CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109787_s0_p0_t1 (10546)

Formula C₂₇H₃₀N₅O₄

MW 488.57

InChIKey GAJLCVIQCPUCOK-NUXNYNDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 4.5713

PSA 121.44

MR 142.3

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.23151

PM7_Total_Energy_ev -5820.84174

PM7_Electronic_Energy_ev -51168.97623

PM7_Dipole_Debye 27.12454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.846

PM7_LUMO_Energy_ev -3.993

PM7_COSMO_Area_square_ang 508.07

PM7_COSMO_Volue_cubic_ang 582.81

PM7_Electron_Affinity_ev 3.993

PM7_Ionization_Energy_ev 10.846

PM7_Energy_Gap_ev 6.853

PM7_Global_Hardness_ev 3.4265

PM7_Global_Softness_ev 0.29184298847220197

PM7_Chemical_Potential_ev -7.4195

PM7_Electronigativity_ev 7.4195

PM7_Back_Donation_Energy_ev -0.856625

PM7_Electrophilicity_ev 8.032829454253612

OPENEYE_Name (~{S})-[(2~{R})-5-hydroxytetralin-2-yl]-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl]-propyl-ammonium

SMILES c1cc2c(c(c1)O)CCC(C2)[NH+](CCc3ccc(cc3)Nc4ccc(c5c4non5)N(=O)=O)CCC

Canonical_SMILES CCC[N@H+]([C@@H]1CCc2c(C1)cccc2O)CCc1ccc(cc1)Nc1ccc(c2c1non2)N(=O)=O

InChI 1/C27H29N5O4/c1-2-15-31(21-10-11-22-19(17-21)4-3-5-25(22)33)16-14-18-6-8-20(9-7-18)28-23-12-13-24(32(34)35)27-26(23)29-36-30-27/h3-9,12-13,21,28,33H,2,10-11,14-17H2,1H3/p+1/fC27H30N5O4/h31H/q+1

InChI_3D 1S/C27H29N5O4/c1-2-15-31(21-10-11-22-19(17-21)4-3-5-25(22)33)16-14-18-6-8-20(9-7-18)28-23-12-13-24(32(34)35)27-26(23)29-36-30-27/h3-9,12-13,21,28,33H,2,10-11,14-17H2,1H3/p+1/t21-/m1/s1

AuxInfo 1/1/N:23,25,1,2,9,3,4,5,6,21,20,7,8,24,27,26,19,12,10,15,22,11,16,17,18,13,14,30,28,29,32,31,36,33,34,35/E:(6,7)(8,9)(34,35)/F:m/E:m/CRV:32.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1;s2;d10;s3d4;;s13;s5d6;d7s13;d8s14;d9s11;s10;s11;s20;s19s21;;s12;s23;s24;s25;d13;d14;s15s16;s17;s22s26s27;d31;d31;s28s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s32;s36;/rC:11.0188,3.9733,0;10.076,4.3228,0;4.1275,2.3881,0;3.26,3.8906,0;3.257,1.8855,0;2.3895,3.388,0;;0,-1.0058,0;11.1934,2.9829,0;9.3094,3.672,0;9.4827,2.6814,0;4.1246,3.3881,0;1.736,0,0;1.736,-1.0071,0;2.3835,2.3829,0;.868,.5079,0;.868,-1.5037,0;10.4251,2.342,0;8.3692,4.0208,0;8.7157,2.0396,0;7.771,2.3819,0;7.5977,3.3726,0;6.5887,7.1202,0;4.9906,3.8881,0;7.0887,6.2541,0;5.8567,4.3881,0;7.5887,5.3881,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;.8674,-2.5037,0;6.7227,4.8881,0;1.7332,-3.0042,0;.0011,-3.0032,0;3.2858,-.5036,0;10.599,1.3572,0;11.4028,4.2936,0;9.9892,4.8152,0;4.5609,2.1387,0;3.2607,4.3906,0;3.2585,1.3855,0;1.9572,3.6393,0;-.4337,.2487,0;-.4327,-1.2564,0;11.663,2.8112,0;8.6208,4.4528,0;7.9867,4.3428,0;8.4659,1.6064,0;9.0986,1.718,0;7.271,2.3821,0;7.6844,1.8894,0;7.1277,3.2019,0;6.1557,6.8702,0;7.0217,7.3702,0;6.3387,7.5532,0;4.7406,4.3211,0;5.2406,3.4551,0;7.5217,6.5041,0;6.6557,6.0041,0;5.6067,4.8211,0;6.1067,3.9551,0;7.8387,4.9551,0;8.0217,5.6381,0;.435,1.7579,0;6.4727,5.3211,0;10.216,1.0357,0;

Duplicates CHEMBL109787_s0_p0_t1;CHEMBL109787_s0_p7_t0;CHEMBL109787_s0_p7_t1;CHEMBL113196_p0_t1;CHEMBL113196_p7_t0;CHEMBL113196_p7_t1;CHEMBL113527_p0_t1;CHEMBL113527_p7_t0;CHEMBL113527_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t1.sdf

Formula	C₂₇H₃₀N₅O₄
MW	488.57
InChIKey	GAJLCVIQCPUCOK-NUXNYNDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	4.5713
PSA	121.44
MR	142.3
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.23151
PM7_Total_Energy_ev	-5820.84174
PM7_Electronic_Energy_ev	-51168.97623
PM7_Dipole_Debye	27.12454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.846
PM7_LUMO_Energy_ev	-3.993
PM7_COSMO_Area_square_ang	508.07
PM7_COSMO_Volue_cubic_ang	582.81
PM7_Electron_Affinity_ev	3.993
PM7_Ionization_Energy_ev	10.846
PM7_Energy_Gap_ev	6.853
PM7_Global_Hardness_ev	3.4265
PM7_Global_Softness_ev	0.29184298847220197
PM7_Chemical_Potential_ev	-7.4195
PM7_Electronigativity_ev	7.4195
PM7_Back_Donation_Energy_ev	-0.856625
PM7_Electrophilicity_ev	8.032829454253612
OPENEYE_Name	(~{S})-[(2~{R})-5-hydroxytetralin-2-yl]-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl]-propyl-ammonium
SMILES	c1cc2c(c(c1)O)CCC(C2)[NH+](CCc3ccc(cc3)Nc4ccc(c5c4non5)N(=O)=O)CCC
Canonical_SMILES	CCC[N@H+]([C@@H]1CCc2c(C1)cccc2O)CCc1ccc(cc1)Nc1ccc(c2c1non2)N(=O)=O
InChI	1/C27H29N5O4/c1-2-15-31(21-10-11-22-19(17-21)4-3-5-25(22)33)16-14-18-6-8-20(9-7-18)28-23-12-13-24(32(34)35)27-26(23)29-36-30-27/h3-9,12-13,21,28,33H,2,10-11,14-17H2,1H3/p+1/fC27H30N5O4/h31H/q+1
InChI_3D	1S/C27H29N5O4/c1-2-15-31(21-10-11-22-19(17-21)4-3-5-25(22)33)16-14-18-6-8-20(9-7-18)28-23-12-13-24(32(34)35)27-26(23)29-36-30-27/h3-9,12-13,21,28,33H,2,10-11,14-17H2,1H3/p+1/t21-/m1/s1
AuxInfo	1/1/N:23,25,1,2,9,3,4,5,6,21,20,7,8,24,27,26,19,12,10,15,22,11,16,17,18,13,14,30,28,29,32,31,36,33,34,35/E:(6,7)(8,9)(34,35)/F:m/E:m/CRV:32.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1;s2;d10;s3d4;;s13;s5d6;d7s13;d8s14;d9s11;s10;s11;s20;s19s21;;s12;s23;s24;s25;d13;d14;s15s16;s17;s22s26s27;d31;d31;s28s29;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s32;s36;/rC:11.0188,3.9733,0;10.076,4.3228,0;4.1275,2.3881,0;3.26,3.8906,0;3.257,1.8855,0;2.3895,3.388,0;;0,-1.0058,0;11.1934,2.9829,0;9.3094,3.672,0;9.4827,2.6814,0;4.1246,3.3881,0;1.736,0,0;1.736,-1.0071,0;2.3835,2.3829,0;.868,.5079,0;.868,-1.5037,0;10.4251,2.342,0;8.3692,4.0208,0;8.7157,2.0396,0;7.771,2.3819,0;7.5977,3.3726,0;6.5887,7.1202,0;4.9906,3.8881,0;7.0887,6.2541,0;5.8567,4.3881,0;7.5887,5.3881,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;.8674,-2.5037,0;6.7227,4.8881,0;1.7332,-3.0042,0;.0011,-3.0032,0;3.2858,-.5036,0;10.599,1.3572,0;11.4028,4.2936,0;9.9892,4.8152,0;4.5609,2.1387,0;3.2607,4.3906,0;3.2585,1.3855,0;1.9572,3.6393,0;-.4337,.2487,0;-.4327,-1.2564,0;11.663,2.8112,0;8.6208,4.4528,0;7.9867,4.3428,0;8.4659,1.6064,0;9.0986,1.718,0;7.271,2.3821,0;7.6844,1.8894,0;7.1277,3.2019,0;6.1557,6.8702,0;7.0217,7.3702,0;6.3387,7.5532,0;4.7406,4.3211,0;5.2406,3.4551,0;7.5217,6.5041,0;6.6557,6.0041,0;5.6067,4.8211,0;6.1067,3.9551,0;7.8387,4.9551,0;8.0217,5.6381,0;.435,1.7579,0;6.4727,5.3211,0;10.216,1.0357,0;
Duplicates	CHEMBL109787_s0_p0_t1;CHEMBL109787_s0_p7_t0;CHEMBL109787_s0_p7_t1;CHEMBL113196_p0_t1;CHEMBL113196_p7_t0;CHEMBL113196_p7_t1;CHEMBL113527_p0_t1;CHEMBL113527_p7_t0;CHEMBL113527_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t1.sdf