CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110172_p7 (10983)

Formula C₂₃H₃₃N₄O₃

MW 413.54

InChIKey XNJABFSXEGHQNI-GMMFOSDINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 66

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 3.39

logP 3.2663

PSA 85.73

MR 129.177

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.38034

PM7_Total_Energy_ev -4895.03092

PM7_Electronic_Energy_ev -41024.96331

PM7_Dipole_Debye 25.77241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.61

PM7_LUMO_Energy_ev -4.636

PM7_COSMO_Area_square_ang 448.62

PM7_COSMO_Volue_cubic_ang 506.76

PM7_Electron_Affinity_ev 4.636

PM7_Ionization_Energy_ev 10.61

PM7_Energy_Gap_ev 5.974

PM7_Global_Hardness_ev 2.987

PM7_Global_Softness_ev 0.33478406427854035

PM7_Chemical_Potential_ev -7.623

PM7_Electronigativity_ev 7.623

PM7_Back_Donation_Energy_ev -0.74675

PM7_Electrophilicity_ev 9.727172581185135

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

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCCCC4)C

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCCCC1)C

InChI 1/C23H32N4O3/c1-26(18-8-5-3-2-4-6-9-18)22(29)10-7-13-30-19-11-12-20-17(14-19)15-27-16-21(28)25-23(27)24-20/h11-12,14,18H,2-10,13,15-16H2,1H3,(H,24,25,28)/p+1/fC23H33N4O3/h24-25H/q+1

InChI_3D 1S/C23H33N4O3/c1-26(18-8-5-3-2-4-6-9-18)22(29)10-7-13-30-19-11-12-20-17(14-19)15-27-16-21(28)25-23(27)24-20/h11-12,14,18,24H,2-10,13,15-16H2,1H3,(H,25,28)

AuxInfo 1/1/N:20,12,13,14,15,16,22,17,18,21,2,1,23,3,10,11,4,19,6,5,7,9,8,24,25,27,26,28,29,30/E:(3,4)(5,6)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15;s16;s17s18;;s9;s21;s22;s5d8;s7s8;s8s10s11;s9s19s20;d7;d9;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s24;/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;-8.4363,-2.0693,0;-7.9363,-1.1933,0;-8.1727,-3.0391,0;-6.9678,-.9249,0;-7.298,-3.5341,0;-6.093,-1.4199,0;-6.3295,-3.2657,0;-5.8359,-2.3862,0;-3.4554,-2.0043,0;-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;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-.8675,1.5032,0;.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;-8.8683,-2.3211,0;-8.7914,-1.7173,0;-8.42,-1.0669,0;-7.94,-.6934,0;-8.2987,-3.523,0;-8.6727,-3.0418,0;-7.2215,-.4941,0;-6.6173,-.5683,0;-7.0443,-3.965,0;-7.6485,-3.8907,0;-5.9661,-.9362,0;-5.593,-1.419,0;-5.8452,-3.3898,0;-6.3246,-3.7657,0;-5.4797,-2.7371,0;-3.7042,-2.438,0;-3.2067,-1.5706,0;-3.0217,-2.2531,0;-3.2099,-.4366,0;-3.7124,.428,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.4808,.5684,0;-1.9833,1.433,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL110172_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110172_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110172_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110172_p7.sdf

Formula	C₂₃H₃₃N₄O₃
MW	413.54
InChIKey	XNJABFSXEGHQNI-GMMFOSDINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	66
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	3.39
logP	3.2663
PSA	85.73
MR	129.177
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.38034
PM7_Total_Energy_ev	-4895.03092
PM7_Electronic_Energy_ev	-41024.96331
PM7_Dipole_Debye	25.77241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.61
PM7_LUMO_Energy_ev	-4.636
PM7_COSMO_Area_square_ang	448.62
PM7_COSMO_Volue_cubic_ang	506.76
PM7_Electron_Affinity_ev	4.636
PM7_Ionization_Energy_ev	10.61
PM7_Energy_Gap_ev	5.974
PM7_Global_Hardness_ev	2.987
PM7_Global_Softness_ev	0.33478406427854035
PM7_Chemical_Potential_ev	-7.623
PM7_Electronigativity_ev	7.623
PM7_Back_Donation_Energy_ev	-0.74675
PM7_Electrophilicity_ev	9.727172581185135
OPENEYE_Name	~{N}-cyclooctyl-~{N}-methyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCCCC4)C
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCCCC1)C
InChI	1/C23H32N4O3/c1-26(18-8-5-3-2-4-6-9-18)22(29)10-7-13-30-19-11-12-20-17(14-19)15-27-16-21(28)25-23(27)24-20/h11-12,14,18H,2-10,13,15-16H2,1H3,(H,24,25,28)/p+1/fC23H33N4O3/h24-25H/q+1
InChI_3D	1S/C23H33N4O3/c1-26(18-8-5-3-2-4-6-9-18)22(29)10-7-13-30-19-11-12-20-17(14-19)15-27-16-21(28)25-23(27)24-20/h11-12,14,18,24H,2-10,13,15-16H2,1H3,(H,25,28)
AuxInfo	1/1/N:20,12,13,14,15,16,22,17,18,21,2,1,23,3,10,11,4,19,6,5,7,9,8,24,25,27,26,28,29,30/E:(3,4)(5,6)(8,9)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15;s16;s17s18;;s9;s21;s22;s5d8;s7s8;s8s10s11;s9s19s20;d7;d9;s6s23;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s24;/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;-8.4363,-2.0693,0;-7.9363,-1.1933,0;-8.1727,-3.0391,0;-6.9678,-.9249,0;-7.298,-3.5341,0;-6.093,-1.4199,0;-6.3295,-3.2657,0;-5.8359,-2.3862,0;-3.4554,-2.0043,0;-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;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-.8675,1.5032,0;.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;-8.8683,-2.3211,0;-8.7914,-1.7173,0;-8.42,-1.0669,0;-7.94,-.6934,0;-8.2987,-3.523,0;-8.6727,-3.0418,0;-7.2215,-.4941,0;-6.6173,-.5683,0;-7.0443,-3.965,0;-7.6485,-3.8907,0;-5.9661,-.9362,0;-5.593,-1.419,0;-5.8452,-3.3898,0;-6.3246,-3.7657,0;-5.4797,-2.7371,0;-3.7042,-2.438,0;-3.2067,-1.5706,0;-3.0217,-2.2531,0;-3.2099,-.4366,0;-3.7124,.428,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.4808,.5684,0;-1.9833,1.433,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL110172_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110172_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110172_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110172_p7.sdf