CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184103_p7 (98837)

Formula C₂₈H₅₆N₈O₇

MW 616.8

InChIKey HOWDUIVVWDUEED-KCVVCHGGNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 99

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 98

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 15

HB_Donor 9

HB_Acceptor 7

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.88

logP -1.0549

PSA 264.1

MR 163.718

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.3759

PM7_Total_Energy_ev -7741.77844

PM7_Electronic_Energy_ev -88242.78296

PM7_Dipole_Debye 13.65011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.206

PM7_LUMO_Energy_ev -5.057

PM7_COSMO_Area_square_ang 623.72

PM7_COSMO_Volue_cubic_ang 830.02

PM7_Electron_Affinity_ev 5.057

PM7_Ionization_Energy_ev 13.206

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -9.1315

PM7_Electronigativity_ev 9.1315

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 10.232457019266167

OPENEYE_Name [(1~{S})-2-[[(1~{S})-1-[[(1~{S},2~{S})-1-[[2-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-1-carbamoyl-2-methyl-propyl]carbamoyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]ammonium

SMILES C(=O)(CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CO)[NH3+])NC(C(=O)NC(C(=O)N)C(C)C)CCCC[NH3+]

Canonical_SMILES CC[C@@H]([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC(C)C)C

InChI 1/C28H54N8O7/c1-7-17(6)23(36-27(42)20(12-15(2)3)34-25(40)18(30)14-37)28(43)32-13-21(38)33-19(10-8-9-11-29)26(41)35-22(16(4)5)24(31)39/h15-20,22-23,37H,7-14,29-30H2,1-6H3,(H2,31,39)(H,32,43)(H,33,38)(H,34,40)(H,35,41)(H,36,42)/p+2/fC28H56N8O7/h29-30,32-36H,31H2/q+2

InChI_3D 1S/C28H54N8O7/c1-7-17(6)23(36-27(42)20(12-15(2)3)34-25(40)18(30)14-37)28(43)32-13-21(38)33-19(10-8-9-11-29)26(41)35-22(16(4)5)24(31)39/h15-20,22-23,37H,7-14,29-30H2,1-6H3,(H2,31,39)(H,32,43)(H,33,38)(H,34,40)(H,35,41)(H,36,42)/p+2/t17-,18-,19-,20-,22-,23-/m0/s1

AuxInfo 1/1/N:7,8,9,10,11,12,14,15,16,17,19,18,13,20,26,27,28,25,23,24,1,21,22,2,6,4,5,3,30,31,29,32,33,36,34,35,43,37,38,42,40,41,39/E:(2,3)(4,5)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s7;;s15;s15;;s16;;s2;s3;s4s17;s5s18;s6s20;s8s9s18;s10s11s21;s12s14s22;s2;s19;s25;s3s13;s1s23;s4s21;s5s22;s6s24;d1;d2;d3;d4;d5;d6;s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s43;s30;s31;/rC:;1.134,3.9641,0;-.5,-2.5981,0;.5,2.5981,0;-.366,-4.0981,0;.5,-6.5981,0;3.5,-2.5981,0;-2.366,-4.0981,0;-3.366,-5.0981,0;3.366,3.8301,0;3.7321,2.4641,0;1.5,-1.5981,0;-.5,-.866,0;2.5,-2.5981,0;1.7321,.7321,0;2.5981,.2321,0;.866,1.2321,0;-1.366,-5.0981,0;3.4641,-.2679,0;-.5,-7.5981,0;2,3.4641,0;.5,-2.5981,0;0,1.7321,0;-.366,-5.0981,0;.5,-7.5981,0;-2.366,-5.0981,0;2.866,2.9641,0;1.5,-2.5981,0;1.134,4.9641,0;4.3301,-.7679,0;1.5,-7.5981,0;-1,-1.7321,0;-.5,.866,0;1.5,2.5981,0;.5,-3.5981,0;-.366,-6.0981,0;1,0,0;.2679,3.4641,0;-1,-3.4641,0;0,3.4641,0;-1.2321,-3.5981,0;1.366,-6.0981,0;-1.5,-7.5981,0;3.5,-2.0981,0;3.5,-3.0981,0;4,-2.5981,0;-1.866,-4.0981,0;-2.866,-4.0981,0;-2.366,-3.5981,0;-3.366,-5.5981,0;-3.866,-5.0981,0;-3.366,-4.5981,0;2.933,4.0801,0;3.616,4.2631,0;3.799,3.5801,0;3.4821,2.0311,0;3.9821,2.8971,0;4.1651,2.2141,0;1,-1.5981,0;2,-1.5981,0;1.5,-1.0981,0;-.067,-1.116,0;-.933,-.616,0;2.5,-3.0981,0;2.5,-2.0981,0;1.4821,.299,0;1.9821,1.1651,0;2.3481,-.201,0;2.8481,.6651,0;1.116,1.6651,0;.616,.799,0;-1.366,-4.5981,0;-1.366,-5.5981,0;3.2141,-.701,0;3.7141,.1651,0;-.5,-8.0981,0;-.5,-7.0981,0;2.25,3.8971,0;.5,-2.0981,0;-.433,1.9821,0;.134,-5.0981,0;.5,-8.0981,0;-2.366,-5.5981,0;2.616,2.5311,0;1.5,-3.0981,0;1.567,5.2141,0;.701,5.2141,0;4.0801,-1.201,0;4.5801,-.3349,0;1.5,-8.0981,0;1.5,-7.0981,0;-1.5,-1.7321,0;-1,.866,0;1.75,2.1651,0;.933,-3.8481,0;-.799,-6.3481,0;-1.75,-8.0311,0;4.7631,-1.0179,0;2,-7.5981,0;

Duplicates ChEBI184103_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184103_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184103_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184103_p7.sdf

Formula	C₂₈H₅₆N₈O₇
MW	616.8
InChIKey	HOWDUIVVWDUEED-KCVVCHGGNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	99
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	98
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	15
HB_Donor	9
HB_Acceptor	7
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.88
logP	-1.0549
PSA	264.1
MR	163.718
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.3759
PM7_Total_Energy_ev	-7741.77844
PM7_Electronic_Energy_ev	-88242.78296
PM7_Dipole_Debye	13.65011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.206
PM7_LUMO_Energy_ev	-5.057
PM7_COSMO_Area_square_ang	623.72
PM7_COSMO_Volue_cubic_ang	830.02
PM7_Electron_Affinity_ev	5.057
PM7_Ionization_Energy_ev	13.206
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-9.1315
PM7_Electronigativity_ev	9.1315
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	10.232457019266167
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-1-[[(1~{S},2~{S})-1-[[2-[[(1~{S})-5-azaniumyl-1-[[(1~{S})-1-carbamoyl-2-methyl-propyl]carbamoyl]pentyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]ammonium
SMILES	C(=O)(CNC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CO)[NH3+])NC(C(=O)NC(C(=O)N)C(C)C)CCCC[NH3+]
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC(C)C)C
InChI	1/C28H54N8O7/c1-7-17(6)23(36-27(42)20(12-15(2)3)34-25(40)18(30)14-37)28(43)32-13-21(38)33-19(10-8-9-11-29)26(41)35-22(16(4)5)24(31)39/h15-20,22-23,37H,7-14,29-30H2,1-6H3,(H2,31,39)(H,32,43)(H,33,38)(H,34,40)(H,35,41)(H,36,42)/p+2/fC28H56N8O7/h29-30,32-36H,31H2/q+2
InChI_3D	1S/C28H54N8O7/c1-7-17(6)23(36-27(42)20(12-15(2)3)34-25(40)18(30)14-37)28(43)32-13-21(38)33-19(10-8-9-11-29)26(41)35-22(16(4)5)24(31)39/h15-20,22-23,37H,7-14,29-30H2,1-6H3,(H2,31,39)(H,32,43)(H,33,38)(H,34,40)(H,35,41)(H,36,42)/p+2/t17-,18-,19-,20-,22-,23-/m0/s1
AuxInfo	1/1/N:7,8,9,10,11,12,14,15,16,17,19,18,13,20,26,27,28,25,23,24,1,21,22,2,6,4,5,3,30,31,29,32,33,36,34,35,43,37,38,42,40,41,39/E:(2,3)(4,5)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s7;;s15;s15;;s16;;s2;s3;s4s17;s5s18;s6s20;s8s9s18;s10s11s21;s12s14s22;s2;s19;s25;s3s13;s1s23;s4s21;s5s22;s6s24;d1;d2;d3;d4;d5;d6;s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s43;s30;s31;/rC:;1.134,3.9641,0;-.5,-2.5981,0;.5,2.5981,0;-.366,-4.0981,0;.5,-6.5981,0;3.5,-2.5981,0;-2.366,-4.0981,0;-3.366,-5.0981,0;3.366,3.8301,0;3.7321,2.4641,0;1.5,-1.5981,0;-.5,-.866,0;2.5,-2.5981,0;1.7321,.7321,0;2.5981,.2321,0;.866,1.2321,0;-1.366,-5.0981,0;3.4641,-.2679,0;-.5,-7.5981,0;2,3.4641,0;.5,-2.5981,0;0,1.7321,0;-.366,-5.0981,0;.5,-7.5981,0;-2.366,-5.0981,0;2.866,2.9641,0;1.5,-2.5981,0;1.134,4.9641,0;4.3301,-.7679,0;1.5,-7.5981,0;-1,-1.7321,0;-.5,.866,0;1.5,2.5981,0;.5,-3.5981,0;-.366,-6.0981,0;1,0,0;.2679,3.4641,0;-1,-3.4641,0;0,3.4641,0;-1.2321,-3.5981,0;1.366,-6.0981,0;-1.5,-7.5981,0;3.5,-2.0981,0;3.5,-3.0981,0;4,-2.5981,0;-1.866,-4.0981,0;-2.866,-4.0981,0;-2.366,-3.5981,0;-3.366,-5.5981,0;-3.866,-5.0981,0;-3.366,-4.5981,0;2.933,4.0801,0;3.616,4.2631,0;3.799,3.5801,0;3.4821,2.0311,0;3.9821,2.8971,0;4.1651,2.2141,0;1,-1.5981,0;2,-1.5981,0;1.5,-1.0981,0;-.067,-1.116,0;-.933,-.616,0;2.5,-3.0981,0;2.5,-2.0981,0;1.4821,.299,0;1.9821,1.1651,0;2.3481,-.201,0;2.8481,.6651,0;1.116,1.6651,0;.616,.799,0;-1.366,-4.5981,0;-1.366,-5.5981,0;3.2141,-.701,0;3.7141,.1651,0;-.5,-8.0981,0;-.5,-7.0981,0;2.25,3.8971,0;.5,-2.0981,0;-.433,1.9821,0;.134,-5.0981,0;.5,-8.0981,0;-2.366,-5.5981,0;2.616,2.5311,0;1.5,-3.0981,0;1.567,5.2141,0;.701,5.2141,0;4.0801,-1.201,0;4.5801,-.3349,0;1.5,-8.0981,0;1.5,-7.0981,0;-1.5,-1.7321,0;-1,.866,0;1.75,2.1651,0;.933,-3.8481,0;-.799,-6.3481,0;-1.75,-8.0311,0;4.7631,-1.0179,0;2,-7.5981,0;
Duplicates	ChEBI184103_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184103_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184103_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184103_p7.sdf