CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187141_p0 (2529035)

Formula C₂₈H₃₆N₂O₃

MW 448.6

InChIKey RBRHMGMGSKGYMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.12

logP 6.282

PSA 43.82

MR 139.422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.06578

PM7_Total_Energy_ev -5182.42358

PM7_Electronic_Energy_ev -48382.81602

PM7_Dipole_Debye 3.69542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 484.02

PM7_COSMO_Volue_cubic_ang 573.02

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 2.699040021344717

OPENEYE_Name 4-[2-(1-piperidyl)ethoxy]-6-propoxy-2-(4-propoxyphenyl)quinoline

SMILES c1cc(ccc1c2cc(c3cc(ccc3n2)OCCC)OCCN4CCCCC4)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCCN2CCCCC2)c2c(n1)ccc(c2)OCCC

InChI 1/C28H36N2O3/c1-3-17-31-23-10-8-22(9-11-23)27-21-28(33-19-16-30-14-6-5-7-15-30)25-20-24(32-18-4-2)12-13-26(25)29-27/h8-13,20-21H,3-7,14-19H2,1-2H3

InChI_3D 1S/C28H36N2O3/c1-3-17-31-23-10-8-22(9-11-23)27-21-28(33-19-16-30-14-6-5-7-15-30)25-20-24(32-18-4-2)12-13-26(25)29-27/h8-13,20-21H,3-7,14-19H2,1-2H3

AuxInfo 1/0/N:21,22,23,24,16,17,18,1,2,4,5,6,3,19,20,25,26,27,28,7,8,10,12,13,9,11,15,14,29,30,31,32,33/E:(6,7)(8,9)(10,11)(14,15)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;s16;s16;s17;s18;;;s21;s22;;s23;s24;s25;s11d15;s19s20s25;s12s26;s13s27;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/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;6.9234,-4.0346,0;6.056,-4.5323,0;6.9319,-3.0346,0;5.1883,-4.0249,0;6.0642,-2.5272,0;8.9739,3.9774,0;-.8609,-3.5013,0;7.9739,3.9827,0;-.8624,-2.5013,0;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;7.4164,-3.951,0;7.0923,-4.5053,0;6.376,-4.9165,0;5.7329,-4.9139,0;7.106,-2.5659,0;7.4236,-3.1252,0;5.0156,-4.4941,0;4.6961,-3.9373,0;5.7465,-2.1411,0;6.3885,-2.1466,0;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;7.9712,3.4827,0;7.9765,4.4827,0;-1.3624,-2.502,0;-.3624,-2.5005,0;4.5772,-2.0833,0;4.0724,-2.9465,0;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;

Duplicates CHEMBL5187141_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p0.sdf

Formula	C₂₈H₃₆N₂O₃
MW	448.6
InChIKey	RBRHMGMGSKGYMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.12
logP	6.282
PSA	43.82
MR	139.422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.06578
PM7_Total_Energy_ev	-5182.42358
PM7_Electronic_Energy_ev	-48382.81602
PM7_Dipole_Debye	3.69542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	484.02
PM7_COSMO_Volue_cubic_ang	573.02
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	2.699040021344717
OPENEYE_Name	4-[2-(1-piperidyl)ethoxy]-6-propoxy-2-(4-propoxyphenyl)quinoline
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)OCCC)OCCN4CCCCC4)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCCN2CCCCC2)c2c(n1)ccc(c2)OCCC
InChI	1/C28H36N2O3/c1-3-17-31-23-10-8-22(9-11-23)27-21-28(33-19-16-30-14-6-5-7-15-30)25-20-24(32-18-4-2)12-13-26(25)29-27/h8-13,20-21H,3-7,14-19H2,1-2H3
InChI_3D	1S/C28H36N2O3/c1-3-17-31-23-10-8-22(9-11-23)27-21-28(33-19-16-30-14-6-5-7-15-30)25-20-24(32-18-4-2)12-13-26(25)29-27/h8-13,20-21H,3-7,14-19H2,1-2H3
AuxInfo	1/0/N:21,22,23,24,16,17,18,1,2,4,5,6,3,19,20,25,26,27,28,7,8,10,12,13,9,11,15,14,29,30,31,32,33/E:(6,7)(8,9)(10,11)(14,15)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;s16;s16;s17;s18;;;s21;s22;;s23;s24;s25;s11d15;s19s20s25;s12s26;s13s27;s14s28;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/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;6.9234,-4.0346,0;6.056,-4.5323,0;6.9319,-3.0346,0;5.1883,-4.0249,0;6.0642,-2.5272,0;8.9739,3.9774,0;-.8609,-3.5013,0;7.9739,3.9827,0;-.8624,-2.5013,0;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;7.4164,-3.951,0;7.0923,-4.5053,0;6.376,-4.9165,0;5.7329,-4.9139,0;7.106,-2.5659,0;7.4236,-3.1252,0;5.0156,-4.4941,0;4.6961,-3.9373,0;5.7465,-2.1411,0;6.3885,-2.1466,0;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;7.9712,3.4827,0;7.9765,4.4827,0;-1.3624,-2.502,0;-.3624,-2.5005,0;4.5772,-2.0833,0;4.0724,-2.9465,0;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;
Duplicates	CHEMBL5187141_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p0.sdf