CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177593_p0 (93855)

Formula C₁₈H₂₅N₃O₅

MW 363.41

InChIKey AXTCRUUITQKBAV-WKAABZQDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 52

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 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.12

logP 1.747

PSA 132.96

MR 98.9517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.44747

PM7_Total_Energy_ev -4584.32583

PM7_Electronic_Energy_ev -37541.79133

PM7_Dipole_Debye 4.52243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 374.58

PM7_COSMO_Volue_cubic_ang 442.11

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.721

PM7_Electronigativity_ev 4.721

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.5212489819004524

OPENEYE_Name (2~{S})-6-amino-2-[[(3~{S})-1-(carboxymethyl)-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-3-yl]amino]hexanoic acid

SMILES c1ccc2c(c1)CCC(C(=O)N2CC(=O)O)NC(C(=O)O)CCCCN

Canonical_SMILES NCCCC[C@@H](C(=O)O)N[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/h22,25H

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)/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:1,2,14,15,3,16,4,10,11,17,13,5,12,18,6,8,7,9,20,21,19,25,23,22,26,24/rA:51cCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/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;-2.6673,-1.6519,0;1.429,1.1418,0;.4384,.9159,0;;1.6481,-2.1108,0;-2.8636,.5755,0;-3.7938,.9425,0;-1.9334,.2085,0;-4.7241,1.3095,0;-2.3004,-.7217,0;1.4241,-1.1362,0;-5.6543,1.6764,0;-1.3701,-1.0887,0;-.1876,-1.696,0;1.1402,-3.7667,0;-2.0452,-2.4349,0;2.8282,-3.3786,0;-3.6564,-1.7992,0;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;-3.0471,.1104,0;-2.6801,1.0406,0;-3.6103,1.4076,0;-3.9773,.4774,0;-1.7499,.6736,0;-1.4683,.025,0;-4.5406,1.7746,0;-4.9076,.8443,0;-2.7655,-.5382,0;-5.7279,2.171,0;-6.0458,1.3654,0;-1.2965,-1.5832,0;2.9402,-3.8659,0;-3.8399,-2.2644,0;

Duplicates ChEBI177593_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p0.sdf

Formula	C₁₈H₂₅N₃O₅
MW	363.41
InChIKey	AXTCRUUITQKBAV-WKAABZQDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	52
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	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.12
logP	1.747
PSA	132.96
MR	98.9517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.44747
PM7_Total_Energy_ev	-4584.32583
PM7_Electronic_Energy_ev	-37541.79133
PM7_Dipole_Debye	4.52243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	374.58
PM7_COSMO_Volue_cubic_ang	442.11
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.721
PM7_Electronigativity_ev	4.721
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.5212489819004524
OPENEYE_Name	(2~{S})-6-amino-2-[[(3~{S})-1-(carboxymethyl)-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-3-yl]amino]hexanoic acid
SMILES	c1ccc2c(c1)CCC(C(=O)N2CC(=O)O)NC(C(=O)O)CCCCN
Canonical_SMILES	NCCCC[C@@H](C(=O)O)N[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/h22,25H
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)/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:1,2,14,15,3,16,4,10,11,17,13,5,12,18,6,8,7,9,20,21,19,25,23,22,26,24/rA:51cCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/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;-2.6673,-1.6519,0;1.429,1.1418,0;.4384,.9159,0;;1.6481,-2.1108,0;-2.8636,.5755,0;-3.7938,.9425,0;-1.9334,.2085,0;-4.7241,1.3095,0;-2.3004,-.7217,0;1.4241,-1.1362,0;-5.6543,1.6764,0;-1.3701,-1.0887,0;-.1876,-1.696,0;1.1402,-3.7667,0;-2.0452,-2.4349,0;2.8282,-3.3786,0;-3.6564,-1.7992,0;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;-3.0471,.1104,0;-2.6801,1.0406,0;-3.6103,1.4076,0;-3.9773,.4774,0;-1.7499,.6736,0;-1.4683,.025,0;-4.5406,1.7746,0;-4.9076,.8443,0;-2.7655,-.5382,0;-5.7279,2.171,0;-6.0458,1.3654,0;-1.2965,-1.5832,0;2.9402,-3.8659,0;-3.8399,-2.2644,0;
Duplicates	ChEBI177593_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177593_p0.sdf