CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109787_s0_p0_t0 (10545)

Formula C₂₇H₂₉N₅O₄

MW 487.56

InChIKey GAJLCVIQCPUCOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 5.8798

PSA 124.08

MR 139.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.36835

PM7_Total_Energy_ev -5813.67532

PM7_Electronic_Energy_ev -50909.19037

PM7_Dipole_Debye 9.25072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -2.312

PM7_COSMO_Area_square_ang 506.05

PM7_COSMO_Volue_cubic_ang 579.37

PM7_Electron_Affinity_ev 2.312

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 6.635

PM7_Global_Hardness_ev 3.3175

PM7_Global_Softness_ev 0.30143180105501133

PM7_Chemical_Potential_ev -5.6295

PM7_Electronigativity_ev 5.6295

PM7_Back_Donation_Energy_ev -0.829375

PM7_Electrophilicity_ev 4.7763783345893

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

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

Canonical_SMILES CCCN([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

InChI_3D 1S/C27H30N5O4/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,(H,34,35)/t21-/m1/s1

AuxInfo 1/0/N:23,25,1,2,9,3,4,5,6,21,20,7,8,24,27,26,19,12,10,15,22,11,16,17,18,13,14,30,28,29,31,32,36,33,34,35/E:(6,7)(8,9)(34,35)/CRV:32.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22s26s27;s17;s32;d32;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;s36;/rC:-5.9015,.5919,0;-5.552,1.5348,0;-2.3915,2.3881,0;-1.524,3.8906,0;-1.521,1.8855,0;-.6535,3.388,0;;0,-1.0058,0;-6.8919,.4174,0;-6.2028,2.3014,0;-7.1934,2.1281,0;-2.3886,3.3881,0;1.736,0,0;1.736,-1.0071,0;-.6475,2.3829,0;.868,.5079,0;.868,-1.5037,0;-7.5328,1.1857,0;-5.854,3.2416,0;-7.8352,2.8951,0;-7.4929,3.8398,0;-6.5022,4.0131,0;-4.9867,7.8881,0;-3.2546,3.8881,0;-4.9867,6.8881,0;-4.1207,4.3881,0;-4.9867,5.8881,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;-4.9867,4.8881,0;.8674,-2.5037,0;1.7332,-3.0042,0;.0011,-3.0032,0;3.2858,-.5036,0;-8.5176,1.0118,0;-5.5812,.208,0;-5.0596,1.6216,0;-2.8249,2.1387,0;-1.5247,4.3906,0;-1.5225,1.3855,0;-.2212,3.6393,0;-.4337,.2487,0;-.4327,-1.2564,0;-7.0636,-.0522,0;-5.4219,2.9899,0;-5.532,3.6241,0;-8.2683,3.1448,0;-8.1567,2.5122,0;-7.4927,4.3398,0;-7.9853,3.9264,0;-6.6729,4.4831,0;-4.4867,7.8881,0;-5.4867,7.8881,0;-4.9867,8.3881,0;-3.0046,4.3211,0;-3.5046,3.4551,0;-5.4867,6.8881,0;-4.4867,6.8881,0;-3.8707,4.8211,0;-4.3707,3.9551,0;-5.4867,5.8881,0;-4.4867,5.8881,0;1.301,1.7579,0;-8.839,1.3947,0;

Duplicates CHEMBL109787_s0_p0_t0;CHEMBL113196_p0_t0;CHEMBL113527_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t0.sdf

Formula	C₂₇H₂₉N₅O₄
MW	487.56
InChIKey	GAJLCVIQCPUCOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	5.8798
PSA	124.08
MR	139.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.36835
PM7_Total_Energy_ev	-5813.67532
PM7_Electronic_Energy_ev	-50909.19037
PM7_Dipole_Debye	9.25072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-2.312
PM7_COSMO_Area_square_ang	506.05
PM7_COSMO_Volue_cubic_ang	579.37
PM7_Electron_Affinity_ev	2.312
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	6.635
PM7_Global_Hardness_ev	3.3175
PM7_Global_Softness_ev	0.30143180105501133
PM7_Chemical_Potential_ev	-5.6295
PM7_Electronigativity_ev	5.6295
PM7_Back_Donation_Energy_ev	-0.829375
PM7_Electrophilicity_ev	4.7763783345893
OPENEYE_Name	(2~{R})-2-[2-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]phenyl]ethyl-propyl-amino]tetralin-5-ol
SMILES	c1cc2c(c(c1)O)CCC(C2)N(CCc3ccc(cc3)Nc4ccc(c5c4non5)[N+](=O)[O-])CCC
Canonical_SMILES	CCCN([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
InChI_3D	1S/C27H30N5O4/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,(H,34,35)/t21-/m1/s1
AuxInfo	1/0/N:23,25,1,2,9,3,4,5,6,21,20,7,8,24,27,26,19,12,10,15,22,11,16,17,18,13,14,30,28,29,31,32,36,33,34,35/E:(6,7)(8,9)(34,35)/CRV:32.5/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22s26s27;s17;s32;d32;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;s36;/rC:-5.9015,.5919,0;-5.552,1.5348,0;-2.3915,2.3881,0;-1.524,3.8906,0;-1.521,1.8855,0;-.6535,3.388,0;;0,-1.0058,0;-6.8919,.4174,0;-6.2028,2.3014,0;-7.1934,2.1281,0;-2.3886,3.3881,0;1.736,0,0;1.736,-1.0071,0;-.6475,2.3829,0;.868,.5079,0;.868,-1.5037,0;-7.5328,1.1857,0;-5.854,3.2416,0;-7.8352,2.8951,0;-7.4929,3.8398,0;-6.5022,4.0131,0;-4.9867,7.8881,0;-3.2546,3.8881,0;-4.9867,6.8881,0;-4.1207,4.3881,0;-4.9867,5.8881,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;-4.9867,4.8881,0;.8674,-2.5037,0;1.7332,-3.0042,0;.0011,-3.0032,0;3.2858,-.5036,0;-8.5176,1.0118,0;-5.5812,.208,0;-5.0596,1.6216,0;-2.8249,2.1387,0;-1.5247,4.3906,0;-1.5225,1.3855,0;-.2212,3.6393,0;-.4337,.2487,0;-.4327,-1.2564,0;-7.0636,-.0522,0;-5.4219,2.9899,0;-5.532,3.6241,0;-8.2683,3.1448,0;-8.1567,2.5122,0;-7.4927,4.3398,0;-7.9853,3.9264,0;-6.6729,4.4831,0;-4.4867,7.8881,0;-5.4867,7.8881,0;-4.9867,8.3881,0;-3.0046,4.3211,0;-3.5046,3.4551,0;-5.4867,6.8881,0;-4.4867,6.8881,0;-3.8707,4.8211,0;-4.3707,3.9551,0;-5.4867,5.8881,0;-4.4867,5.8881,0;1.301,1.7579,0;-8.839,1.3947,0;
Duplicates	CHEMBL109787_s0_p0_t0;CHEMBL113196_p0_t0;CHEMBL113527_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109787_s0_p0_t0.sdf