CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108876_p7 (9498)

Formula C₂₇H₃₉N₄O₅

MW 499.63

InChIKey USIIAZHTRNFZTN-FXGXCSBMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.5881

PSA 112.03

MR 149.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.11639

PM7_Total_Energy_ev -6059.26433

PM7_Electronic_Energy_ev -60230.42653

PM7_Dipole_Debye 19.77167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.097

PM7_LUMO_Energy_ev -4.548

PM7_COSMO_Area_square_ang 504.58

PM7_COSMO_Volue_cubic_ang 626.87

PM7_Electron_Affinity_ev 4.548

PM7_Ionization_Energy_ev 11.097

PM7_Energy_Gap_ev 6.549

PM7_Global_Hardness_ev 3.2745

PM7_Global_Softness_ev 0.30539013589861047

PM7_Chemical_Potential_ev -7.8225

PM7_Electronigativity_ev 7.8225

PM7_Back_Donation_Energy_ev -0.818625

PM7_Electrophilicity_ev 9.343641204764086

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

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCC(=O)OC(C)(C)C

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCC1)CCC(=O)OC(C)(C)C

InChI 1/C27H38N4O5/c1-27(2,3)36-25(34)13-14-31(20-8-5-4-6-9-20)24(33)10-7-15-35-21-11-12-22-19(16-21)17-30-18-23(32)29-26(30)28-22/h11-12,16,20H,4-10,13-15,17-18H2,1-3H3,(H,28,29,32)/p+1/fC27H39N4O5/h28-29H/q+1

InChI_3D 1S/C27H39N4O5/c1-27(2,3)36-25(34)13-14-31(20-8-5-4-6-9-20)24(33)10-7-15-35-21-11-12-22-19(16-21)17-30-18-23(32)29-26(30)28-22/h11-12,16,20,28H,4-10,13-15,17-18H2,1-3H3,(H,29,32)

AuxInfo 1/1/N:19,20,21,13,14,15,24,16,17,22,2,1,23,25,26,3,11,12,4,18,6,5,7,9,10,8,27,28,29,30,31,32,33,34,35,36/E:(1,2,3)(5,6)(8,9)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s4;s7;;s13;s13;s14;s15;s16s17;;;;s9;s10;s22;s23;s24;s19s20s21;s5d8;s7s8;s8s11s12;s9s18s25;d7;d9;d10;s6s26;s10s27;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s28;/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;-2.9587,-.8689,0;-1.9487,-4.3301,0;2.6012,1.5124,0;4.4313,1.3165,0;-6.7399,-3.0412,0;-5.7995,-3.3813,0;-6.9212,-2.0577,0;-5.0327,-2.7315,0;-6.1543,-1.4078,0;-5.2062,-1.7414,0;-1.4412,-6.9267,0;-1.0791,-5.5596,0;-2.8082,-6.5646,0;-3.4612,-.0043,0;-2.4512,-3.4655,0;-2.5966,.4982,0;-2.9537,-2.6009,0;-1.732,1.0007,0;-1.9437,-6.0621,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-3.4562,-1.7364,0;6.0234,.5007,0;-1.9587,-.866,0;-.9487,-4.3272,0;-.8675,1.5032,0;-2.4462,-5.1976,0;.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;-7.2399,-3.0441,0;-6.8248,-3.5339,0;-6.0483,-3.8151,0;-5.4153,-3.7012,0;-7.1737,-1.6261,0;-7.3899,-2.2319,0;-4.7814,-3.1638,0;-4.563,-2.56,0;-5.9082,-.9726,0;-6.5396,-1.0891,0;-5.1227,-1.2484,0;-1.8734,-7.178,0;-1.0089,-6.6755,0;-1.1899,-7.359,0;-.8278,-5.9919,0;-1.3303,-5.1273,0;-.6468,-5.3084,0;-3.0595,-6.1323,0;-2.557,-6.9969,0;-3.2405,-6.8159,0;-3.8935,-.2556,0;-3.7124,.428,0;-2.0189,-3.2143,0;-2.8835,-3.7168,0;-2.3454,.0659,0;-2.8479,.9305,0;-2.5214,-2.3497,0;-3.386,-2.8522,0;-1.4808,.5684,0;-1.9833,1.433,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL108876_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108876_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108876_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108876_p7.sdf

Formula	C₂₇H₃₉N₄O₅
MW	499.63
InChIKey	USIIAZHTRNFZTN-FXGXCSBMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.5881
PSA	112.03
MR	149.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.11639
PM7_Total_Energy_ev	-6059.26433
PM7_Electronic_Energy_ev	-60230.42653
PM7_Dipole_Debye	19.77167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.097
PM7_LUMO_Energy_ev	-4.548
PM7_COSMO_Area_square_ang	504.58
PM7_COSMO_Volue_cubic_ang	626.87
PM7_Electron_Affinity_ev	4.548
PM7_Ionization_Energy_ev	11.097
PM7_Energy_Gap_ev	6.549
PM7_Global_Hardness_ev	3.2745
PM7_Global_Softness_ev	0.30539013589861047
PM7_Chemical_Potential_ev	-7.8225
PM7_Electronigativity_ev	7.8225
PM7_Back_Donation_Energy_ev	-0.818625
PM7_Electrophilicity_ev	9.343641204764086
OPENEYE_Name	~{tert}-butyl 3-[cyclohexyl-[4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanoyl]amino]propanoate
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C4CCCCC4)CCC(=O)OC(C)(C)C
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCC1)CCC(=O)OC(C)(C)C
InChI	1/C27H38N4O5/c1-27(2,3)36-25(34)13-14-31(20-8-5-4-6-9-20)24(33)10-7-15-35-21-11-12-22-19(16-21)17-30-18-23(32)29-26(30)28-22/h11-12,16,20H,4-10,13-15,17-18H2,1-3H3,(H,28,29,32)/p+1/fC27H39N4O5/h28-29H/q+1
InChI_3D	1S/C27H39N4O5/c1-27(2,3)36-25(34)13-14-31(20-8-5-4-6-9-20)24(33)10-7-15-35-21-11-12-22-19(16-21)17-30-18-23(32)29-26(30)28-22/h11-12,16,20,28H,4-10,13-15,17-18H2,1-3H3,(H,29,32)
AuxInfo	1/1/N:19,20,21,13,14,15,24,16,17,22,2,1,23,25,26,3,11,12,4,18,6,5,7,9,10,8,27,28,29,30,31,32,33,34,35,36/E:(1,2,3)(5,6)(8,9)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s4;s7;;s13;s13;s14;s15;s16s17;;;;s9;s10;s22;s23;s24;s19s20s21;s5d8;s7s8;s8s11s12;s9s18s25;d7;d9;d10;s6s26;s10s27;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s28;/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;-2.9587,-.8689,0;-1.9487,-4.3301,0;2.6012,1.5124,0;4.4313,1.3165,0;-6.7399,-3.0412,0;-5.7995,-3.3813,0;-6.9212,-2.0577,0;-5.0327,-2.7315,0;-6.1543,-1.4078,0;-5.2062,-1.7414,0;-1.4412,-6.9267,0;-1.0791,-5.5596,0;-2.8082,-6.5646,0;-3.4612,-.0043,0;-2.4512,-3.4655,0;-2.5966,.4982,0;-2.9537,-2.6009,0;-1.732,1.0007,0;-1.9437,-6.0621,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-3.4562,-1.7364,0;6.0234,.5007,0;-1.9587,-.866,0;-.9487,-4.3272,0;-.8675,1.5032,0;-2.4462,-5.1976,0;.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;-7.2399,-3.0441,0;-6.8248,-3.5339,0;-6.0483,-3.8151,0;-5.4153,-3.7012,0;-7.1737,-1.6261,0;-7.3899,-2.2319,0;-4.7814,-3.1638,0;-4.563,-2.56,0;-5.9082,-.9726,0;-6.5396,-1.0891,0;-5.1227,-1.2484,0;-1.8734,-7.178,0;-1.0089,-6.6755,0;-1.1899,-7.359,0;-.8278,-5.9919,0;-1.3303,-5.1273,0;-.6468,-5.3084,0;-3.0595,-6.1323,0;-2.557,-6.9969,0;-3.2405,-6.8159,0;-3.8935,-.2556,0;-3.7124,.428,0;-2.0189,-3.2143,0;-2.8835,-3.7168,0;-2.3454,.0659,0;-2.8479,.9305,0;-2.5214,-2.3497,0;-3.386,-2.8522,0;-1.4808,.5684,0;-1.9833,1.433,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL108876_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108876_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108876_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108876_p7.sdf