CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07953 (7463)

Formula C₁₅H₁₈N₂O₃

MW 274.32

InChIKey AZEGJHGXTSUPPG-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 2.3267

PSA 82.19

MR 76.8802

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.6318

PM7_Total_Energy_ev -3344.39599

PM7_Electronic_Energy_ev -24061.22264

PM7_Dipole_Debye 5.13874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -0.413

PM7_COSMO_Area_square_ang 284.05

PM7_COSMO_Volue_cubic_ang 342.07

PM7_Electron_Affinity_ev 0.413

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.563

PM7_Electronigativity_ev 4.563

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.5085504819277107

OPENEYE_Name (2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]-3-methyl-butanoic acid

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

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

InChI 1/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/f/h17,19H

InChI_3D 1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1

AuxInfo 1/1/N:11,12,1,2,3,4,13,5,15,7,6,8,9,14,10,16,17,18,19,20/E:(1,2)(19,20)/F:11,12,1,2,3,4,13,5,15,7,6,8,9,14,10,16,17,18,20,19/E:(1,2)/rA:38cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7s9;s10;s11s12s14;s5s8;s9s14;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s20;/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;3.3117,-2.2146,0;2.0005,-4.2178,0;4.2116,-4.5509,0;4.8537,-3.2909,0;3.0028,-1.2636,0;2.9515,-3.9088,0;3.9026,-3.5999,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;1.2574,-3.5486,0;1.7925,-5.1959,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.7361,-4.7054,0;4.6871,-4.3964,0;4.3661,-5.0265,0;5.0082,-3.7664,0;4.6992,-2.8154,0;5.3292,-3.1364,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.106,-4.3844,0;3.7481,-3.1243,0;2.8483,1.7924,0;2.1535,-2.8538,0;1.317,-5.3504,0;

Duplicates DB07953

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07953.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07953.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07953.sdf

Formula	C₁₅H₁₈N₂O₃
MW	274.32
InChIKey	AZEGJHGXTSUPPG-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	2.3267
PSA	82.19
MR	76.8802
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.6318
PM7_Total_Energy_ev	-3344.39599
PM7_Electronic_Energy_ev	-24061.22264
PM7_Dipole_Debye	5.13874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-0.413
PM7_COSMO_Area_square_ang	284.05
PM7_COSMO_Volue_cubic_ang	342.07
PM7_Electron_Affinity_ev	0.413
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.563
PM7_Electronigativity_ev	4.563
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.5085504819277107
OPENEYE_Name	(2~{S})-2-[[2-(1~{H}-indol-3-yl)acetyl]amino]-3-methyl-butanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NC(C(=O)O)C(C)C
Canonical_SMILES	O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)C(C)C
InChI	1/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/f/h17,19H
InChI_3D	1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
AuxInfo	1/1/N:11,12,1,2,3,4,13,5,15,7,6,8,9,14,10,16,17,18,19,20/E:(1,2)(19,20)/F:11,12,1,2,3,4,13,5,15,7,6,8,9,14,10,16,17,18,20,19/E:(1,2)/rA:38cCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;s7s9;s10;s11s12s14;s5s8;s9s14;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s16;s17;s20;/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;3.3117,-2.2146,0;2.0005,-4.2178,0;4.2116,-4.5509,0;4.8537,-3.2909,0;3.0028,-1.2636,0;2.9515,-3.9088,0;3.9026,-3.5999,0;2.6938,1.3169,0;2.6426,-2.9578,0;4.2899,-2.4226,0;1.2574,-3.5486,0;1.7925,-5.1959,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.7361,-4.7054,0;4.6871,-4.3964,0;4.3661,-5.0265,0;5.0082,-3.7664,0;4.6992,-2.8154,0;5.3292,-3.1364,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.106,-4.3844,0;3.7481,-3.1243,0;2.8483,1.7924,0;2.1535,-2.8538,0;1.317,-5.3504,0;
Duplicates	DB07953
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07953.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07953.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07953.sdf