CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17328_p0 (6310)

Formula C₁₆H₂₁N₃O₃

MW 303.36

InChIKey FKIGOUKDKBOZID-VUEOKQGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.46

logP 2.5

PSA 108.21

MR 84.3946

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.95928

PM7_Total_Energy_ev -3694.06858

PM7_Electronic_Energy_ev -28619.18747

PM7_Dipole_Debye 2.08799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 302.39

PM7_COSMO_Volue_cubic_ang 382.68

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -4.488

PM7_Electronigativity_ev 4.488

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 2.4420640155189135

OPENEYE_Name (2~{S})-2-amino-6-[[2-(1~{H}-indol-3-yl)acetyl]amino]hexanoic acid

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

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

InChI 1/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/f/h18,21H

InChI_3D 1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1

AuxInfo 1/1/N:1,2,12,13,3,14,4,15,11,5,7,6,16,8,9,10,18,19,17,20,21,22/E:(21,22)/F:1,2,12,13,3,14,4,15,11,5,7,6,16,8,9,10,18,19,17,20,22,21/rA:43cCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7s9;;s12;s12;s13;s10s14;s5s8;s16;s9s15;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s22;/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;8.3049,2.0361,0;3.0028,-1.2636,0;6.2974,-.1933,0;5.6282,-.9364,0;6.9665,.5498,0;4.959,-1.6795,0;7.6357,1.293,0;2.6938,1.3169,0;6.8926,1.9621,0;4.2899,-2.4226,0;2.6426,-2.9578,0;7.9959,2.9871,0;9.283,1.8281,0;-.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;6.6689,-.5279,0;5.9258,.1413,0;5.2567,-.6018,0;5.9998,-1.271,0;7.3381,.2153,0;6.595,.8844,0;4.5875,-1.3449,0;5.3306,-2.0141,0;8.0073,.9584,0;2.8483,1.7924,0;6.9966,2.4512,0;6.4171,1.8076,0;4.4444,-2.8981,0;9.6176,2.1997,0;

Duplicates ChEBI17328_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p0.sdf

Formula	C₁₆H₂₁N₃O₃
MW	303.36
InChIKey	FKIGOUKDKBOZID-VUEOKQGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.46
logP	2.5
PSA	108.21
MR	84.3946
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.95928
PM7_Total_Energy_ev	-3694.06858
PM7_Electronic_Energy_ev	-28619.18747
PM7_Dipole_Debye	2.08799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	302.39
PM7_COSMO_Volue_cubic_ang	382.68
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-4.488
PM7_Electronigativity_ev	4.488
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	2.4420640155189135
OPENEYE_Name	(2~{S})-2-amino-6-[[2-(1~{H}-indol-3-yl)acetyl]amino]hexanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(=O)NCCCCC(C(=O)O)N
Canonical_SMILES	O=C(Cc1c[nH]c2c1cccc2)NCCCC[C@@H](C(=O)O)N
InChI	1/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/f/h18,21H
InChI_3D	1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/t13-/m0/s1
AuxInfo	1/1/N:1,2,12,13,3,14,4,15,11,5,7,6,16,8,9,10,18,19,17,20,21,22/E:(21,22)/F:1,2,12,13,3,14,4,15,11,5,7,6,16,8,9,10,18,19,17,20,22,21/rA:43cCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7s9;;s12;s12;s13;s10s14;s5s8;s16;s9s15;d9;d10;s10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s22;/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;8.3049,2.0361,0;3.0028,-1.2636,0;6.2974,-.1933,0;5.6282,-.9364,0;6.9665,.5498,0;4.959,-1.6795,0;7.6357,1.293,0;2.6938,1.3169,0;6.8926,1.9621,0;4.2899,-2.4226,0;2.6426,-2.9578,0;7.9959,2.9871,0;9.283,1.8281,0;-.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;6.6689,-.5279,0;5.9258,.1413,0;5.2567,-.6018,0;5.9998,-1.271,0;7.3381,.2153,0;6.595,.8844,0;4.5875,-1.3449,0;5.3306,-2.0141,0;8.0073,.9584,0;2.8483,1.7924,0;6.9966,2.4512,0;6.4171,1.8076,0;4.4444,-2.8981,0;9.6176,2.1997,0;
Duplicates	ChEBI17328_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17328_p0.sdf