CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11541_s0_p7 (9272)

Formula C₁₈H₂₄NO₃

MW 302.39

InChIKey YJQZYXCXBBCEAQ-NNUKGEJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 1.7159

PSA 77.3

MR 89.1972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.54496

PM7_Total_Energy_ev -3600.92744

PM7_Electronic_Energy_ev -26753.82142

PM7_Dipole_Debye 10.20579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.481

PM7_LUMO_Energy_ev -3.515

PM7_COSMO_Area_square_ang 343.5

PM7_COSMO_Volue_cubic_ang 393.29

PM7_Electron_Affinity_ev 3.515

PM7_Ionization_Energy_ev 11.481

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -7.498

PM7_Electronigativity_ev 7.498

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 7.057494853125784

OPENEYE_Name [(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[(1~{S})-3-(4-hydroxyphenyl)-1-methyl-propyl]ammonium

SMILES c1cc(ccc1CCC(C)[NH2+]CC(c2ccc(cc2)O)O)O

Canonical_SMILES Oc1ccc(cc1)CC[C@@H]([NH2+]C[C@@H](c1ccc(cc1)O)O)C

InChI 1/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/p+1/fC18H24NO3/h19H/q+1

InChI_3D 1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/p+1/t13-,18-/m0/s1

AuxInfo 1/1/N:13,15,14,1,2,3,4,5,6,7,8,16,18,9,10,11,12,17,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;;s10s16;s13s15;s16s18;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-7.4975,0;-.8675,-7.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-8.5027,0;-.8675,-8.5027,0;;0,-7,0;0,2.0104,0;0,-9.0104,0;-1,-3,0;0,-1,0;0,-2,0;0,-5,0;0,-6,0;0,-3,0;0,-4,0;0,3.0104,0;0,-10.0104,0;-1,-6,0;-1.3001,.2469,0;1.3001,.2469,0;1.3002,-7.2469,0;-1.3001,-7.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-8.7514,0;-1.3012,-8.7514,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.5,-5,0;.5,-5,0;.5,-6,0;.5,-3,0;-.5,-4,0;-.433,3.2604,0;.433,-10.2604,0;-1.25,-5.567,0;.5,-4,0;

Duplicates DB11541_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p7.sdf

Formula	C₁₈H₂₄NO₃
MW	302.39
InChIKey	YJQZYXCXBBCEAQ-NNUKGEJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	1.7159
PSA	77.3
MR	89.1972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.54496
PM7_Total_Energy_ev	-3600.92744
PM7_Electronic_Energy_ev	-26753.82142
PM7_Dipole_Debye	10.20579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.481
PM7_LUMO_Energy_ev	-3.515
PM7_COSMO_Area_square_ang	343.5
PM7_COSMO_Volue_cubic_ang	393.29
PM7_Electron_Affinity_ev	3.515
PM7_Ionization_Energy_ev	11.481
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-7.498
PM7_Electronigativity_ev	7.498
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	7.057494853125784
OPENEYE_Name	[(2~{R})-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[(1~{S})-3-(4-hydroxyphenyl)-1-methyl-propyl]ammonium
SMILES	c1cc(ccc1CCC(C)[NH2+]CC(c2ccc(cc2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CC[C@@H]([NH2+]C[C@@H](c1ccc(cc1)O)O)C
InChI	1/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/p+1/fC18H24NO3/h19H/q+1
InChI_3D	1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/p+1/t13-,18-/m0/s1
AuxInfo	1/1/N:13,15,14,1,2,3,4,5,6,7,8,16,18,9,10,11,12,17,19,20,21,22/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9;s14;;s10s16;s13s15;s16s18;s11;s12;s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-7.4975,0;-.8675,-7.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-8.5027,0;-.8675,-8.5027,0;;0,-7,0;0,2.0104,0;0,-9.0104,0;-1,-3,0;0,-1,0;0,-2,0;0,-5,0;0,-6,0;0,-3,0;0,-4,0;0,3.0104,0;0,-10.0104,0;-1,-6,0;-1.3001,.2469,0;1.3001,.2469,0;1.3002,-7.2469,0;-1.3001,-7.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-8.7514,0;-1.3012,-8.7514,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;.5,-1,0;-.5,-1,0;.5,-2,0;-.5,-2,0;-.5,-5,0;.5,-5,0;.5,-6,0;.5,-3,0;-.5,-4,0;-.433,3.2604,0;.433,-10.2604,0;-1.25,-5.567,0;.5,-4,0;
Duplicates	DB11541_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11541_s0_p7.sdf