CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12220_p7 (9966)

Formula C₂₁H₂₅NO₃

MW 339.43

InChIKey UEBBYLJZCHTLEG-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.9888

PSA 50.97

MR 100.007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.55622

PM7_Total_Energy_ev -3987.63683

PM7_Electronic_Energy_ev -32492.70596

PM7_Dipole_Debye 13.63439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 364.61

PM7_COSMO_Volue_cubic_ang 431.52

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 2.50243578893559

OPENEYE_Name 2-[(~{R})-[(1~{R},2~{S})-6-methoxy-1-phenyl-tetralin-2-yl]methyl-methyl-ammonio]acetate

SMILES c1ccc(cc1)C2c3ccc(cc3CCC2C[NH+](C)CC(=O)[O-])OC

Canonical_SMILES COc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccccc1)C[N@H+](CC(=O)O)C

InChI 1/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)/f/h22H

InChI_3D 1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)/p+1/t17-,21+/m1/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,14,15,7,6,8,21,20,9,11,17,12,10,13,16,22,23,24,25/E:(4,5)(6,7)(23,24)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s11;s14;s9s10;s15s16;;;s13;s17;s18s20s21;d13;s13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:.1731,4.3838,0;1.1567,4.5641,0;-.1681,3.4438,0;1.8058,3.7965,0;.481,2.6762,0;.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.4712,2.8487,0;1.7358,1.0057,0;1.7371,0,0;;5.0984,5.4713,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;5.3539,3.2499,0;-.8639,-1.5012,0;4.7563,4.5317,0;4.0722,2.6523,0;4.4142,3.592,0;4.4557,6.2374,0;6.0832,5.6449,0;-.8653,-.5012,0;-.1498,4.7656,0;1.3253,5.0348,0;-.6603,3.3558,0;2.2976,3.8867,0;.3104,2.2062,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;5.1829,2.7801,0;5.525,3.7197,0;5.8237,3.0789,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;4.2865,4.7027,0;5.2262,4.3606,0;4.542,2.4813,0;3.6023,2.8234,0;3.9444,3.763,0;

Duplicates DB12220_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p7.sdf

Formula	C₂₁H₂₅NO₃
MW	339.43
InChIKey	UEBBYLJZCHTLEG-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.9888
PSA	50.97
MR	100.007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.55622
PM7_Total_Energy_ev	-3987.63683
PM7_Electronic_Energy_ev	-32492.70596
PM7_Dipole_Debye	13.63439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	364.61
PM7_COSMO_Volue_cubic_ang	431.52
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	2.50243578893559
OPENEYE_Name	2-[(~{R})-[(1~{R},2~{S})-6-methoxy-1-phenyl-tetralin-2-yl]methyl-methyl-ammonio]acetate
SMILES	c1ccc(cc1)C2c3ccc(cc3CCC2C[NH+](C)CC(=O)[O-])OC
Canonical_SMILES	COc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccccc1)C[N@H+](CC(=O)O)C
InChI	1/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)/f/h22H
InChI_3D	1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)/p+1/t17-,21+/m1/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,14,15,7,6,8,21,20,9,11,17,12,10,13,16,22,23,24,25/E:(4,5)(6,7)(23,24)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s11;s14;s9s10;s15s16;;;s13;s17;s18s20s21;d13;s13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:.1731,4.3838,0;1.1567,4.5641,0;-.1681,3.4438,0;1.8058,3.7965,0;.481,2.6762,0;.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;1.4712,2.8487,0;1.7358,1.0057,0;1.7371,0,0;;5.0984,5.4713,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;5.3539,3.2499,0;-.8639,-1.5012,0;4.7563,4.5317,0;4.0722,2.6523,0;4.4142,3.592,0;4.4557,6.2374,0;6.0832,5.6449,0;-.8653,-.5012,0;-.1498,4.7656,0;1.3253,5.0348,0;-.6603,3.3558,0;2.2976,3.8867,0;.3104,2.2062,0;.8679,2.0135,0;-.4337,1.2544,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;5.1829,2.7801,0;5.525,3.7197,0;5.8237,3.0789,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;4.2865,4.7027,0;5.2262,4.3606,0;4.542,2.4813,0;3.6023,2.8234,0;3.9444,3.763,0;
Duplicates	DB12220_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p7.sdf