CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104428_p7 (4601)

Formula C₁₇H₃₂N₉O₇

MW 474.5

InChIKey XBTFEQYWCWEXFU-IEZMLOORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 16

HB_Donor 9

HB_Acceptor 7

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP -6.96

logP -1.4375

PSA 298.7

MR 112.879

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.61561

PM7_Total_Energy_ev -6260.49324

PM7_Electronic_Energy_ev -58085.8982

PM7_Dipole_Debye 6.50255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.988

PM7_LUMO_Energy_ev -2.415

PM7_COSMO_Area_square_ang 447.97

PM7_COSMO_Volue_cubic_ang 546.67

PM7_Electron_Affinity_ev 2.415

PM7_Ionization_Energy_ev 11.988

PM7_Energy_Gap_ev 9.573

PM7_Global_Hardness_ev 4.7865

PM7_Global_Softness_ev 0.20892092343048158

PM7_Chemical_Potential_ev -7.2015

PM7_Electronigativity_ev 7.2015

PM7_Back_Donation_Energy_ev -1.196625

PM7_Electrophilicity_ev 5.41748691632717

OPENEYE_Name [(4~{S})-4-acetamido-5-[[2-[[(1~{S})-3-amino-1-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium

SMILES C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)N)CCC[NH+]=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)CCC[NH]=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)/p+1/fC17H32N9O7/h22-26H,18-21H2/q+1

InChI_3D 1S/C17H32N9O7/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/h9-11,22,27H,2-7,20-21H2,1H3,(H2,18,29)(H2,19,31)(H,23,32)(H,24,28)(H,25,30)(H,26,33)/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:65cCCCCCCCCCCCCCCCCCN+NNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:;-3.3301,5.9641,0;-3.4641,2.7321,0;-7.4282,3.866,0;-.866,2.2321,0;-5.1962,4.7321,0;1.5,6.0622,0;-.5,-.866,0;-3.8301,5.0981,0;-2.5981,2.2321,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;-6.4282,5.5981,0;-6.9282,4.7321,0;0,1.7321,0;-4.3301,4.2321,0;2,5.1962,0;-2.3301,5.9641,0;-8.4282,3.866,0;2,6.9282,0;.5,6.0622,0;-1.7321,1.7321,0;-.5,.866,0;-3.4641,3.7321,0;-6.0622,4.2321,0;1,0,0;-3.8301,6.8301,0;-4.3301,2.2321,0;-6.9282,3,0;-.866,3.2321,0;-5.1962,5.7321,0;-5.9282,6.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.3971,4.8481,0;-4.2631,5.3481,0;-2.3481,2.6651,0;-2.8481,1.799,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;-6.8612,5.8481,0;-5.9952,5.3481,0;-7.3612,4.9821,0;.433,1.4821,0;-4.5801,3.799,0;-2.0801,5.5311,0;-2.0801,6.3971,0;-8.6782,4.299,0;-8.6782,3.433,0;2.5,6.9282,0;1.75,7.3612,0;.25,6.4952,0;.25,5.6292,0;-1.7321,1.2321,0;-1,.866,0;-3.0311,3.9821,0;-6.0622,3.7321,0;-6.1782,6.8971,0;2.5,5.1962,0;

Duplicates CHEMBL104428_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p7.sdf

Formula	C₁₇H₃₂N₉O₇
MW	474.5
InChIKey	XBTFEQYWCWEXFU-IEZMLOORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	16
HB_Donor	9
HB_Acceptor	7
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	-6.96
logP	-1.4375
PSA	298.7
MR	112.879
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.61561
PM7_Total_Energy_ev	-6260.49324
PM7_Electronic_Energy_ev	-58085.8982
PM7_Dipole_Debye	6.50255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.988
PM7_LUMO_Energy_ev	-2.415
PM7_COSMO_Area_square_ang	447.97
PM7_COSMO_Volue_cubic_ang	546.67
PM7_Electron_Affinity_ev	2.415
PM7_Ionization_Energy_ev	11.988
PM7_Energy_Gap_ev	9.573
PM7_Global_Hardness_ev	4.7865
PM7_Global_Softness_ev	0.20892092343048158
PM7_Chemical_Potential_ev	-7.2015
PM7_Electronigativity_ev	7.2015
PM7_Back_Donation_Energy_ev	-1.196625
PM7_Electrophilicity_ev	5.41748691632717
OPENEYE_Name	[(4~{S})-4-acetamido-5-[[2-[[(1~{S})-3-amino-1-[[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentyl]-(diaminomethylene)ammonium
SMILES	C(=O)(C)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CO)CC(=O)N)CCC[NH+]=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)CCC[NH]=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)/p+1/fC17H32N9O7/h22-26H,18-21H2/q+1
InChI_3D	1S/C17H32N9O7/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/h9-11,22,27H,2-7,20-21H2,1H3,(H2,18,29)(H2,19,31)(H,23,32)(H,24,28)(H,25,30)(H,26,33)/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:65cCCCCCCCCCCCCCCCCCN+NNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s18;/rC:;-3.3301,5.9641,0;-3.4641,2.7321,0;-7.4282,3.866,0;-.866,2.2321,0;-5.1962,4.7321,0;1.5,6.0622,0;-.5,-.866,0;-3.8301,5.0981,0;-2.5981,2.2321,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;-6.4282,5.5981,0;-6.9282,4.7321,0;0,1.7321,0;-4.3301,4.2321,0;2,5.1962,0;-2.3301,5.9641,0;-8.4282,3.866,0;2,6.9282,0;.5,6.0622,0;-1.7321,1.7321,0;-.5,.866,0;-3.4641,3.7321,0;-6.0622,4.2321,0;1,0,0;-3.8301,6.8301,0;-4.3301,2.2321,0;-6.9282,3,0;-.866,3.2321,0;-5.1962,5.7321,0;-5.9282,6.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.3971,4.8481,0;-4.2631,5.3481,0;-2.3481,2.6651,0;-2.8481,1.799,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;-6.8612,5.8481,0;-5.9952,5.3481,0;-7.3612,4.9821,0;.433,1.4821,0;-4.5801,3.799,0;-2.0801,5.5311,0;-2.0801,6.3971,0;-8.6782,4.299,0;-8.6782,3.433,0;2.5,6.9282,0;1.75,7.3612,0;.25,6.4952,0;.25,5.6292,0;-1.7321,1.2321,0;-1,.866,0;-3.0311,3.9821,0;-6.0622,3.7321,0;-6.1782,6.8971,0;2.5,5.1962,0;
Duplicates	CHEMBL104428_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104428_p7.sdf