CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04537_p0 (4844)

Formula C₁₁H₁₃N₃O

MW 203.24

InChIKey JLSKPBDKNIXMBS-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.12

logP 1.9236

PSA 84.9

MR 58.4935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.06856

PM7_Total_Energy_ev -2380.46702

PM7_Electronic_Energy_ev -14584.63807

PM7_Dipole_Debye 4.24809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.315

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 229.86

PM7_COSMO_Volue_cubic_ang 247.18

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 8.315

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.1445

PM7_Electronigativity_ev 4.1445

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.059331045438197

OPENEYE_Name (2~{S})-2-amino-3-(1~{H}-indol-3-yl)propanamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)N

Canonical_SMILES NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N

InChI 1/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/f/h13H2

InChI_3D 1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,10,5,7,6,11,8,9,14,13,12,15/F:m/rA:28cCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s9;s11;d9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s14;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;2.3607,-2.5236,0;2.9515,-3.9088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.7533,-3.8492,0;4.9334,-3.0021,0;2.2567,-3.0127,0;1.9891,-2.189,0;

Duplicates DB04537_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p0.sdf

Formula	C₁₁H₁₃N₃O
MW	203.24
InChIKey	JLSKPBDKNIXMBS-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.12
logP	1.9236
PSA	84.9
MR	58.4935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.06856
PM7_Total_Energy_ev	-2380.46702
PM7_Electronic_Energy_ev	-14584.63807
PM7_Dipole_Debye	4.24809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.315
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	229.86
PM7_COSMO_Volue_cubic_ang	247.18
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	8.315
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.1445
PM7_Electronigativity_ev	4.1445
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.059331045438197
OPENEYE_Name	(2~{S})-2-amino-3-(1~{H}-indol-3-yl)propanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)N
Canonical_SMILES	NC(=O)[C@H](Cc1c[nH]c2c1cccc2)N
InChI	1/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/f/h13H2
InChI_3D	1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,10,5,7,6,11,8,9,14,13,12,15/F:m/rA:28cCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9s10;s5s8;s9;s11;d9;s1;s2;s3;s4;s5;s10;s10;s11;s12;s13;s13;s14;s14;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.5988,-3.3737,0;2.3607,-2.5236,0;2.9515,-3.9088,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;4.7533,-3.8492,0;4.9334,-3.0021,0;2.2567,-3.0127,0;1.9891,-2.189,0;
Duplicates	DB04537_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04537_p0.sdf