CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189820_p7 (2531950)

Formula C₂₇H₃₇N₂O₃

MW 437.6

InChIKey QSPIHOHFXKVOSK-VOYASSGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6

logP 4.7829

PSA 45.02

MR 134.072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.50495

PM7_Total_Energy_ev -5067.14177

PM7_Electronic_Energy_ev -46177.53613

PM7_Dipole_Debye 19.46706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.475

PM7_LUMO_Energy_ev -3.63

PM7_COSMO_Area_square_ang 499.84

PM7_COSMO_Volue_cubic_ang 570.76

PM7_Electron_Affinity_ev 3.63

PM7_Ionization_Energy_ev 10.475

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -7.0525

PM7_Electronigativity_ev 7.0525

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 7.266290175310446

OPENEYE_Name diethyl-[2-[[6-propoxy-2-(4-propoxyphenyl)-4-quinolyl]oxy]ethyl]ammonium

SMILES c1cc(ccc1c2cc(c3cc(ccc3n2)OCCC)OCC[NH+](CC)CC)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+](CC)CC)c2c(n1)ccc(c2)OCCC

InChI 1/C27H36N2O3/c1-5-16-30-22-11-9-21(10-12-22)26-20-27(32-18-15-29(7-3)8-4)24-19-23(31-17-6-2)13-14-25(24)28-26/h9-14,19-20H,5-8,15-18H2,1-4H3/p+1/fC27H37N2O3/h29H/q+1

InChI_3D 1S/C27H36N2O3/c1-5-16-30-22-11-9-21(10-12-22)26-20-27(32-18-15-29(7-3)8-4)24-19-23(31-17-6-2)13-14-25(24)28-26/h9-14,19-20H,5-8,15-18H2,1-4H3/p+1

AuxInfo 1/1/N:16,17,18,19,20,21,22,23,1,2,4,5,6,3,24,25,26,27,7,8,10,12,13,9,11,15,14,28,29,30,31,32/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;;;;s16;s17;s18;s19;;s20;s21;s24;s11d15;s22s23s24;s12s25;s13s26;s14s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;;2.6039,-.5053,0;3.4848,1.0014,0;8.9739,3.9774,0;-.8609,-3.5013,0;6.1976,-1.2933,0;6.9144,-4.0294,0;7.9739,3.9827,0;-.8624,-2.5013,0;5.6928,-2.1565,0;6.0512,-3.5246,0;4.3248,-2.5149,0;6.9739,3.988,0;-.8638,-1.5013,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;-.8653,-.5013,0;2.5983,-1.5053,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-.8602,-4.0013,0;5.766,-1.0409,0;6.45,-.8617,0;6.6293,-1.5457,0;6.662,-4.461,0;7.1669,-3.5978,0;7.3461,-4.2818,0;7.9712,3.4827,0;7.9765,4.4827,0;-1.3624,-2.502,0;-.3624,-2.5005,0;6.1244,-2.4089,0;5.2612,-1.9041,0;5.7988,-3.9562,0;6.3036,-3.093,0;4.0724,-2.9465,0;4.5772,-2.0833,0;6.9766,4.488,0;6.4739,3.9907,0;-1.3638,-1.502,0;-.3638,-1.5005,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.9356,-3.4514,0;

Duplicates CHEMBL5189820_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189820_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189820_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189820_p7.sdf

Formula	C₂₇H₃₇N₂O₃
MW	437.6
InChIKey	QSPIHOHFXKVOSK-VOYASSGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6
logP	4.7829
PSA	45.02
MR	134.072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.50495
PM7_Total_Energy_ev	-5067.14177
PM7_Electronic_Energy_ev	-46177.53613
PM7_Dipole_Debye	19.46706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.475
PM7_LUMO_Energy_ev	-3.63
PM7_COSMO_Area_square_ang	499.84
PM7_COSMO_Volue_cubic_ang	570.76
PM7_Electron_Affinity_ev	3.63
PM7_Ionization_Energy_ev	10.475
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-7.0525
PM7_Electronigativity_ev	7.0525
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	7.266290175310446
OPENEYE_Name	diethyl-[2-[[6-propoxy-2-(4-propoxyphenyl)-4-quinolyl]oxy]ethyl]ammonium
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)OCCC)OCC[NH+](CC)CC)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+](CC)CC)c2c(n1)ccc(c2)OCCC
InChI	1/C27H36N2O3/c1-5-16-30-22-11-9-21(10-12-22)26-20-27(32-18-15-29(7-3)8-4)24-19-23(31-17-6-2)13-14-25(24)28-26/h9-14,19-20H,5-8,15-18H2,1-4H3/p+1/fC27H37N2O3/h29H/q+1
InChI_3D	1S/C27H36N2O3/c1-5-16-30-22-11-9-21(10-12-22)26-20-27(32-18-15-29(7-3)8-4)24-19-23(31-17-6-2)13-14-25(24)28-26/h9-14,19-20H,5-8,15-18H2,1-4H3/p+1
AuxInfo	1/1/N:16,17,18,19,20,21,22,23,1,2,4,5,6,3,24,25,26,27,7,8,10,12,13,9,11,15,14,28,29,30,31,32/E:(3,4)(7,8)(9,10)(11,12)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;;;;s16;s17;s18;s19;;s20;s21;s24;s11d15;s22s23s24;s12s25;s13s26;s14s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;;2.6039,-.5053,0;3.4848,1.0014,0;8.9739,3.9774,0;-.8609,-3.5013,0;6.1976,-1.2933,0;6.9144,-4.0294,0;7.9739,3.9827,0;-.8624,-2.5013,0;5.6928,-2.1565,0;6.0512,-3.5246,0;4.3248,-2.5149,0;6.9739,3.988,0;-.8638,-1.5013,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;-.8653,-.5013,0;2.5983,-1.5053,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;-.3609,-3.5005,0;-1.3609,-3.502,0;-.8602,-4.0013,0;5.766,-1.0409,0;6.45,-.8617,0;6.6293,-1.5457,0;6.662,-4.461,0;7.1669,-3.5978,0;7.3461,-4.2818,0;7.9712,3.4827,0;7.9765,4.4827,0;-1.3624,-2.502,0;-.3624,-2.5005,0;6.1244,-2.4089,0;5.2612,-1.9041,0;5.7988,-3.9562,0;6.3036,-3.093,0;4.0724,-2.9465,0;4.5772,-2.0833,0;6.9766,4.488,0;6.4739,3.9907,0;-1.3638,-1.502,0;-.3638,-1.5005,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.9356,-3.4514,0;
Duplicates	CHEMBL5189820_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189820_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189820_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189820_p7.sdf