CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00841_s0_p7 (954)

Formula C₁₈H₂₄NO₃

MW 302.39

InChIKey JRWZLRBJNMZMFE-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 3

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 1.9306

PSA 77.3

MR 90.0584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.70386

PM7_Total_Energy_ev -3600.69487

PM7_Electronic_Energy_ev -25333.22589

PM7_Dipole_Debye 3.71614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.437

PM7_LUMO_Energy_ev -3.639

PM7_COSMO_Area_square_ang 358.84

PM7_COSMO_Volue_cubic_ang 390.53

PM7_Electron_Affinity_ev 3.639

PM7_Ionization_Energy_ev 11.437

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -7.538

PM7_Electronigativity_ev 7.538

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 7.286668889458835

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

SMILES c1cc(ccc1CCC(C)[NH2+]CCc2ccc(c(c2)O)O)O

Canonical_SMILES Oc1ccc(cc1)CC[C@H]([NH2+]CCc1ccc(c(c1)O)O)C

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

InChI_3D 1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:13,16,14,1,2,3,4,5,6,15,17,7,18,8,9,10,11,12,19,20,21,22/E:(4,5)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8;s9;s14;s15;s13s16;s17s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-7.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-8.5013,0;-.8698,-7.5039,0;;0,-7,0;0,2.0104,0;-.0001,-9.0052,0;-.8743,-8.509,0;-1,-3,0;0,-1,0;0,-6,0;0,-2,0;0,-5,0;0,-3,0;0,-4,0;0,3.0104,0;.0043,-10.0051,0;-1.7396,-9.0103,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-7.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-8.75,0;-1.3024,-7.2532,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;.5,-1,0;-.5,-1,0;-.5,-6,0;.5,-6,0;.5,-2,0;-.5,-2,0;-.5,-5,0;.5,-5,0;.5,-3,0;-.5,-4,0;-.433,3.2604,0;.4384,-10.2532,0;-1.7388,-9.5103,0;.5,-4,0;

Duplicates DB00841_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p7.sdf

Formula	C₁₈H₂₄NO₃
MW	302.39
InChIKey	JRWZLRBJNMZMFE-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	3
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	1.9306
PSA	77.3
MR	90.0584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.70386
PM7_Total_Energy_ev	-3600.69487
PM7_Electronic_Energy_ev	-25333.22589
PM7_Dipole_Debye	3.71614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.437
PM7_LUMO_Energy_ev	-3.639
PM7_COSMO_Area_square_ang	358.84
PM7_COSMO_Volue_cubic_ang	390.53
PM7_Electron_Affinity_ev	3.639
PM7_Ionization_Energy_ev	11.437
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-7.538
PM7_Electronigativity_ev	7.538
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	7.286668889458835
OPENEYE_Name	2-(3,4-dihydroxyphenyl)ethyl-[(1~{R})-3-(4-hydroxyphenyl)-1-methyl-propyl]ammonium
SMILES	c1cc(ccc1CCC(C)[NH2+]CCc2ccc(c(c2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)CC[C@H]([NH2+]CCc1ccc(c(c1)O)O)C
InChI	1/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/p+1/fC18H24NO3/h19H/q+1
InChI_3D	1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:13,16,14,1,2,3,4,5,6,15,17,7,18,8,9,10,11,12,19,20,21,22/E:(4,5)(7,8)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;;s8;s9;s14;s15;s13s16;s17s18;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s19;/rC:-.8675,.4975,0;.8675,.4975,0;.8653,-7.5013,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,-8.5013,0;-.8698,-7.5039,0;;0,-7,0;0,2.0104,0;-.0001,-9.0052,0;-.8743,-8.509,0;-1,-3,0;0,-1,0;0,-6,0;0,-2,0;0,-5,0;0,-3,0;0,-4,0;0,3.0104,0;.0043,-10.0051,0;-1.7396,-9.0103,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,-7.2506,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,-8.75,0;-1.3024,-7.2532,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;.5,-1,0;-.5,-1,0;-.5,-6,0;.5,-6,0;.5,-2,0;-.5,-2,0;-.5,-5,0;.5,-5,0;.5,-3,0;-.5,-4,0;-.433,3.2604,0;.4384,-10.2532,0;-1.7388,-9.5103,0;.5,-4,0;
Duplicates	DB00841_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00841_s0_p7.sdf