CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187141_p7 (2529036)

Formula C₂₈H₃₇N₂O₃

MW 449.61

InChIKey RBRHMGMGSKGYMR-AHJMLZIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 11

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 6.12

logP 6.4962

PSA 45.02

MR 140.385

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.1922

PM7_Total_Energy_ev -5190.12782

PM7_Electronic_Energy_ev -48508.69122

PM7_Dipole_Debye 18.23188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.507

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 495.84

PM7_COSMO_Volue_cubic_ang 576.42

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 10.507

PM7_Energy_Gap_ev 6.953

PM7_Global_Hardness_ev 3.4765

PM7_Global_Softness_ev 0.2876456205954264

PM7_Chemical_Potential_ev -7.0305

PM7_Electronigativity_ev 7.0305

PM7_Back_Donation_Energy_ev -0.869125

PM7_Electrophilicity_ev 7.1088638357543505

OPENEYE_Name 4-(2-piperidin-1-ium-1-ylethoxy)-6-propoxy-2-(4-propoxyphenyl)quinoline

SMILES c1cc(ccc1c2cc(c3cc(ccc3n2)OCCC)OCC[NH+]4CCCCC4)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCC2)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/p+1/fC28H37N2O3/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;6.5087,-5.2927,0;5.5247,-5.1144,0;7.1595,-4.5333,0;5.1881,-4.1673,0;6.8229,-3.5862,0;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;5.8354,-3.3984,0;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;6.9396,-5.5463,0;6.3347,-5.7614,0;5.5219,-5.6144,0;5.0318,-5.198,0;7.5946,-4.287,0;7.4773,-4.9194,0;4.7537,-4.4149,0;4.868,-3.7831,0;6.8286,-3.0862,0;7.3161,-3.5041,0;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;6.0109,-2.9302,0;

Duplicates CHEMBL5187141_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p7.sdf

Formula	C₂₈H₃₇N₂O₃
MW	449.61
InChIKey	RBRHMGMGSKGYMR-AHJMLZIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	11
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	6.12
logP	6.4962
PSA	45.02
MR	140.385
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.1922
PM7_Total_Energy_ev	-5190.12782
PM7_Electronic_Energy_ev	-48508.69122
PM7_Dipole_Debye	18.23188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.507
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	495.84
PM7_COSMO_Volue_cubic_ang	576.42
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	10.507
PM7_Energy_Gap_ev	6.953
PM7_Global_Hardness_ev	3.4765
PM7_Global_Softness_ev	0.2876456205954264
PM7_Chemical_Potential_ev	-7.0305
PM7_Electronigativity_ev	7.0305
PM7_Back_Donation_Energy_ev	-0.869125
PM7_Electrophilicity_ev	7.1088638357543505
OPENEYE_Name	4-(2-piperidin-1-ium-1-ylethoxy)-6-propoxy-2-(4-propoxyphenyl)quinoline
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)OCCC)OCC[NH+]4CCCCC4)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCC2)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/p+1/fC28H37N2O3/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;6.5087,-5.2927,0;5.5247,-5.1144,0;7.1595,-4.5333,0;5.1881,-4.1673,0;6.8229,-3.5862,0;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;5.8354,-3.3984,0;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;6.9396,-5.5463,0;6.3347,-5.7614,0;5.5219,-5.6144,0;5.0318,-5.198,0;7.5946,-4.287,0;7.4773,-4.9194,0;4.7537,-4.4149,0;4.868,-3.7831,0;6.8286,-3.0862,0;7.3161,-3.5041,0;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;6.0109,-2.9302,0;
Duplicates	CHEMBL5187141_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187141_p7.sdf