CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193402_p0 (2535898)

Formula C₂₁H₃₀N₄O₃

MW 386.49

InChIKey RXNZKWRSWQWERQ-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 3.0579

PSA 75.72

MR 114.994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.06915

PM7_Total_Energy_ev -4614.35688

PM7_Electronic_Energy_ev -38760.61714

PM7_Dipole_Debye 6.53629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.081

PM7_LUMO_Energy_ev -0.468

PM7_COSMO_Area_square_ang 430.03

PM7_COSMO_Volue_cubic_ang 482.33

PM7_Electron_Affinity_ev 0.468

PM7_Ionization_Energy_ev 8.081

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.2745

PM7_Electronigativity_ev 4.2745

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 2.4000197359779323

OPENEYE_Name ~{N}-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-4-quinolyl]amino]ethyl]acetamide

SMILES c1cnc2cc(c(cc2c1NCCNC(=O)C)OC)OCCCN3CCCC3

Canonical_SMILES COc1cc2c(NCCNC(=O)C)ccnc2cc1OCCCN1CCCC1

InChI 1/C21H30N4O3/c1-16(26)22-8-9-24-18-6-7-23-19-15-21(20(27-2)14-17(18)19)28-13-5-12-25-10-3-4-11-25/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,22,26)(H,23,24)/f/h22,24H

InChI_3D 1S/C21H30N4O3/c1-16(26)22-8-9-24-18-6-7-23-19-15-21(20(27-2)14-17(18)19)28-13-5-12-25-10-3-4-11-25/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,22,26)(H,23,24)

AuxInfo 1/1/N:15,16,11,12,17,1,4,20,19,13,14,18,21,2,3,10,5,7,6,8,9,25,22,24,23,26,27,28/E:(3,4)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;;s11;s11;s12;s10;;;s17;;s19;s17;s4d6;s13s14s18;s7s19;s10s20;d10;s8s16;s9s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;6.0568,-2.5246,0;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;6.0624,-1.5246,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;3.4615,-2.0101,0;4.3248,-2.5149,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.3257,-.5039,0;2.5983,-1.5053,0;5.188,-3.0197,0;6.92,-3.0294,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;6.5624,-1.5274,0;5.5624,-1.5218,0;6.0652,-1.0246,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.5772,-2.0833,0;4.0724,-2.9465,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1639,-1.7529,0;5.1852,-3.5197,0;

Duplicates CHEMBL5193402_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193402_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193402_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193402_p0.sdf

Formula	C₂₁H₃₀N₄O₃
MW	386.49
InChIKey	RXNZKWRSWQWERQ-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	3.0579
PSA	75.72
MR	114.994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.06915
PM7_Total_Energy_ev	-4614.35688
PM7_Electronic_Energy_ev	-38760.61714
PM7_Dipole_Debye	6.53629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.081
PM7_LUMO_Energy_ev	-0.468
PM7_COSMO_Area_square_ang	430.03
PM7_COSMO_Volue_cubic_ang	482.33
PM7_Electron_Affinity_ev	0.468
PM7_Ionization_Energy_ev	8.081
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.2745
PM7_Electronigativity_ev	4.2745
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	2.4000197359779323
OPENEYE_Name	~{N}-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-4-quinolyl]amino]ethyl]acetamide
SMILES	c1cnc2cc(c(cc2c1NCCNC(=O)C)OC)OCCCN3CCCC3
Canonical_SMILES	COc1cc2c(NCCNC(=O)C)ccnc2cc1OCCCN1CCCC1
InChI	1/C21H30N4O3/c1-16(26)22-8-9-24-18-6-7-23-19-15-21(20(27-2)14-17(18)19)28-13-5-12-25-10-3-4-11-25/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,22,26)(H,23,24)/f/h22,24H
InChI_3D	1S/C21H30N4O3/c1-16(26)22-8-9-24-18-6-7-23-19-15-21(20(27-2)14-17(18)19)28-13-5-12-25-10-3-4-11-25/h6-7,14-15H,3-5,8-13H2,1-2H3,(H,22,26)(H,23,24)
AuxInfo	1/1/N:15,16,11,12,17,1,4,20,19,13,14,18,21,2,3,10,5,7,6,8,9,25,22,24,23,26,27,28/E:(3,4)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3s5;s1d5;d2;d3s8;;;s11;s11;s12;s10;;;s17;;s19;s17;s4d6;s13s14s18;s7s19;s10s20;d10;s8s16;s9s21;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;6.0568,-2.5246,0;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;6.0624,-1.5246,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;3.4615,-2.0101,0;4.3248,-2.5149,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.3257,-.5039,0;2.5983,-1.5053,0;5.188,-3.0197,0;6.92,-3.0294,0;-.8653,-.5013,0;-.8675,1.5063,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;6.5624,-1.5274,0;5.5624,-1.5218,0;6.0652,-1.0246,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.5772,-2.0833,0;4.0724,-2.9465,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1639,-1.7529,0;5.1852,-3.5197,0;
Duplicates	CHEMBL5193402_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193402_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193402_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193402_p0.sdf