CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47356_p0 (13783)

Formula C₁₁H₁₁ClN₂O₂

MW 238.67

InChIKey DMQFGLHRDFQKNR-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.44

logP 2.476

PSA 79.11

MR 62.3679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.90653

PM7_Total_Energy_ev -2729.53191

PM7_Electronic_Energy_ev -16534.2713

PM7_Dipole_Debye 3.11483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 242.66

PM7_COSMO_Volue_cubic_ang 271.06

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.6715

PM7_Electronigativity_ev 4.6715

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.676016217044758

OPENEYE_Name (2~{S})-2-amino-3-(7-chloro-1~{H}-indol-3-yl)propanoic acid

SMILES c1cc2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N

Canonical_SMILES N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2Cl

InChI 1/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/f/h15H

InChI_3D 1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,10,4,6,5,8,11,7,9,16,13,12,14,15/E:(15,16)/F:1,2,3,10,4,6,5,8,11,7,9,16,13,12,15,14/rA:27cCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;2.3607,-2.5236,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.6176,-1.8544,0;2.1527,-3.5018,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;3.2861,-3.5373,0;1.6772,-3.6562,0;

Duplicates ChEBI47356_p0;ChEBI55355_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p0.sdf

Formula	C₁₁H₁₁ClN₂O₂
MW	238.67
InChIKey	DMQFGLHRDFQKNR-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.44
logP	2.476
PSA	79.11
MR	62.3679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.90653
PM7_Total_Energy_ev	-2729.53191
PM7_Electronic_Energy_ev	-16534.2713
PM7_Dipole_Debye	3.11483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	242.66
PM7_COSMO_Volue_cubic_ang	271.06
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.6715
PM7_Electronigativity_ev	4.6715
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.676016217044758
OPENEYE_Name	(2~{S})-2-amino-3-(7-chloro-1~{H}-indol-3-yl)propanoic acid
SMILES	c1cc2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2Cl
InChI	1/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/f/h15H
InChI_3D	1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,10,4,6,5,8,11,7,9,16,13,12,14,15/E:(15,16)/F:1,2,3,10,4,6,5,8,11,7,9,16,13,12,15,14/rA:27cCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;;s2;d4s5;d5;d3s7;;s6;s9s10;s4s7;s11;d9;s9;s8;s1;s2;s3;s4;s10;s10;s11;s12;s13;s13;s15;/rC:;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,1.5138,0;2.3607,-2.5236,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.6207,-3.1657,0;1.6176,-1.8544,0;2.1527,-3.5018,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.1098,-3.2697,0;3.2861,-3.5373,0;1.6772,-3.6562,0;
Duplicates	ChEBI47356_p0;ChEBI55355_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047250-0000047499/ChEBI47356_p0.sdf