CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177667_p0 (93927)

Formula C₂₀H₂₈N₄O₆

MW 420.46

InChIKey WBNUCLPUOSXSNJ-NRMKOEJHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.4992

PSA 143.55

MR 111.67

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.93378

PM7_Total_Energy_ev -5350.42492

PM7_Electronic_Energy_ev -41768.92197

PM7_Dipole_Debye 4.28356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 453.49

PM7_COSMO_Volue_cubic_ang 498.58

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.767431790199458

OPENEYE_Name ethyl 2-[[1-[(2~{S})-2-[[4-[(~{E})-~{N}'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]-4-piperidyl]oxy]acetate

SMILES c1cc(ccc1C(=NO)N)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OCC)C

Canonical_SMILES CCOC(=O)CO[C@@H]1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)/C(=NO)/N)C

InChI 1/C20H28N4O6/c1-3-29-17(25)12-30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,28H,3,8-12H2,1-2H3,(H2,21,23)(H,22,26)/f/h22H,21H2

InChI_3D 1S/C20H28N4O6/c1-3-29-17(25)12-30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,28H,3,8-12H2,1-2H3,(H2,21,23)(H,22,26)/t13-/m0/s1

AuxInfo 1/1/N:16,17,19,1,2,3,4,11,12,13,14,18,20,5,6,15,10,7,8,9,23,24,21,22,27,25,26,28,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;s11;s12;s11s12;;;s10;s16;s9s17;w7;s9s13s14;s7;s8s20;d8;d9;d10;s21;s10s19;s15s18;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s28;/rC:-1.1417,6.9849,0;.3609,7.8524,0;-.6391,6.1144,0;.8635,6.9819,0;-.6392,7.8495,0;.366,6.1085,0;-1.1392,8.7156,0;.866,5.2425,0;0,3.0104,0;2.0508,-.8913,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4114,1.3778,0;1.7321,4.0104,0;1.2841,-1.5333,0;2.6447,.7357,0;.866,3.5104,0;-2.1392,8.7156,0;0,2.0104,0;-.6392,9.5816,0;.366,4.3764,0;1.866,5.2425,0;-.866,3.5104,0;2.9901,-1.2342,0;-2.6392,9.5816,0;1.8781,.0937,0;.642,-.7667,0;-1.6417,6.9857,0;.6102,8.2858,0;-.8904,5.6821,0;1.3635,6.9834,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0904,1.7611,0;3.7324,.9944,0;3.7947,1.6988,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9658,.3524,0;2.3237,1.1191,0;1.116,3.0774,0;-.1392,9.5816,0;-.8892,10.0146,0;-.134,4.3764,0;-3.1392,9.5816,0;

Duplicates ChEBI177667_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177667_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177667_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177667_p0.sdf

Formula	C₂₀H₂₈N₄O₆
MW	420.46
InChIKey	WBNUCLPUOSXSNJ-NRMKOEJHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.4992
PSA	143.55
MR	111.67
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.93378
PM7_Total_Energy_ev	-5350.42492
PM7_Electronic_Energy_ev	-41768.92197
PM7_Dipole_Debye	4.28356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	453.49
PM7_COSMO_Volue_cubic_ang	498.58
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.767431790199458
OPENEYE_Name	ethyl 2-[[1-[(2~{S})-2-[[4-[(~{E})-~{N}'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]-4-piperidyl]oxy]acetate
SMILES	c1cc(ccc1C(=NO)N)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)OCC)C
Canonical_SMILES	CCOC(=O)CO[C@@H]1CCN(CC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)/C(=NO)/N)C
InChI	1/C20H28N4O6/c1-3-29-17(25)12-30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,28H,3,8-12H2,1-2H3,(H2,21,23)(H,22,26)/f/h22H,21H2
InChI_3D	1S/C20H28N4O6/c1-3-29-17(25)12-30-16-8-10-24(11-9-16)20(27)13(2)22-19(26)15-6-4-14(5-7-15)18(21)23-28/h4-7,13,16,28H,3,8-12H2,1-2H3,(H2,21,23)(H,22,26)/t13-/m0/s1
AuxInfo	1/1/N:16,17,19,1,2,3,4,11,12,13,14,18,20,5,6,15,10,7,8,9,23,24,21,22,27,25,26,28,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;s11;s12;s11s12;;;s10;s16;s9s17;w7;s9s13s14;s7;s8s20;d8;d9;d10;s21;s10s19;s15s18;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s28;/rC:-1.1417,6.9849,0;.3609,7.8524,0;-.6391,6.1144,0;.8635,6.9819,0;-.6392,7.8495,0;.366,6.1085,0;-1.1392,8.7156,0;.866,5.2425,0;0,3.0104,0;2.0508,-.8913,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.4114,1.3778,0;1.7321,4.0104,0;1.2841,-1.5333,0;2.6447,.7357,0;.866,3.5104,0;-2.1392,8.7156,0;0,2.0104,0;-.6392,9.5816,0;.366,4.3764,0;1.866,5.2425,0;-.866,3.5104,0;2.9901,-1.2342,0;-2.6392,9.5816,0;1.8781,.0937,0;.642,-.7667,0;-1.6417,6.9857,0;.6102,8.2858,0;-.8904,5.6821,0;1.3635,6.9834,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;3.0904,1.7611,0;3.7324,.9944,0;3.7947,1.6988,0;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9658,.3524,0;2.3237,1.1191,0;1.116,3.0774,0;-.1392,9.5816,0;-.8892,10.0146,0;-.134,4.3764,0;-3.1392,9.5816,0;
Duplicates	ChEBI177667_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177667_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177667_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177667_p0.sdf