CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102007_s0_p0 (2158)

Formula C₂₁H₃₃N₅O₂

MW 387.52

InChIKey GVHGVTLGBAHIPI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 4.261

PSA 115.29

MR 114.027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.95812

PM7_Total_Energy_ev -4546.78416

PM7_Electronic_Energy_ev -41837.21148

PM7_Dipole_Debye 3.38988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.882

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 403.44

PM7_COSMO_Volue_cubic_ang 516.03

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 7.882

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -4.26

PM7_Electronigativity_ev 4.26

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 2.505190502484815

OPENEYE_Name (2~{S})-2,6-diamino-~{N}-[(4~{R})-4-[(6-methoxy-8-quinolyl)amino]pentyl]hexanamide

SMILES c1cc2cc(cc(c2nc1)NC(C)CCCNC(=O)C(CCCCN)N)OC

Canonical_SMILES NCCCC[C@@H](C(=O)NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C)N

InChI 1/C21H33N5O2/c1-15(7-5-12-25-21(27)18(23)9-3-4-10-22)26-19-14-17(28-2)13-16-8-6-11-24-20(16)19/h6,8,11,13-15,18,26H,3-5,7,9-10,12,22-23H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C21H33N5O2/c1-15(7-5-12-25-21(27)18(23)9-3-4-10-22)26-19-14-17(28-2)13-16-8-6-11-24-20(16)19/h6,8,11,13-15,18,26H,3-5,7,9-10,12,22-23H2,1-2H3,(H,25,27)/t15-,18+/m1/s1

AuxInfo 1/1/N:11,12,13,14,15,1,17,2,16,18,5,19,3,4,21,6,9,20,8,7,10,23,24,22,26,25,27,28/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s6;s4d7;s3d4;;;;;s13;;s13;s15;s14;s15;s10s16;s11s17;d5s7;s18;s20;s8s21;s10s19;d10;s9s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s24;s25;s26;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;1.5047,7.3486,0;-.8614,3.5185,0;-.8638,-1.5013,0;3.0047,9.9467,0;3.5047,10.8127,0;1.0047,4.7506,0;2.5047,9.0807,0;.5047,3.8845,0;4.0047,11.6788,0;1.5047,5.6166,0;2.0047,8.2147,0;.0047,3.0185,0;2.6125,1.5125,0;4.5047,12.5448,0;1.1386,8.7147,0;.8707,2.5185,0;2.0047,6.4826,0;.5047,7.3486,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-.6114,3.9515,0;-1.1114,3.0855,0;-1.2944,3.7685,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.4377,9.6967,0;2.5717,10.1967,0;3.9377,10.5627,0;3.0717,11.0627,0;.5717,5.0006,0;1.4377,4.5006,0;2.9377,8.8307,0;2.0717,9.3307,0;.0717,4.1345,0;.9377,3.6345,0;4.4377,11.4288,0;3.5717,11.9288,0;1.0717,5.8666,0;1.9377,5.3666,0;2.4377,7.9647,0;-.2453,2.5855,0;5.0047,12.5448,0;4.2547,12.9778,0;.7056,8.4647,0;1.1386,9.2147,0;1.3037,2.7685,0;2.5047,6.4826,0;

Duplicates CHEMBL102007_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p0.sdf

Formula	C₂₁H₃₃N₅O₂
MW	387.52
InChIKey	GVHGVTLGBAHIPI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	4.261
PSA	115.29
MR	114.027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.95812
PM7_Total_Energy_ev	-4546.78416
PM7_Electronic_Energy_ev	-41837.21148
PM7_Dipole_Debye	3.38988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.882
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	403.44
PM7_COSMO_Volue_cubic_ang	516.03
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	7.882
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-4.26
PM7_Electronigativity_ev	4.26
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	2.505190502484815
OPENEYE_Name	(2~{S})-2,6-diamino-~{N}-[(4~{R})-4-[(6-methoxy-8-quinolyl)amino]pentyl]hexanamide
SMILES	c1cc2cc(cc(c2nc1)NC(C)CCCNC(=O)C(CCCCN)N)OC
Canonical_SMILES	NCCCC[C@@H](C(=O)NCCC[C@H](Nc1cc(OC)cc2c1nccc2)C)N
InChI	1/C21H33N5O2/c1-15(7-5-12-25-21(27)18(23)9-3-4-10-22)26-19-14-17(28-2)13-16-8-6-11-24-20(16)19/h6,8,11,13-15,18,26H,3-5,7,9-10,12,22-23H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C21H33N5O2/c1-15(7-5-12-25-21(27)18(23)9-3-4-10-22)26-19-14-17(28-2)13-16-8-6-11-24-20(16)19/h6,8,11,13-15,18,26H,3-5,7,9-10,12,22-23H2,1-2H3,(H,25,27)/t15-,18+/m1/s1
AuxInfo	1/1/N:11,12,13,14,15,1,17,2,16,18,5,19,3,4,21,6,9,20,8,7,10,23,24,22,26,25,27,28/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s6;s4d7;s3d4;;;;;s13;;s13;s15;s14;s15;s10s16;s11s17;d5s7;s18;s20;s8s21;s10s19;d10;s9s12;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;s24;s24;s25;s26;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;1.5047,7.3486,0;-.8614,3.5185,0;-.8638,-1.5013,0;3.0047,9.9467,0;3.5047,10.8127,0;1.0047,4.7506,0;2.5047,9.0807,0;.5047,3.8845,0;4.0047,11.6788,0;1.5047,5.6166,0;2.0047,8.2147,0;.0047,3.0185,0;2.6125,1.5125,0;4.5047,12.5448,0;1.1386,8.7147,0;.8707,2.5185,0;2.0047,6.4826,0;.5047,7.3486,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-.6114,3.9515,0;-1.1114,3.0855,0;-1.2944,3.7685,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.4377,9.6967,0;2.5717,10.1967,0;3.9377,10.5627,0;3.0717,11.0627,0;.5717,5.0006,0;1.4377,4.5006,0;2.9377,8.8307,0;2.0717,9.3307,0;.0717,4.1345,0;.9377,3.6345,0;4.4377,11.4288,0;3.5717,11.9288,0;1.0717,5.8666,0;1.9377,5.3666,0;2.4377,7.9647,0;-.2453,2.5855,0;5.0047,12.5448,0;4.2547,12.9778,0;.7056,8.4647,0;1.1386,9.2147,0;1.3037,2.7685,0;2.5047,6.4826,0;
Duplicates	CHEMBL102007_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p0.sdf