CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12220_p0 (9965)

Formula C₂₁H₂₅NO₃

MW 339.43

InChIKey UEBBYLJZCHTLEG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

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 0.72

logP 3.4059

PSA 49.77

MR 98.7488

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.07901

PM7_Total_Energy_ev -3988.56432

PM7_Electronic_Energy_ev -32749.79083

PM7_Dipole_Debye 3.41202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev 0.32

PM7_COSMO_Area_square_ang 358.86

PM7_COSMO_Volue_cubic_ang 423.08

PM7_Electron_Affinity_ev -0.32

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -4.1725

PM7_Electronigativity_ev 4.1725

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 1.9376467723984419

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

SMILES c1ccc(cc1)C2c3ccc(cc3CCC2CN(C)CC(=O)O)OC

Canonical_SMILES COc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccccc1)CN(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/h23H

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)/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:18,19,1,2,3,4,5,14,15,7,6,8,21,20,9,11,17,12,10,13,16,22,24,23,25/E:(4,5)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:5.0139,4.3967,0;5.3601,3.4585,0;4.0293,4.5717,0;4.7152,2.6875,0;3.3844,3.8007,0;.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;3.724,2.8547,0;1.7358,1.0057,0;1.7371,0,0;;6.8672,-1.3469,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;6.8243,1.2985,0;-.8639,-1.5012,0;6.5246,-.4075,0;5.1971,.7051,0;6.182,.532,0;6.2249,-2.1134,0;7.8521,-1.52,0;-.8653,-.5012,0;5.3347,4.7802,0;5.8528,3.3732,0;3.8583,5.0416,0;4.8883,2.2184,0;2.8921,3.8882,0;.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;2.2783,1.8942,0;3.6445,1.4777,0;6.4411,1.6196,0;7.2076,.9773,0;7.1455,1.6817,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;6.0549,-.5788,0;6.9943,-.2362,0;5.2836,1.1975,0;5.1106,.2126,0;8.0234,-1.9897,0;

Duplicates DB12220_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p0.sdf

Formula	C₂₁H₂₅NO₃
MW	339.43
InChIKey	UEBBYLJZCHTLEG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
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	0.72
logP	3.4059
PSA	49.77
MR	98.7488
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.07901
PM7_Total_Energy_ev	-3988.56432
PM7_Electronic_Energy_ev	-32749.79083
PM7_Dipole_Debye	3.41202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	0.32
PM7_COSMO_Area_square_ang	358.86
PM7_COSMO_Volue_cubic_ang	423.08
PM7_Electron_Affinity_ev	-0.32
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-4.1725
PM7_Electronigativity_ev	4.1725
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	1.9376467723984419
OPENEYE_Name	2-[[(1~{R},2~{S})-6-methoxy-1-phenyl-tetralin-2-yl]methyl-methyl-amino]acetic acid
SMILES	c1ccc(cc1)C2c3ccc(cc3CCC2CN(C)CC(=O)O)OC
Canonical_SMILES	COc1ccc2c(c1)CC[C@@H]([C@@H]2c1ccccc1)CN(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/h23H
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)/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:18,19,1,2,3,4,5,14,15,7,6,8,21,20,9,11,17,12,10,13,16,22,24,23,25/E:(4,5)(6,7)/rA:50cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:5.0139,4.3967,0;5.3601,3.4585,0;4.0293,4.5717,0;4.7152,2.6875,0;3.3844,3.8007,0;.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;3.724,2.8547,0;1.7358,1.0057,0;1.7371,0,0;;6.8672,-1.3469,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;6.8243,1.2985,0;-.8639,-1.5012,0;6.5246,-.4075,0;5.1971,.7051,0;6.182,.532,0;6.2249,-2.1134,0;7.8521,-1.52,0;-.8653,-.5012,0;5.3347,4.7802,0;5.8528,3.3732,0;3.8583,5.0416,0;4.8883,2.2184,0;2.8921,3.8882,0;.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;2.2783,1.8942,0;3.6445,1.4777,0;6.4411,1.6196,0;7.2076,.9773,0;7.1455,1.6817,0;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;6.0549,-.5788,0;6.9943,-.2362,0;5.2836,1.1975,0;5.1106,.2126,0;8.0234,-1.9897,0;
Duplicates	DB12220_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12220_p0.sdf