CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189233_p7 (103483)

Formula C₃₉H₅₆N₉O₉

MW 794.93

InChIKey NTSBFTNRWQVBCA-HHRIQTGNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 115

Number_Heavy_Atoms 57

Number_Rings 3

Number_Bonds 117

Rotat_Bonds 30

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 18

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP 1.82

logP 2.3628

PSA 292.21

MR 212.204

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.12368

PM7_Total_Energy_ev -9884.25313

PM7_Electronic_Energy_ev -129785.87552

PM7_Dipole_Debye 38.84354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.143

PM7_LUMO_Energy_ev 1.132

PM7_COSMO_Area_square_ang 667.1

PM7_COSMO_Volue_cubic_ang 992.44

PM7_Electron_Affinity_ev -1.132

PM7_Ionization_Energy_ev 5.143

PM7_Energy_Gap_ev 6.275

PM7_Global_Hardness_ev 3.1375

PM7_Global_Softness_ev 0.3187250996015936

PM7_Chemical_Potential_ev -2.0055

PM7_Electronigativity_ev 2.0055

PM7_Back_Donation_Energy_ev -0.784375

PM7_Electrophilicity_ev 0.6409609960159363

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(1~{S},2~{S})-1-[[(1~{S},2~{S})-1-[[(1~{S})-1-carboxylato-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-4-oxo-butanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(Cc3cnc[nH]3)[NH3+]

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)[NH3+])CC(C)C)CC(=O)O)C

InChI 1/C39H57N9O9/c1-7-21(5)32(37(54)46-30(39(56)57)14-23-17-42-27-12-10-9-11-25(23)27)48-38(55)33(22(6)8-2)47-36(53)29(16-31(49)50)45-35(52)28(13-20(3)4)44-34(51)26(40)15-24-18-41-19-43-24/h9-12,17-22,26,28-30,32-33,42H,7-8,13-16,40H2,1-6H3,(H,41,43)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,50)(H,56,57)/p-1/fC39H56N9O9/h40,43-48H/q-1

InChI_3D 1S/C39H57N9O9/c1-7-21(5)32(37(54)46-30(39(56)57)14-23-17-42-27-12-10-9-11-25(23)27)48-38(55)33(22(6)8-2)47-36(53)29(16-31(49)50)45-35(52)28(13-20(3)4)44-34(51)26(40)15-24-18-41-19-43-24/h9-12,17-22,26,28-30,32-33,42H,7-8,13-16,40H2,1-6H3,(H,41,43)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,50)(H,56,57)/p+1/t21-,22-,26-,28-,29-,30-,32-,33-/m0/s1

AuxInfo 1/1/N:20,19,21,22,24,23,29,28,1,2,3,4,30,25,26,27,6,5,7,37,39,38,9,11,8,31,10,33,32,36,17,35,34,12,14,13,16,15,18,43,40,41,42,45,44,48,46,47,54,56,49,51,50,53,52,55,57/E:(3,4)(49,50)(56,57)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d6s8;d4s8;d5;;;;;;;;;;;;;;s9;s11;s17;s19;s20;;s12s26;s13s27;s14s30;s15;s16;s18s25;s21s22s30;s23s28s34;s24s29s35;s5d7;s6s10;s7s11;s31;s14s32;s12s33;s13s34;s15s35;s16s36;d12;d13;d14;d15;d16;d17;d18;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s43;s44;s45;s46;s47;s48;s43;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;14.4138,-5.4815,0;3.2858,.5023,0;15.7272,-6.433,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;14.1076,-6.4335,0;11.8965,-6.1004,0;8.0622,-3.1403,0;10.3004,-3.9903,0;6.677,-3.7311,0;5.2377,-3.2881,0;10.9154,-2.2133,0;2.5924,-3.2369,0;5.4411,.0732,0;4.4058,-7.2007,0;9.0162,-6.5104,0;7.7561,-5.8683,0;7.0101,-1.52,0;3.8436,-5.0365,0;3.2345,-1.9769,0;13.1565,-6.7425,0;9.9644,-2.5223,0;5.7501,-.8779,0;4.6138,-6.2226,0;9.6583,-5.2504,0;12.2054,-7.0515,0;9.0133,-2.8313,0;10.6094,-4.9414,0;6.368,-2.7801,0;5.0297,-4.2663,0;3.5435,-2.9279,0;8.7072,-5.5593,0;6.0591,-1.829,0;4.8217,-5.2444,0;15.4152,-5.4812,0;2.6938,1.3169,0;14.915,-7.024,0;11.2544,-7.3605,0;9.3223,-3.7824,0;10.9183,-5.8925,0;7.3191,-2.4711,0;6.0078,-4.4742,0;4.4945,-2.619,0;12.5656,-5.3573,0;7.8543,-4.1184,0;10.9696,-3.2472,0;7.6551,-3.9391,0;6.1887,-2.9792,0;11.1234,-1.2352,0;2.3844,-4.2151,0;11.6585,-2.8825,0;1.8493,-2.5678,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;14.1192,-5.0775,0;3.7858,.5023,0;16.203,-6.5867,0;4.9656,-.0813,0;5.9167,.2276,0;5.2866,.5487,0;4.8949,-7.3047,0;4.3018,-7.6898,0;3.9167,-7.0967,0;8.5407,-6.6649,0;9.4917,-6.3559,0;9.1707,-6.9859,0;7.9106,-6.3438,0;7.6017,-5.3928,0;7.2806,-6.0228,0;7.1646,-1.9956,0;6.8556,-1.0445,0;7.4857,-1.3655,0;3.9476,-4.5474,0;3.7396,-5.5255,0;3.3545,-4.9325,0;2.759,-2.1314,0;3.71,-1.8224,0;13.311,-7.2181,0;13.002,-6.267,0;9.8099,-2.0468,0;10.1188,-2.9978,0;6.2256,-.7234,0;5.2745,-1.0324,0;4.1247,-6.1186,0;5.1028,-6.3265,0;9.8128,-5.7259,0;9.5038,-4.7748,0;12.3599,-7.527,0;8.8588,-2.3557,0;11.0849,-4.7869,0;5.8925,-2.9345,0;4.5406,-4.1623,0;3.698,-3.4035,0;8.5527,-5.0838,0;5.5835,-1.9835,0;5.3108,-5.3484,0;2.8483,1.7924,0;14.9144,-7.524,0;11.4089,-7.836,0;10.7788,-7.5149,0;8.9877,-4.1539,0;10.5837,-6.264,0;7.4231,-1.982,0;6.1623,-4.9498,0;4.5985,-2.1299,0;11.0999,-6.8849,0;

Duplicates ChEBI189233_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p7.sdf

Formula	C₃₉H₅₆N₉O₉
MW	794.93
InChIKey	NTSBFTNRWQVBCA-HHRIQTGNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	115
Number_Heavy_Atoms	57
Number_Rings	3
Number_Bonds	117
Rotat_Bonds	30
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	18
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	1.82
logP	2.3628
PSA	292.21
MR	212.204
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.12368
PM7_Total_Energy_ev	-9884.25313
PM7_Electronic_Energy_ev	-129785.87552
PM7_Dipole_Debye	38.84354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.143
PM7_LUMO_Energy_ev	1.132
PM7_COSMO_Area_square_ang	667.1
PM7_COSMO_Volue_cubic_ang	992.44
PM7_Electron_Affinity_ev	-1.132
PM7_Ionization_Energy_ev	5.143
PM7_Energy_Gap_ev	6.275
PM7_Global_Hardness_ev	3.1375
PM7_Global_Softness_ev	0.3187250996015936
PM7_Chemical_Potential_ev	-2.0055
PM7_Electronigativity_ev	2.0055
PM7_Back_Donation_Energy_ev	-0.784375
PM7_Electrophilicity_ev	0.6409609960159363
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-[[(1~{S},2~{S})-1-[[(1~{S},2~{S})-1-[[(1~{S})-1-carboxylato-2-(1~{H}-indol-3-yl)ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-2-methyl-butyl]amino]-4-oxo-butanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CC(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(Cc3cnc[nH]3)[NH3+]
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)[NH3+])CC(C)C)CC(=O)O)C
InChI	1/C39H57N9O9/c1-7-21(5)32(37(54)46-30(39(56)57)14-23-17-42-27-12-10-9-11-25(23)27)48-38(55)33(22(6)8-2)47-36(53)29(16-31(49)50)45-35(52)28(13-20(3)4)44-34(51)26(40)15-24-18-41-19-43-24/h9-12,17-22,26,28-30,32-33,42H,7-8,13-16,40H2,1-6H3,(H,41,43)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,50)(H,56,57)/p-1/fC39H56N9O9/h40,43-48H/q-1
InChI_3D	1S/C39H57N9O9/c1-7-21(5)32(37(54)46-30(39(56)57)14-23-17-42-27-12-10-9-11-25(23)27)48-38(55)33(22(6)8-2)47-36(53)29(16-31(49)50)45-35(52)28(13-20(3)4)44-34(51)26(40)15-24-18-41-19-43-24/h9-12,17-22,26,28-30,32-33,42H,7-8,13-16,40H2,1-6H3,(H,41,43)(H,44,51)(H,45,52)(H,46,54)(H,47,53)(H,48,55)(H,49,50)(H,56,57)/p+1/t21-,22-,26-,28-,29-,30-,32-,33-/m0/s1
AuxInfo	1/1/N:20,19,21,22,24,23,29,28,1,2,3,4,30,25,26,27,6,5,7,37,39,38,9,11,8,31,10,33,32,36,17,35,34,12,14,13,16,15,18,43,40,41,42,45,44,48,46,47,54,56,49,51,50,53,52,55,57/E:(3,4)(49,50)(56,57)/F:m/E:m/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNOOOOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d6s8;d4s8;d5;;;;;;;;;;;;;;s9;s11;s17;s19;s20;;s12s26;s13s27;s14s30;s15;s16;s18s25;s21s22s30;s23s28s34;s24s29s35;s5d7;s6s10;s7s11;s31;s14s32;s12s33;s13s34;s15s35;s16s36;d12;d13;d14;d15;d16;d17;d18;s17;s18;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s41;s42;s43;s43;s44;s45;s46;s47;s48;s43;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;14.4138,-5.4815,0;3.2858,.5023,0;15.7272,-6.433,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;14.1076,-6.4335,0;11.8965,-6.1004,0;8.0622,-3.1403,0;10.3004,-3.9903,0;6.677,-3.7311,0;5.2377,-3.2881,0;10.9154,-2.2133,0;2.5924,-3.2369,0;5.4411,.0732,0;4.4058,-7.2007,0;9.0162,-6.5104,0;7.7561,-5.8683,0;7.0101,-1.52,0;3.8436,-5.0365,0;3.2345,-1.9769,0;13.1565,-6.7425,0;9.9644,-2.5223,0;5.7501,-.8779,0;4.6138,-6.2226,0;9.6583,-5.2504,0;12.2054,-7.0515,0;9.0133,-2.8313,0;10.6094,-4.9414,0;6.368,-2.7801,0;5.0297,-4.2663,0;3.5435,-2.9279,0;8.7072,-5.5593,0;6.0591,-1.829,0;4.8217,-5.2444,0;15.4152,-5.4812,0;2.6938,1.3169,0;14.915,-7.024,0;11.2544,-7.3605,0;9.3223,-3.7824,0;10.9183,-5.8925,0;7.3191,-2.4711,0;6.0078,-4.4742,0;4.4945,-2.619,0;12.5656,-5.3573,0;7.8543,-4.1184,0;10.9696,-3.2472,0;7.6551,-3.9391,0;6.1887,-2.9792,0;11.1234,-1.2352,0;2.3844,-4.2151,0;11.6585,-2.8825,0;1.8493,-2.5678,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;14.1192,-5.0775,0;3.7858,.5023,0;16.203,-6.5867,0;4.9656,-.0813,0;5.9167,.2276,0;5.2866,.5487,0;4.8949,-7.3047,0;4.3018,-7.6898,0;3.9167,-7.0967,0;8.5407,-6.6649,0;9.4917,-6.3559,0;9.1707,-6.9859,0;7.9106,-6.3438,0;7.6017,-5.3928,0;7.2806,-6.0228,0;7.1646,-1.9956,0;6.8556,-1.0445,0;7.4857,-1.3655,0;3.9476,-4.5474,0;3.7396,-5.5255,0;3.3545,-4.9325,0;2.759,-2.1314,0;3.71,-1.8224,0;13.311,-7.2181,0;13.002,-6.267,0;9.8099,-2.0468,0;10.1188,-2.9978,0;6.2256,-.7234,0;5.2745,-1.0324,0;4.1247,-6.1186,0;5.1028,-6.3265,0;9.8128,-5.7259,0;9.5038,-4.7748,0;12.3599,-7.527,0;8.8588,-2.3557,0;11.0849,-4.7869,0;5.8925,-2.9345,0;4.5406,-4.1623,0;3.698,-3.4035,0;8.5527,-5.0838,0;5.5835,-1.9835,0;5.3108,-5.3484,0;2.8483,1.7924,0;14.9144,-7.524,0;11.4089,-7.836,0;10.7788,-7.5149,0;8.9877,-4.1539,0;10.5837,-6.264,0;7.4231,-1.982,0;6.1623,-4.9498,0;4.5985,-2.1299,0;11.0999,-6.8849,0;
Duplicates	ChEBI189233_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189233_p7.sdf