CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02959_p7 (3239)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey LDCYZAJDBXYCGN-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP 0.1111

PSA 100.96

MR 60.6386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.02327

PM7_Total_Energy_ev -2770.48902

PM7_Electronic_Energy_ev -16505.473

PM7_Dipole_Debye 12.11875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 236.69

PM7_COSMO_Volue_cubic_ang 257.8

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 8.089

PM7_Global_Hardness_ev 4.0445

PM7_Global_Softness_ev 0.2472493509704537

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.011125

PM7_Electrophilicity_ev 3.017497867474348

OPENEYE_Name (2~{S})-2-azaniumyl-3-(5-hydroxy-1~{H}-indol-3-yl)propanoate

SMILES c1cc(cc2c1[nH]cc2CC(C(=O)[O-])[NH3+])O

Canonical_SMILES OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)[NH3+]

InChI 1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/f/h12H

InChI_3D 1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/p+1/t9-/m0/s1

AuxInfo 1/1/N:2,1,10,3,4,6,8,5,11,7,9,13,12,15,14,16/E:(15,16)/F:m/E:m/rA:28cCCCCCCCCCCCNN+OOO-HHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.4708,-.9275,0;-.8653,-.5013,0;5.0059,-2.5748,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;-.8646,-1.0013,0;3.7752,-3.6413,0;

Duplicates DB02959_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p7.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	LDCYZAJDBXYCGN-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	0.1111
PSA	100.96
MR	60.6386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.02327
PM7_Total_Energy_ev	-2770.48902
PM7_Electronic_Energy_ev	-16505.473
PM7_Dipole_Debye	12.11875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	236.69
PM7_COSMO_Volue_cubic_ang	257.8
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	8.089
PM7_Global_Hardness_ev	4.0445
PM7_Global_Softness_ev	0.2472493509704537
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.011125
PM7_Electrophilicity_ev	3.017497867474348
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(5-hydroxy-1~{H}-indol-3-yl)propanoate
SMILES	c1cc(cc2c1[nH]cc2CC(C(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)[NH3+]
InChI	1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/f/h12H
InChI_3D	1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/p+1/t9-/m0/s1
AuxInfo	1/1/N:2,1,10,3,4,6,8,5,11,7,9,13,12,15,14,16/E:(15,16)/F:m/E:m/rA:28cCCCCCCCCCCCNN+OOO-HHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9s10;s4s7;s11;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;s13;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;4.2628,-1.9057,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;4.4708,-.9275,0;-.8653,-.5013,0;5.0059,-2.5748,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;-.8646,-1.0013,0;3.7752,-3.6413,0;
Duplicates	DB02959_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02959_p7.sdf