CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107471_s0_p0_t0 (7974)

Formula C₁₈H₂₄N₄O₆

MW 392.41

InChIKey IGVCMKIDNIJWLV-ONADCVJGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP 1.0207

PSA 152.05

MR 102.543

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.46067

PM7_Total_Energy_ev -5049.97719

PM7_Electronic_Energy_ev -37728.90411

PM7_Dipole_Debye 6.98973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -1.062

PM7_COSMO_Area_square_ang 413.51

PM7_COSMO_Volue_cubic_ang 458.41

PM7_Electron_Affinity_ev 1.062

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.1570583183799026

OPENEYE_Name 2-[[1-[(2~{S})-2-[[4-(~{N}-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]-4-piperidyl]oxy]acetic acid

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

Canonical_SMILES ONC(=N)c1ccc(cc1)C(=O)N[C@H](C(=O)N1CC[C@H](CC1)OCC(=O)O)C

InChI 1/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)/f/h19-21,23H

InChI_3D 1S/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)/t11-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,11,12,13,14,17,18,5,6,15,10,7,8,9,19,22,21,20,25,26,23,24,27,28/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:16,1,2,3,4,11,12,13,14,17,18,5,6,15,10,7,8,9,19,22,21,20,26,25,23,24,27,28/E:(2,3)(4,5)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;s11;s12;s11s12;;s10;s9s16;w7;s9s13s14;s7;s8s18;d8;d9;d10;s10;s21;s15s17;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s19;s21;s22;s26;s27;/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;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,4.0104,0;1.7656,-2.1083,0;.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;2.0647,-3.8144,0;3.3926,-2.7023,0;-1.1392,10.4476,0;1.1236,-1.3417,0;-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;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.116,3.0774,0;-2.3892,9.1486,0;-.1392,9.5816,0;-.134,4.3764,0;3.7137,-3.0856,0;-.8892,10.8806,0;

Duplicates CHEMBL107471_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107471_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107471_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107471_s0_p0_t0.sdf

Formula	C₁₈H₂₄N₄O₆
MW	392.41
InChIKey	IGVCMKIDNIJWLV-ONADCVJGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	1.0207
PSA	152.05
MR	102.543
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.46067
PM7_Total_Energy_ev	-5049.97719
PM7_Electronic_Energy_ev	-37728.90411
PM7_Dipole_Debye	6.98973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-1.062
PM7_COSMO_Area_square_ang	413.51
PM7_COSMO_Volue_cubic_ang	458.41
PM7_Electron_Affinity_ev	1.062
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.1570583183799026
OPENEYE_Name	2-[[1-[(2~{S})-2-[[4-(~{N}-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]-4-piperidyl]oxy]acetic acid
SMILES	c1cc(ccc1C(=N)NO)C(=O)NC(C(=O)N2CCC(CC2)OCC(=O)O)C
Canonical_SMILES	ONC(=N)c1ccc(cc1)C(=O)N[C@H](C(=O)N1CC[C@H](CC1)OCC(=O)O)C
InChI	1/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)/f/h19-21,23H
InChI_3D	1S/C18H24N4O6/c1-11(18(26)22-8-6-14(7-9-22)28-10-15(23)24)20-17(25)13-4-2-12(3-5-13)16(19)21-27/h2-5,11,14,27H,6-10H2,1H3,(H2,19,21)(H,20,25)(H,23,24)/t11-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,11,12,13,14,17,18,5,6,15,10,7,8,9,19,22,21,20,25,26,23,24,27,28/E:(2,3)(4,5)(6,7)(8,9)(23,24)/F:16,1,2,3,4,11,12,13,14,17,18,5,6,15,10,7,8,9,19,22,21,20,26,25,23,24,27,28/E:(2,3)(4,5)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;s11;s12;s11s12;;s10;s9s16;w7;s9s13s14;s7;s8s18;d8;d9;d10;s10;s21;s15s17;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s19;s21;s22;s26;s27;/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;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7321,4.0104,0;1.7656,-2.1083,0;.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;2.0647,-3.8144,0;3.3926,-2.7023,0;-1.1392,10.4476,0;1.1236,-1.3417,0;-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;1.4821,4.4434,0;1.9821,3.5774,0;2.1651,4.2604,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.116,3.0774,0;-2.3892,9.1486,0;-.1392,9.5816,0;-.134,4.3764,0;3.7137,-3.0856,0;-.8892,10.8806,0;
Duplicates	CHEMBL107471_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107471_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107471_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107471_s0_p0_t0.sdf