,0;-5.1906,-3.1569,0;-6.8238,-2.5714,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;6.0234,.5007,0;-5.1932,-.0093,0;-.8675,1.5032,0;-4.3229,-1.5068,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-6.9458,-4.5312,0;-6.3415,-4.7479,0;-5.5283,-4.6031,0;-5.0371,-4.188,0;-7.5975,-3.2701,0;-7.4818,-3.9028,0;-4.7569,-3.4056,0;-4.8696,-2.7735,0;-6.8282,-2.0714,0;-7.3168,-2.4879,0;-6.0101,-1.9175,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL108152_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108152_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108152_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108152_p7.sdf

Formula	C₂₀H₂₆N₃O₄
MW	372.44
InChIKey	WWKQADCLGDDKCR-DKCAWODFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	2.5709
PSA	91.72
MR	112.945
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.70071
PM7_Total_Energy_ev	-4541.35178
PM7_Electronic_Energy_ev	-38146.66017
PM7_Dipole_Debye	13.25026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.165
PM7_LUMO_Energy_ev	-4.657
PM7_COSMO_Area_square_ang	366.21
PM7_COSMO_Volue_cubic_ang	457.2
PM7_Electron_Affinity_ev	4.657
PM7_Ionization_Energy_ev	12.165
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-8.411
PM7_Electronigativity_ev	8.411
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	9.42260535428876
OPENEYE_Name	cyclohexyl 4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanoate
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)OC4CCCCC4
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)OC1CCCCC1
InChI	1/C20H25N3O4/c24-18-13-23-12-14-11-16(8-9-17(14)21-20(23)22-18)26-10-4-7-19(25)27-15-5-2-1-3-6-15/h8-9,11,15H,1-7,10,12-13H2,(H,21,22,24)/p+1/fC20H26N3O4/h21-22H/q+1
InChI_3D	1S/C20H26N3O4/c24-18-13-23-12-14-11-16(8-9-17(14)21-20(23)22-18)26-10-4-7-19(25)27-15-5-2-1-3-6-15/h8-9,11,15,21H,1-7,10,12-13H2,(H,22,24)
AuxInfo	1/1/N:12,13,14,19,15,16,18,2,1,20,3,10,11,4,17,6,5,7,9,8,21,22,23,24,25,26,27/E:(2,3)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;s19;s5d8;s7s8;s8s10s11;d7;d9;s6s20;s9s17;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s22;s21;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-6.5143,-4.2787,0;-5.5298,-4.1031,0;-7.163,-3.5176,0;-5.1906,-3.1569,0;-6.8238,-2.5714,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;6.0234,.5007,0;-5.1932,-.0093,0;-.8675,1.5032,0;-4.3229,-1.5068,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-6.9458,-4.5312,0;-6.3415,-4.7479,0;-5.5283,-4.6031,0;-5.0371,-4.188,0;-7.5975,-3.2701,0;-7.4818,-3.9028,0;-4.7569,-3.4056,0;-4.8696,-2.7735,0;-6.8282,-2.0714,0;-7.3168,-2.4879,0;-6.0101,-1.9175,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL108152_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108152_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108152_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108152_p7.sdf