CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177593_p7 (93856)

Formula C₁₈H₂₅N₃O₅

MW 363.41

InChIKey AXTCRUUITQKBAV-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.7

logP -1.0872

PSA 139.16

MR 101.467

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.65162

PM7_Total_Energy_ev -4583.12071

PM7_Electronic_Energy_ev -39096.1151

PM7_Dipole_Debye 11.84661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 342.53

PM7_COSMO_Volue_cubic_ang 431.27

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.779

PM7_Electronigativity_ev 4.779

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.666220056035489

OPENEYE_Name (2~{S})-6-azaniumyl-2-[[(3~{S})-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-3-yl]ammonio]hexanoate

SMILES c1ccc2c(c1)CCC(C(=O)N2CC(=O)[O-])[NH2+]C(C(=O)[O-])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)O)[NH2+][C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2

InChI 1/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)/f/h19-20H

InChI_3D 1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)/p+2/t13-,14-/m0/s1

AuxInfo 1/1/N:1,2,14,15,3,16,4,10,11,17,13,5,12,18,6,8,7,9,20,21,19,23,25,22,24,26/E:(22,23)(25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNN+N+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s10;s7s11;s8;;s14;s14;s15;s9s16;s6s7s13;s17;s12s18;d7;d8;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;s20;s21;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;.436,-.9143,0;1.8722,-3.0854,0;-2.7752,-.9279,0;1.429,1.1418,0;.4384,.9159,0;;1.6481,-2.1108,0;-3.7189,-2.955,0;-4.5018,-3.5771,0;-2.936,-2.3329,0;-5.2848,-4.1993,0;-2.1531,-1.7108,0;1.4241,-1.1362,0;-6.0677,-4.8214,0;-1.3701,-1.0887,0;-.1876,-1.696,0;1.1402,-3.7667,0;-3.7643,-1.0752,0;2.8282,-3.3786,0;-2.4082,.0023,0;4.3936,.7462,0;4.3887,-.7594,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-3.4079,-3.3465,0;-4.03,-2.5636,0;-4.1908,-3.9686,0;-4.8129,-3.1857,0;-2.6249,-2.7244,0;-3.247,-1.9415,0;-4.9737,-4.5907,0;-5.5958,-3.8078,0;-1.842,-2.1023,0;-5.7566,-5.2128,0;-6.3788,-4.4299,0;-1.6812,-.6972,0;-6.4592,-5.1324,0;-1.0591,-1.4802,0;

Duplicates ChEBI177593_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p7.sdf

Formula	C₁₈H₂₅N₃O₅
MW	363.41
InChIKey	AXTCRUUITQKBAV-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.7
logP	-1.0872
PSA	139.16
MR	101.467
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.65162
PM7_Total_Energy_ev	-4583.12071
PM7_Electronic_Energy_ev	-39096.1151
PM7_Dipole_Debye	11.84661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	342.53
PM7_COSMO_Volue_cubic_ang	431.27
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.779
PM7_Electronigativity_ev	4.779
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.666220056035489
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[[(3~{S})-1-(carboxylatomethyl)-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-3-yl]ammonio]hexanoate
SMILES	c1ccc2c(c1)CCC(C(=O)N2CC(=O)[O-])[NH2+]C(C(=O)[O-])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)O)[NH2+][C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2
InChI	1/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)/f/h19-20H
InChI_3D	1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)/p+2/t13-,14-/m0/s1
AuxInfo	1/1/N:1,2,14,15,3,16,4,10,11,17,13,5,12,18,6,8,7,9,20,21,19,23,25,22,24,26/E:(22,23)(25,26)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCNN+N+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s5;s10;s7s11;s8;;s14;s14;s15;s9s16;s6s7s13;s17;s12s18;d7;d8;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s21;s20;s21;/rC:3.9596,.4979,0;3.9567,-.5076,0;3.0895,1.006,0;3.0837,-1.0052,0;2.222,.5029,0;2.2192,-.5026,0;.436,-.9143,0;1.8722,-3.0854,0;-2.7752,-.9279,0;1.429,1.1418,0;.4384,.9159,0;;1.6481,-2.1108,0;-3.7189,-2.955,0;-4.5018,-3.5771,0;-2.936,-2.3329,0;-5.2848,-4.1993,0;-2.1531,-1.7108,0;1.4241,-1.1362,0;-6.0677,-4.8214,0;-1.3701,-1.0887,0;-.1876,-1.696,0;1.1402,-3.7667,0;-3.7643,-1.0752,0;2.8282,-3.3786,0;-2.4082,.0023,0;4.3936,.7462,0;4.3887,-.7594,0;3.0903,1.506,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-3.4079,-3.3465,0;-4.03,-2.5636,0;-4.1908,-3.9686,0;-4.8129,-3.1857,0;-2.6249,-2.7244,0;-3.247,-1.9415,0;-4.9737,-4.5907,0;-5.5958,-3.8078,0;-1.842,-2.1023,0;-5.7566,-5.2128,0;-6.3788,-4.4299,0;-1.6812,-.6972,0;-6.4592,-5.1324,0;-1.0591,-1.4802,0;
Duplicates	ChEBI177593_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p7.sdf