CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109843_s0_p7 (10608)

Formula C₂₀H₂₄NO₄

MW 342.41

InChIKey HUPOJGQXYGBNCR-QNTNWSCMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.4872

PSA 97.53

MR 97.7854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.07973

PM7_Total_Energy_ev -4141.95697

PM7_Electronic_Energy_ev -32033.75538

PM7_Dipole_Debye 7.697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.266

PM7_LUMO_Energy_ev -3.524

PM7_COSMO_Area_square_ang 358.45

PM7_COSMO_Volue_cubic_ang 406.87

PM7_Electron_Affinity_ev 3.524

PM7_Ionization_Energy_ev 11.266

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -7.395

PM7_Electronigativity_ev 7.395

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 7.063552699560837

OPENEYE_Name [(2~{R})-5,6-dihydroxytetralin-2-yl]-[(2~{R})-6,7-dihydroxytetralin-2-yl]ammonium

SMILES c1cc(c(c2c1CC(CC2)[NH2+]C3Cc4cc(c(cc4CC3)O)O)O)O

Canonical_SMILES Oc1cc2C[C@@H](CCc2cc1O)[NH2+][C@@H]1CCc2c(C1)ccc(c2O)O

InChI 1/C20H23NO4/c22-17-6-2-12-7-15(4-5-16(12)20(17)25)21-14-3-1-11-9-18(23)19(24)10-13(11)8-14/h2,6,9-10,14-15,21-25H,1,3-5,7-8H2/p+1/fC20H24NO4/h21H/q+1

InChI_3D 1S/C20H23NO4/c22-17-6-2-12-7-15(4-5-16(12)20(17)25)21-14-3-1-11-9-18(23)19(24)10-13(11)8-14/h2,6,9-10,14-15,21-25H,1,3-5,7-8H2/p+1/t14-,15-/m1/s1

AuxInfo 1/1/N:14,1,17,18,16,2,13,15,3,4,6,5,7,20,19,8,9,10,11,12,21,22,23,24,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s7;s8;s14;s16;s13s18;s15s17;s19s20;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s21;/rC:.8679,1.5135,0;0,1.0057,0;7.2764,5.8024,0;7.2764,3.7911,0;1.7358,1.0057,0;6.4072,5.3046,0;6.4085,4.2989,0;1.7371,0,0;;8.1443,5.3046,0;8.1443,4.2989,0;.8679,-.4978,0;2.6012,1.5124,0;5.5405,5.8035,0;5.5431,3.7922,0;2.6038,-.4989,0;4.6695,5.3024,0;3.4748,.0022,0;3.4735,1.0079,0;4.6708,4.2967,0;4.0722,2.6523,0;-.8653,-.5012,0;9.0096,5.8059,0;9.0118,3.8014,0;.8676,-1.4978,0;.8679,2.0135,0;-.4337,1.2544,0;7.2766,6.3024,0;7.2764,3.2911,0;2.2783,1.8942,0;2.922,1.8959,0;5.2193,6.1867,0;5.8618,6.1867,0;5.866,3.4104,0;5.2223,3.4087,0;2.925,-.8821,0;2.2825,-.882,0;4.1771,5.2154,0;4.4988,5.7724,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.1784,4.3833,0;3.6023,2.8234,0;-.8646,-1.0012,0;9.0089,6.3059,0;9.4441,4.0527,0;1.3005,-1.7479,0;4.542,2.4813,0;

Duplicates CHEMBL109843_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p7.sdf

Formula	C₂₀H₂₄NO₄
MW	342.41
InChIKey	HUPOJGQXYGBNCR-QNTNWSCMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.4872
PSA	97.53
MR	97.7854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.07973
PM7_Total_Energy_ev	-4141.95697
PM7_Electronic_Energy_ev	-32033.75538
PM7_Dipole_Debye	7.697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.266
PM7_LUMO_Energy_ev	-3.524
PM7_COSMO_Area_square_ang	358.45
PM7_COSMO_Volue_cubic_ang	406.87
PM7_Electron_Affinity_ev	3.524
PM7_Ionization_Energy_ev	11.266
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-7.395
PM7_Electronigativity_ev	7.395
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	7.063552699560837
OPENEYE_Name	[(2~{R})-5,6-dihydroxytetralin-2-yl]-[(2~{R})-6,7-dihydroxytetralin-2-yl]ammonium
SMILES	c1cc(c(c2c1CC(CC2)[NH2+]C3Cc4cc(c(cc4CC3)O)O)O)O
Canonical_SMILES	Oc1cc2C[C@@H](CCc2cc1O)[NH2+][C@@H]1CCc2c(C1)ccc(c2O)O
InChI	1/C20H23NO4/c22-17-6-2-12-7-15(4-5-16(12)20(17)25)21-14-3-1-11-9-18(23)19(24)10-13(11)8-14/h2,6,9-10,14-15,21-25H,1,3-5,7-8H2/p+1/fC20H24NO4/h21H/q+1
InChI_3D	1S/C20H23NO4/c22-17-6-2-12-7-15(4-5-16(12)20(17)25)21-14-3-1-11-9-18(23)19(24)10-13(11)8-14/h2,6,9-10,14-15,21-25H,1,3-5,7-8H2/p+1/t14-,15-/m1/s1
AuxInfo	1/1/N:14,1,17,18,16,2,13,15,3,4,6,5,7,20,19,8,9,10,11,12,21,22,23,24,25/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s7;s8;s14;s16;s13s18;s15s17;s19s20;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s21;/rC:.8679,1.5135,0;0,1.0057,0;7.2764,5.8024,0;7.2764,3.7911,0;1.7358,1.0057,0;6.4072,5.3046,0;6.4085,4.2989,0;1.7371,0,0;;8.1443,5.3046,0;8.1443,4.2989,0;.8679,-.4978,0;2.6012,1.5124,0;5.5405,5.8035,0;5.5431,3.7922,0;2.6038,-.4989,0;4.6695,5.3024,0;3.4748,.0022,0;3.4735,1.0079,0;4.6708,4.2967,0;4.0722,2.6523,0;-.8653,-.5012,0;9.0096,5.8059,0;9.0118,3.8014,0;.8676,-1.4978,0;.8679,2.0135,0;-.4337,1.2544,0;7.2766,6.3024,0;7.2764,3.2911,0;2.2783,1.8942,0;2.922,1.8959,0;5.2193,6.1867,0;5.8618,6.1867,0;5.866,3.4104,0;5.2223,3.4087,0;2.925,-.8821,0;2.2825,-.882,0;4.1771,5.2154,0;4.4988,5.7724,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;4.1784,4.3833,0;3.6023,2.8234,0;-.8646,-1.0012,0;9.0089,6.3059,0;9.4441,4.0527,0;1.3005,-1.7479,0;4.542,2.4813,0;
Duplicates	CHEMBL109843_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p7.sdf