CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104428_p0 (4600)

Formula C₁₇H₃₁N₉O₇

MW 473.49

InChIKey XBTFEQYWCWEXFU-SLCBOFNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 9

HB_Acceptor 7

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -6.96

logP -1.6517

PSA 287.21

MR 111.916

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.71993

PM7_Total_Energy_ev -6252.13765

PM7_Electronic_Energy_ev -58453.43173

PM7_Dipole_Debye 4.37019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev 0.465

PM7_COSMO_Area_square_ang 433.34

PM7_COSMO_Volue_cubic_ang 552.06

PM7_Electron_Affinity_ev -0.465

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 9.584

PM7_Global_Hardness_ev 4.792

PM7_Global_Softness_ev 0.20868113522537562

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -1.198

PM7_Electrophilicity_ev 1.9535610392320535

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]acetyl]amino]-~{N}-[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]butanediamide

SMILES C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)N)CCCN=C(N)N

Canonical_SMILES OC[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)C)CCCN=C(N)N

InChI 1/C17H31N9O7/c1-8(28)24-9(3-2-4-22-17(20)21)15(32)23-6-13(30)25-10(5-12(18)29)16(33)26-11(7-27)14(19)31/h9-11,27H,2-7H2,1H3,(H2,18,29)(H2,19,31)(H,23,32)(H,24,28)(H,25,30)(H,26,33)(H4,20,21,22)/f/h23-26H,18-21H2

InChI_3D 1S/C17H31N9O7/c1-8(28)24-9(3-2-4-22-17(20)21)15(32)23-6-13(30)25-10(5-12(18)29)16(33)26-11(7-27)14(19)31/h9-11,27H,2-7H2,1H3,(H2,18,29)(H2,19,31)(H,23,32)(H,24,28)(H,25,30)(H,26,33)(H4,20,21,22)/t9-,10-,11-/m0/s1

AuxInfo 1/1/N:8,11,12,13,9,10,14,1,16,17,15,2,3,4,5,6,7,19,20,21,22,18,23,24,25,26,33,27,28,29,30,31,32/E:(20,21)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;;s11;s11;;s4s14;s5s12;s6s9;d7s13;s2;s4;s7;s7;s5s10;s1s16;s3s17;s6s15;d1;d2;d3;d4;d5;d6;s14;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s33;/rC:;-3.3301,5.9641,0;-2.5981,4.2321,0;-7.1962,3,0;-.866,2.2321,0;-4.8301,3.366,0;1.5,6.0622,0;-.5,-.866,0;-3.8301,5.0981,0;-1.7321,3.7321,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;-5.4641,2,0;-6.3301,2.5,0;0,1.7321,0;-4.3301,4.2321,0;2,5.1962,0;-3.8301,6.8301,0;-8.0622,2.5,0;.5,6.0622,0;2,6.9282,0;-.866,3.2321,0;-.5,.866,0;-3.4641,3.7321,0;-5.8301,3.366,0;1,0,0;-2.3301,5.9641,0;-2.5981,5.2321,0;-7.1962,4,0;-1.7321,1.7321,0;-4.3301,2.5,0;-4.5981,1.5,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.2631,5.3481,0;-3.3971,4.8481,0;-1.9821,3.299,0;-1.4821,4.1651,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-5.7141,1.567,0;-5.2141,2.433,0;-6.5801,2.067,0;.433,1.4821,0;-4.7631,4.4821,0;-3.5801,7.2631,0;-4.3301,6.8301,0;-8.0622,2,0;-8.4952,2.75,0;.25,5.6292,0;.25,6.4952,0;1.75,7.3612,0;2.5,6.9282,0;-.433,3.4821,0;-1,.866,0;-3.4641,3.2321,0;-6.0801,3.799,0;-4.5981,1,0;

Duplicates CHEMBL104428_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p0.sdf

Formula	C₁₇H₃₁N₉O₇
MW	473.49
InChIKey	XBTFEQYWCWEXFU-SLCBOFNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	9
HB_Acceptor	7
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-6.96
logP	-1.6517
PSA	287.21
MR	111.916
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.71993
PM7_Total_Energy_ev	-6252.13765
PM7_Electronic_Energy_ev	-58453.43173
PM7_Dipole_Debye	4.37019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	0.465
PM7_COSMO_Area_square_ang	433.34
PM7_COSMO_Volue_cubic_ang	552.06
PM7_Electron_Affinity_ev	-0.465
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	9.584
PM7_Global_Hardness_ev	4.792
PM7_Global_Softness_ev	0.20868113522537562
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-1.198
PM7_Electrophilicity_ev	1.9535610392320535
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-2-acetamido-5-guanidino-pentanoyl]amino]acetyl]amino]-~{N}-[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]butanediamide
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)N)CCCN=C(N)N
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)C)CCCN=C(N)N
InChI	1/C17H31N9O7/c1-8(28)24-9(3-2-4-22-17(20)21)15(32)23-6-13(30)25-10(5-12(18)29)16(33)26-11(7-27)14(19)31/h9-11,27H,2-7H2,1H3,(H2,18,29)(H2,19,31)(H,23,32)(H,24,28)(H,25,30)(H,26,33)(H4,20,21,22)/f/h23-26H,18-21H2
InChI_3D	1S/C17H31N9O7/c1-8(28)24-9(3-2-4-22-17(20)21)15(32)23-6-13(30)25-10(5-12(18)29)16(33)26-11(7-27)14(19)31/h9-11,27H,2-7H2,1H3,(H2,18,29)(H2,19,31)(H,23,32)(H,24,28)(H,25,30)(H,26,33)(H4,20,21,22)/t9-,10-,11-/m0/s1
AuxInfo	1/1/N:8,11,12,13,9,10,14,1,16,17,15,2,3,4,5,6,7,19,20,21,22,18,23,24,25,26,33,27,28,29,30,31,32/E:(20,21)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;;s11;s11;;s4s14;s5s12;s6s9;d7s13;s2;s4;s7;s7;s5s10;s1s16;s3s17;s6s15;d1;d2;d3;d4;d5;d6;s14;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s33;/rC:;-3.3301,5.9641,0;-2.5981,4.2321,0;-7.1962,3,0;-.866,2.2321,0;-4.8301,3.366,0;1.5,6.0622,0;-.5,-.866,0;-3.8301,5.0981,0;-1.7321,3.7321,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;-5.4641,2,0;-6.3301,2.5,0;0,1.7321,0;-4.3301,4.2321,0;2,5.1962,0;-3.8301,6.8301,0;-8.0622,2.5,0;.5,6.0622,0;2,6.9282,0;-.866,3.2321,0;-.5,.866,0;-3.4641,3.7321,0;-5.8301,3.366,0;1,0,0;-2.3301,5.9641,0;-2.5981,5.2321,0;-7.1962,4,0;-1.7321,1.7321,0;-4.3301,2.5,0;-4.5981,1.5,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.2631,5.3481,0;-3.3971,4.8481,0;-1.9821,3.299,0;-1.4821,4.1651,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;.933,2.3481,0;1.933,4.0801,0;1.067,4.5801,0;-5.7141,1.567,0;-5.2141,2.433,0;-6.5801,2.067,0;.433,1.4821,0;-4.7631,4.4821,0;-3.5801,7.2631,0;-4.3301,6.8301,0;-8.0622,2,0;-8.4952,2.75,0;.25,5.6292,0;.25,6.4952,0;1.75,7.3612,0;2.5,6.9282,0;-.433,3.4821,0;-1,.866,0;-3.4641,3.2321,0;-6.0801,3.799,0;-4.5981,1,0;
Duplicates	CHEMBL104428_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p0.sdf