CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102007_s0_p7 (2159)

Formula C₂₁H₃₅N₅O₂

MW 389.54

InChIKey GVHGVTLGBAHIPI-LOLXTBHONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 1.4268

PSA 118.53

MR 116.543

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 264.0887

PM7_Total_Energy_ev -4559.15826

PM7_Electronic_Energy_ev -42998.64791

PM7_Dipole_Debye 24.43033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.797

PM7_LUMO_Energy_ev -6.161

PM7_COSMO_Area_square_ang 399.06

PM7_COSMO_Volue_cubic_ang 508.1

PM7_Electron_Affinity_ev 6.161

PM7_Ionization_Energy_ev 12.797

PM7_Energy_Gap_ev 6.636

PM7_Global_Hardness_ev 3.318

PM7_Global_Softness_ev 0.3013863773357444

PM7_Chemical_Potential_ev -9.479

PM7_Electronigativity_ev 9.479

PM7_Back_Donation_Energy_ev -0.8295

PM7_Electrophilicity_ev 13.540000150693189

OPENEYE_Name [(5~{S})-5-azaniumyl-6-[[(4~{R})-4-[(6-methoxy-8-quinolyl)amino]pentyl]amino]-6-oxo-hexyl]ammonium

SMILES c1cc2cc(cc(c2nc1)NC(C)CCCNC(=O)C(CCCC[NH3+])[NH3+])OC

Canonical_SMILES COc1cc(N[C@@H](CCCNC(=O)[C@H](CCCC[NH3+])[NH3+])C)c2c(c1)cccn2

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)/p+2/fC21H35N5O2/h22-23,25H/q+2

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)/p+2/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:63cCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s24;/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;.2726,9.2147,0;-.5934,9.7147,0;1.0047,4.7506,0;1.1386,8.7147,0;.5047,3.8845,0;-1.4594,10.2147,0;1.5047,5.6166,0;2.0047,8.2147,0;.0047,3.0185,0;2.6125,1.5125,0;-2.3255,10.7147,0;2.8707,7.7147,0;.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;.5226,9.6477,0;.0226,8.7816,0;-.8434,9.2816,0;-.3434,10.1477,0;.5717,5.0006,0;1.4377,4.5006,0;1.3886,9.1477,0;.8886,8.2816,0;.0717,4.1345,0;.9377,3.6345,0;-1.7094,9.7816,0;-1.2094,10.6477,0;1.0717,5.8666,0;1.9377,5.3666,0;2.2547,8.6477,0;-.2453,2.5855,0;-2.5755,10.2816,0;-2.0755,11.1477,0;3.1207,8.1477,0;2.6207,7.2816,0;1.3037,2.7685,0;2.5047,6.4826,0;-2.7585,10.9647,0;3.3037,7.4647,0;

Duplicates CHEMBL102007_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p7.sdf

Formula	C₂₁H₃₅N₅O₂
MW	389.54
InChIKey	GVHGVTLGBAHIPI-LOLXTBHONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	1.4268
PSA	118.53
MR	116.543
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	264.0887
PM7_Total_Energy_ev	-4559.15826
PM7_Electronic_Energy_ev	-42998.64791
PM7_Dipole_Debye	24.43033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.797
PM7_LUMO_Energy_ev	-6.161
PM7_COSMO_Area_square_ang	399.06
PM7_COSMO_Volue_cubic_ang	508.1
PM7_Electron_Affinity_ev	6.161
PM7_Ionization_Energy_ev	12.797
PM7_Energy_Gap_ev	6.636
PM7_Global_Hardness_ev	3.318
PM7_Global_Softness_ev	0.3013863773357444
PM7_Chemical_Potential_ev	-9.479
PM7_Electronigativity_ev	9.479
PM7_Back_Donation_Energy_ev	-0.8295
PM7_Electrophilicity_ev	13.540000150693189
OPENEYE_Name	[(5~{S})-5-azaniumyl-6-[[(4~{R})-4-[(6-methoxy-8-quinolyl)amino]pentyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1cc2cc(cc(c2nc1)NC(C)CCCNC(=O)C(CCCC[NH3+])[NH3+])OC
Canonical_SMILES	COc1cc(N[C@@H](CCCNC(=O)[C@H](CCCC[NH3+])[NH3+])C)c2c(c1)cccn2
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)/p+2/fC21H35N5O2/h22-23,25H/q+2
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)/p+2/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:63cCCCCCCCCCCCCCCCCCCCCCNN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s24;/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;.2726,9.2147,0;-.5934,9.7147,0;1.0047,4.7506,0;1.1386,8.7147,0;.5047,3.8845,0;-1.4594,10.2147,0;1.5047,5.6166,0;2.0047,8.2147,0;.0047,3.0185,0;2.6125,1.5125,0;-2.3255,10.7147,0;2.8707,7.7147,0;.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;.5226,9.6477,0;.0226,8.7816,0;-.8434,9.2816,0;-.3434,10.1477,0;.5717,5.0006,0;1.4377,4.5006,0;1.3886,9.1477,0;.8886,8.2816,0;.0717,4.1345,0;.9377,3.6345,0;-1.7094,9.7816,0;-1.2094,10.6477,0;1.0717,5.8666,0;1.9377,5.3666,0;2.2547,8.6477,0;-.2453,2.5855,0;-2.5755,10.2816,0;-2.0755,11.1477,0;3.1207,8.1477,0;2.6207,7.2816,0;1.3037,2.7685,0;2.5047,6.4826,0;-2.7585,10.9647,0;3.3037,7.4647,0;
Duplicates	CHEMBL102007_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102007_s0_p7.sdf