CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109947_p0 (10727)

Formula C₁₈H₃₁N₇O₅

MW 425.49

InChIKey ABNTXKAUVWBRSK-VGLNHZJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.86

logP 0.3653

PSA 165.87

MR 119.991

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.40724

PM7_Total_Energy_ev -5409.15201

PM7_Electronic_Energy_ev -47310.06866

PM7_Dipole_Debye 7.57038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.038

PM7_COSMO_Area_square_ang 436.15

PM7_COSMO_Volue_cubic_ang 519.66

PM7_Electron_Affinity_ev 0.038

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -4.453

PM7_Electronigativity_ev 4.453

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 2.2456635334088335

OPENEYE_Name (2~{S},3~{R})-1-[4-(diethylcarbamoyl)piperazine-1-carbonyl]-3-(3-guanidinopropyl)-4-oxo-azetidine-2-carboxylic acid

SMILES C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)N(CC)CC)C(=O)O)CCCN=C(N)N

Canonical_SMILES CCN(C(=O)N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)CCCN=C(N)N)CC

InChI 1/C18H31N7O5/c1-3-22(4-2)17(29)23-8-10-24(11-9-23)18(30)25-13(15(27)28)12(14(25)26)6-5-7-21-16(19)20/h12-13H,3-11H2,1-2H3,(H,27,28)(H4,19,20,21)/f/h27H,19-20H2

InChI_3D 1S/C18H31N7O5/c1-3-22(4-2)17(29)23-8-10-24(11-9-23)18(30)25-13(15(27)28)12(14(25)26)6-5-7-21-16(19)20/h12-13H,3-11H2,1-2H3,(H,27,28)(H4,19,20,21)/t12-,13+/m1/s1

AuxInfo 1/1/N:12,13,17,18,15,14,16,8,9,6,7,10,11,1,2,3,5,4,23,24,19,25,22,21,20,26,27,30,29,28/E:(1,2)(3,4)(8,9)(10,11)(19,20)(27,28)/F:12,13,17,18,15,14,16,8,9,6,7,10,11,1,2,3,5,4,23,24,19,25,22,21,20,26,30,27,29,28/E:(1,2)(3,4)(8,9)(10,11)(19,20)/rA:61cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;;s10;s14;s15;s12;s13;d3s16;s1s4s11;s4s6s7;s5s8s9;s3;s3;s5s17s18;d1;d2;d4;d5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s24;s30;/rC:2.6993,-1.7388,0;2.251,-3.9294,0;7.0806,-.7034,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.9581,-2.7046,0;1.9922,-2.9634,0;1.7334,5.0126,0;3.4655,2.0126,0;3.924,-2.4458,0;4.8899,-2.187,0;5.8558,-1.9282,0;1.7334,4.0126,0;2.5995,2.5126,0;6.8218,-1.6694,0;1.7334,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;8.0465,-.4446,0;6.3735,.0037,0;1.7334,3.0126,0;3.1993,-.8728,0;1.5439,-4.6365,0;.0014,-1.9976,0;.0014,3.0126,0;3.217,-4.1882,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.0875,-3.1876,0;1.5093,-3.0929,0;1.2334,5.0126,0;2.2334,5.0126,0;1.7334,5.5126,0;3.2155,1.5796,0;3.7155,2.4456,0;3.8985,1.7626,0;4.0534,-2.9288,0;3.7946,-1.9629,0;5.0193,-2.67,0;4.7605,-1.704,0;5.9852,-2.4112,0;5.7264,-1.4452,0;2.2334,4.0126,0;1.2334,4.0126,0;2.3495,2.0796,0;2.8495,2.9456,0;8.4001,-.7982,0;8.1759,.0383,0;6.5029,.4866,0;5.8905,-.1257,0;3.3464,-4.6712,0;

Duplicates CHEMBL109947_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p0.sdf

Formula	C₁₈H₃₁N₇O₅
MW	425.49
InChIKey	ABNTXKAUVWBRSK-VGLNHZJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.86
logP	0.3653
PSA	165.87
MR	119.991
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.40724
PM7_Total_Energy_ev	-5409.15201
PM7_Electronic_Energy_ev	-47310.06866
PM7_Dipole_Debye	7.57038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.038
PM7_COSMO_Area_square_ang	436.15
PM7_COSMO_Volue_cubic_ang	519.66
PM7_Electron_Affinity_ev	0.038
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-4.453
PM7_Electronigativity_ev	4.453
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	2.2456635334088335
OPENEYE_Name	(2~{S},3~{R})-1-[4-(diethylcarbamoyl)piperazine-1-carbonyl]-3-(3-guanidinopropyl)-4-oxo-azetidine-2-carboxylic acid
SMILES	C1(=O)C(C(N1C(=O)N2CCN(CC2)C(=O)N(CC)CC)C(=O)O)CCCN=C(N)N
Canonical_SMILES	CCN(C(=O)N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)CCCN=C(N)N)CC
InChI	1/C18H31N7O5/c1-3-22(4-2)17(29)23-8-10-24(11-9-23)18(30)25-13(15(27)28)12(14(25)26)6-5-7-21-16(19)20/h12-13H,3-11H2,1-2H3,(H,27,28)(H4,19,20,21)/f/h27H,19-20H2
InChI_3D	1S/C18H31N7O5/c1-3-22(4-2)17(29)23-8-10-24(11-9-23)18(30)25-13(15(27)28)12(14(25)26)6-5-7-21-16(19)20/h12-13H,3-11H2,1-2H3,(H,27,28)(H4,19,20,21)/t12-,13+/m1/s1
AuxInfo	1/1/N:12,13,17,18,15,14,16,8,9,6,7,10,11,1,2,3,5,4,23,24,19,25,22,21,20,26,27,30,29,28/E:(1,2)(3,4)(8,9)(10,11)(19,20)(27,28)/F:12,13,17,18,15,14,16,8,9,6,7,10,11,1,2,3,5,4,23,24,19,25,22,21,20,26,30,27,29,28/E:(1,2)(3,4)(8,9)(10,11)(19,20)/rA:61cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1;s2s10;;;s10;s14;s15;s12;s13;d3s16;s1s4s11;s4s6s7;s5s8s9;s3;s3;s5s17s18;d1;d2;d4;d5;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s23;s24;s24;s30;/rC:2.6993,-1.7388,0;2.251,-3.9294,0;7.0806,-.7034,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.9581,-2.7046,0;1.9922,-2.9634,0;1.7334,5.0126,0;3.4655,2.0126,0;3.924,-2.4458,0;4.8899,-2.187,0;5.8558,-1.9282,0;1.7334,4.0126,0;2.5995,2.5126,0;6.8218,-1.6694,0;1.7334,-1.9976,0;.8674,-.4976,0;.8674,1.5126,0;8.0465,-.4446,0;6.3735,.0037,0;1.7334,3.0126,0;3.1993,-.8728,0;1.5439,-4.6365,0;.0014,-1.9976,0;.0014,3.0126,0;3.217,-4.1882,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.0875,-3.1876,0;1.5093,-3.0929,0;1.2334,5.0126,0;2.2334,5.0126,0;1.7334,5.5126,0;3.2155,1.5796,0;3.7155,2.4456,0;3.8985,1.7626,0;4.0534,-2.9288,0;3.7946,-1.9629,0;5.0193,-2.67,0;4.7605,-1.704,0;5.9852,-2.4112,0;5.7264,-1.4452,0;2.2334,4.0126,0;1.2334,4.0126,0;2.3495,2.0796,0;2.8495,2.9456,0;8.4001,-.7982,0;8.1759,.0383,0;6.5029,.4866,0;5.8905,-.1257,0;3.3464,-4.6712,0;
Duplicates	CHEMBL109947_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109947_p0.sdf