CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107034_p7 (7467)

Formula C₂₆H₃₉N₅O₄

MW 485.63

InChIKey UVBUIXHERSTRPL-IKAGRKFANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.3406

PSA 99.4

MR 150.343

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.47086

PM7_Total_Energy_ev -5817.77312

PM7_Electronic_Energy_ev -53948.9477

PM7_Dipole_Debye 13.79091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.704

PM7_LUMO_Energy_ev -6.026

PM7_COSMO_Area_square_ang 518.81

PM7_COSMO_Volue_cubic_ang 596.06

PM7_Electron_Affinity_ev 6.026

PM7_Ionization_Energy_ev 13.704

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -9.865

PM7_Electronigativity_ev 9.865

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 12.674944647043501

OPENEYE_Name ~{N}-cyclohexyl-~{N}-(2-morpholin-4-ium-4-ylethyl)-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(C4CCCCC4)CC[NH+]5CCOCC5

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCC1)CC[NH+]1CCOCC1

InChI 1/C26H37N5O4/c32-24-19-30-18-20-17-22(8-9-23(20)27-26(30)28-24)35-14-4-7-25(33)31(21-5-2-1-3-6-21)11-10-29-12-15-34-16-13-29/h8-9,17,21H,1-7,10-16,18-19H2,(H,27,28,32)/p+2/fC26H39N5O4/h27-29H/q+2

InChI_3D 1S/C26H38N5O4/c32-24-19-30-18-20-17-22(8-9-23(20)27-26(30)28-24)35-14-4-7-25(33)31(21-5-2-1-3-6-21)11-10-29-12-15-34-16-13-29/h8-9,17,21,27H,1-7,10-16,18-19H2,(H,28,32)/p+1

AuxInfo 1/1/N:12,13,14,23,15,16,22,2,1,24,25,17,18,26,19,20,3,10,11,4,21,6,5,7,9,8,27,28,30,29,31,32,33,34,35/E:(2,3)(5,6)(12,13)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;;;s17;s18;s15s16;s9;s22;;s24;s23;s5d8;s7s8;s8s10s11;s17s18s24;s9s21s25;d7;d9;s19s20;s6s26;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s27;s30;/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;-7.8161,-2.0389,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-.4278,-4.1391,0;-.7324,-2.431,0;.5618,-3.9627,0;.2572,-2.2546,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.5879,-2.5018,0;-3.4554,-2.0043,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-1.0699,-3.3724,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;.9093,-3.0195,0;-.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;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-.8608,-4.3891,0;-.2564,-4.6088,0;-.7338,-1.9311,0;-1.2251,-2.3461,0;.5618,-4.4627,0;1.054,-4.0505,0;.6888,-2.0021,0;.0844,-1.7854,0;-5.5149,-2.7696,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-2.8367,-2.9355,0;-2.3392,-2.0681,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;2.6029,-.9989,0;-1.3909,-3.7557,0;

Duplicates CHEMBL107034_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107034_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107034_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107034_p7.sdf

Formula	C₂₆H₃₉N₅O₄
MW	485.63
InChIKey	UVBUIXHERSTRPL-IKAGRKFANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.3406
PSA	99.4
MR	150.343
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.47086
PM7_Total_Energy_ev	-5817.77312
PM7_Electronic_Energy_ev	-53948.9477
PM7_Dipole_Debye	13.79091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.704
PM7_LUMO_Energy_ev	-6.026
PM7_COSMO_Area_square_ang	518.81
PM7_COSMO_Volue_cubic_ang	596.06
PM7_Electron_Affinity_ev	6.026
PM7_Ionization_Energy_ev	13.704
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-9.865
PM7_Electronigativity_ev	9.865
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	12.674944647043501
OPENEYE_Name	~{N}-cyclohexyl-~{N}-(2-morpholin-4-ium-4-ylethyl)-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(C4CCCCC4)CC[NH+]5CCOCC5
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCC1)CC[NH+]1CCOCC1
InChI	1/C26H37N5O4/c32-24-19-30-18-20-17-22(8-9-23(20)27-26(30)28-24)35-14-4-7-25(33)31(21-5-2-1-3-6-21)11-10-29-12-15-34-16-13-29/h8-9,17,21H,1-7,10-16,18-19H2,(H,27,28,32)/p+2/fC26H39N5O4/h27-29H/q+2
InChI_3D	1S/C26H38N5O4/c32-24-19-30-18-20-17-22(8-9-23(20)27-26(30)28-24)35-14-4-7-25(33)31(21-5-2-1-3-6-21)11-10-29-12-15-34-16-13-29/h8-9,17,21,27H,1-7,10-16,18-19H2,(H,28,32)/p+1
AuxInfo	1/1/N:12,13,14,23,15,16,22,2,1,24,25,17,18,26,19,20,3,10,11,4,21,6,5,7,9,8,27,28,30,29,31,32,33,34,35/E:(2,3)(5,6)(12,13)(15,16)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;;;s17;s18;s15s16;s9;s22;;s24;s23;s5d8;s7s8;s8s10s11;s17s18s24;s9s21s25;d7;d9;s19s20;s6s26;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s27;s30;/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;-7.8161,-2.0389,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-.4278,-4.1391,0;-.7324,-2.431,0;.5618,-3.9627,0;.2572,-2.2546,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.5879,-2.5018,0;-3.4554,-2.0043,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-1.0699,-3.3724,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;.9093,-3.0195,0;-.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;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-.8608,-4.3891,0;-.2564,-4.6088,0;-.7338,-1.9311,0;-1.2251,-2.3461,0;.5618,-4.4627,0;1.054,-4.0505,0;.6888,-2.0021,0;.0844,-1.7854,0;-5.5149,-2.7696,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-2.8367,-2.9355,0;-2.3392,-2.0681,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;2.6029,-.9989,0;-1.3909,-3.7557,0;
Duplicates	CHEMBL107034_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107034_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107034_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107034_p7.sdf