CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187029_p0 (2528908)

Formula C₂₃H₂₇N₃O₃

MW 393.48

InChIKey FAUQUDLQMVCUDE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.8948

PSA 63.69

MR 114.334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.41475

PM7_Total_Energy_ev -4632.52686

PM7_Electronic_Energy_ev -41640.6082

PM7_Dipole_Debye 2.70169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 388.48

PM7_COSMO_Volue_cubic_ang 501.66

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 7.174

PM7_Global_Hardness_ev 3.587

PM7_Global_Softness_ev 0.2787844995818233

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -0.89675

PM7_Electrophilicity_ev 3.2384165040423754

OPENEYE_Name ~{N}-[3-[(3,4-dimethoxyphenyl)methyl-methyl-amino]propyl]quinoline-2-carboxamide

SMILES c1ccc2c(c1)ccc(n2)C(=O)NCCCN(C)Cc3ccc(c(c3)OC)OC

Canonical_SMILES COc1ccc(cc1OC)CN(CCCNC(=O)c1ccc2c(n1)cccc2)C

InChI 1/C23H27N3O3/c1-26(16-17-9-12-21(28-2)22(15-17)29-3)14-6-13-24-23(27)20-11-10-18-7-4-5-8-19(18)25-20/h4-5,7-12,15H,6,13-14,16H2,1-3H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H27N3O3/c1-26(16-17-9-12-21(28-2)22(15-17)29-3)14-6-13-24-23(27)20-11-10-18-7-4-5-8-19(18)25-20/h4-5,7-12,15H,6,13-14,16H2,1-3H3,(H,24,27)

AuxInfo 1/1/N:17,18,19,1,2,21,3,6,5,4,8,7,22,23,9,20,11,10,12,15,13,14,16,25,24,26,27,28,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;d3s4;s5d9;d6s10;s7;s9d13;s8;s15;;;;s11;;s21;s21;s12d15;s16s22;s17s20s23;d16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;9.5702,5.4703,0;.8707,1.5185,0;9.5799,6.4703,0;3.4805,-.0073,0;7.8351,5.4821,0;1.7371,0,0;8.7022,4.9736,0;1.7414,1.0089,0;8.7128,6.9788,0;7.836,6.4873,0;3.4848,1.0014,0;4.3535,1.4968,0;9.5549,2.469,0;9.5934,8.4703,0;6.104,6.499,0;8.6969,3.9736,0;6.9542,1.9829,0;6.0855,1.4875,0;7.8229,2.4783,0;2.6125,1.5125,0;5.2168,.9922,0;8.6915,2.9737,0;4.3588,2.4968,0;8.7225,7.9787,0;6.9734,6.9931,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;10.0015,5.2173,0;.8707,2.0185,0;10.0149,6.7167,0;3.9121,-.2597,0;7.4011,5.2338,0;9.3026,2.0374,0;9.8072,2.9007,0;9.9866,2.2167,0;9.8391,8.0348,0;9.3476,8.9057,0;10.0288,8.716,0;6.351,6.0643,0;5.8569,6.9337,0;5.6693,6.252,0;8.1969,3.9763,0;9.1969,3.971,0;7.2019,1.5486,0;6.7065,2.4173,0;5.8378,1.9219,0;6.3332,1.0532,0;8.0706,2.0439,0;7.5752,2.9126,0;5.2142,.4922,0;

Duplicates CHEMBL5187029_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p0.sdf

Formula	C₂₃H₂₇N₃O₃
MW	393.48
InChIKey	FAUQUDLQMVCUDE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.8948
PSA	63.69
MR	114.334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.41475
PM7_Total_Energy_ev	-4632.52686
PM7_Electronic_Energy_ev	-41640.6082
PM7_Dipole_Debye	2.70169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	388.48
PM7_COSMO_Volue_cubic_ang	501.66
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	7.174
PM7_Global_Hardness_ev	3.587
PM7_Global_Softness_ev	0.2787844995818233
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-0.89675
PM7_Electrophilicity_ev	3.2384165040423754
OPENEYE_Name	~{N}-[3-[(3,4-dimethoxyphenyl)methyl-methyl-amino]propyl]quinoline-2-carboxamide
SMILES	c1ccc2c(c1)ccc(n2)C(=O)NCCCN(C)Cc3ccc(c(c3)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)CN(CCCNC(=O)c1ccc2c(n1)cccc2)C
InChI	1/C23H27N3O3/c1-26(16-17-9-12-21(28-2)22(15-17)29-3)14-6-13-24-23(27)20-11-10-18-7-4-5-8-19(18)25-20/h4-5,7-12,15H,6,13-14,16H2,1-3H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H27N3O3/c1-26(16-17-9-12-21(28-2)22(15-17)29-3)14-6-13-24-23(27)20-11-10-18-7-4-5-8-19(18)25-20/h4-5,7-12,15H,6,13-14,16H2,1-3H3,(H,24,27)
AuxInfo	1/1/N:17,18,19,1,2,21,3,6,5,4,8,7,22,23,9,20,11,10,12,15,13,14,16,25,24,26,27,28,29/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;d3s4;s5d9;d6s10;s7;s9d13;s8;s15;;;;s11;;s21;s21;s12d15;s16s22;s17s20s23;d16;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;9.5702,5.4703,0;.8707,1.5185,0;9.5799,6.4703,0;3.4805,-.0073,0;7.8351,5.4821,0;1.7371,0,0;8.7022,4.9736,0;1.7414,1.0089,0;8.7128,6.9788,0;7.836,6.4873,0;3.4848,1.0014,0;4.3535,1.4968,0;9.5549,2.469,0;9.5934,8.4703,0;6.104,6.499,0;8.6969,3.9736,0;6.9542,1.9829,0;6.0855,1.4875,0;7.8229,2.4783,0;2.6125,1.5125,0;5.2168,.9922,0;8.6915,2.9737,0;4.3588,2.4968,0;8.7225,7.9787,0;6.9734,6.9931,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;10.0015,5.2173,0;.8707,2.0185,0;10.0149,6.7167,0;3.9121,-.2597,0;7.4011,5.2338,0;9.3026,2.0374,0;9.8072,2.9007,0;9.9866,2.2167,0;9.8391,8.0348,0;9.3476,8.9057,0;10.0288,8.716,0;6.351,6.0643,0;5.8569,6.9337,0;5.6693,6.252,0;8.1969,3.9763,0;9.1969,3.971,0;7.2019,1.5486,0;6.7065,2.4173,0;5.8378,1.9219,0;6.3332,1.0532,0;8.0706,2.0439,0;7.5752,2.9126,0;5.2142,.4922,0;
Duplicates	CHEMBL5187029_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187029_p0.sdf