CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177767_p0 (94026)

Formula C₄₀H₅₀N₈O₁₀

MW 802.88

InChIKey FHZPGIUBXYVUOY-VNFIMDQCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 58

Number_Rings 4

Number_Bonds 111

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 18

HB_Donor 10

HB_Acceptor 10

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.06

logP 1.2899

PSA 295.61

MR 212.057

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.52552

PM7_Total_Energy_ev -10033.37146

PM7_Electronic_Energy_ev -122908.32508

PM7_Dipole_Debye 3.35939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 714.62

PM7_COSMO_Volue_cubic_ang 969.9

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 2.635497005988024

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]-1-[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N)CO)Cc3ccc(cc3)O)NC(=O)C(C)NC(=O)C(Cc4ccc(cc4)O)N

Canonical_SMILES OC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)Cc1ccccc1

InChI 1/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/f/h43-47H,42H2

InChI_3D 1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1

AuxInfo 1/1/N:30,1,2,3,26,4,5,27,8,9,6,7,12,13,10,11,28,33,32,31,34,35,39,14,16,15,18,17,40,38,36,37,29,21,22,24,25,23,19,20,43,42,45,48,46,47,44,41,58,57,56,51,52,54,55,53,49,50/E:(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;s26;s26;s19s27;;s15;s14;s16;s21;;s20s31;s22s35;s23s32;s24s30;s25s33;s20s28s29;s22;s40;s19s37;s23s34;s21s36;s24s38;s25s39;d19;d20;d21;d22;d23;d24;d25;s17;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s42;s42;s43;s43;s44;s45;s46;s47;s48;s56;s57;s58;/rC:-4.6391,2.0437,0;-3.6391,2.0423,0;-5.143,2.9075,0;-3.1378,2.9136,0;-4.6417,3.7788,0;3.0895,5.7966,0;3.9593,4.2954,0;-3.3848,12.7134,0;-1.881,11.8482,0;3.9592,6.3005,0;4.829,4.7993,0;-2.8836,13.5847,0;-1.3797,12.7195,0;-3.6366,3.7863,0;3.0939,4.7966,0;-2.881,11.8496,0;4.8334,5.8044,0;-1.8784,13.5922,0;1.8142,1.8173,0;.4981,3.2926,0;-.1379,4.6577,0;3.8124,.0831,0;-2.1406,6.3866,0;-3.5076,7.0185,0;-4.377,9.2493,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.2412,8.0159,0;2.2286,4.2952,0;-3.1379,4.6531,0;-3.3797,10.9828,0;-.6393,5.5229,0;4.1799,1.4487,0;1.3634,3.7939,0;3.3133,.9497,0;-2.6393,5.5199,0;-4.3744,7.5172,0;-3.8783,10.116,0;.5008,1.5426,0;3.3115,-.7824,0;-4.7451,10.6147,0;2.8142,1.8162,0;-1.1406,6.3882,0;.8621,4.6592,0;-3.506,6.0185,0;-3.8757,8.384,0;1.3151,2.6838,0;-.3687,3.7913,0;-.6366,3.7909,0;4.8124,.082,0;-2.6419,7.2519,0;-2.6423,7.5199,0;-5.377,9.2477,0;5.6987,6.3058,0;-1.3798,14.459,0;5.0464,1.9478,0;-4.8885,1.6103,0;-3.3891,1.6093,0;-5.643,2.906,0;-2.6378,2.9129,0;-4.8937,4.2107,0;2.6557,6.0453,0;3.9593,3.7954,0;-3.8848,12.712,0;-1.6309,11.4153,0;3.957,6.8005,0;5.2617,4.5487,0;-3.1355,14.0166,0;-.8797,12.7188,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.9918,8.4493,0;-5.4905,7.5825,0;-5.6745,8.2652,0;2.4793,3.8626,0;1.978,4.7279,0;-2.7045,4.4037,0;-3.5713,4.9024,0;-2.9463,10.7335,0;-3.8131,11.2322,0;-1.0719,5.2723,0;-.2066,5.7736,0;3.9303,1.882,0;4.4294,1.0155,0;1.614,3.3613,0;2.88,.7001,0;-2.2059,5.2705,0;-4.6237,7.0838,0;-3.4449,9.8667,0;3.561,-1.2157,0;2.8115,-.7818,0;-5.1778,10.3641,0;-4.7459,11.1147,0;3.0647,2.249,0;-.8912,6.8216,0;1.1114,5.0926,0;-3.9387,5.7679,0;-3.3757,8.3848,0;5.6979,6.8058,0;-1.6304,14.8916,0;5.0469,2.4478,0;

Duplicates ChEBI177767_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p0.sdf

Formula	C₄₀H₅₀N₈O₁₀
MW	802.88
InChIKey	FHZPGIUBXYVUOY-VNFIMDQCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	58
Number_Rings	4
Number_Bonds	111
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	18
HB_Donor	10
HB_Acceptor	10
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.06
logP	1.2899
PSA	295.61
MR	212.057
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.52552
PM7_Total_Energy_ev	-10033.37146
PM7_Electronic_Energy_ev	-122908.32508
PM7_Dipole_Debye	3.35939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	714.62
PM7_COSMO_Volue_cubic_ang	969.9
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	2.635497005988024
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]-1-[(2~{S})-2-[[2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N)CO)Cc3ccc(cc3)O)NC(=O)C(C)NC(=O)C(Cc4ccc(cc4)O)N
Canonical_SMILES	OC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)Cc1ccccc1
InChI	1/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/f/h43-47H,42H2
InChI_3D	1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1
AuxInfo	1/1/N:30,1,2,3,26,4,5,27,8,9,6,7,12,13,10,11,28,33,32,31,34,35,39,14,16,15,18,17,40,38,36,37,29,21,22,24,25,23,19,20,43,42,45,48,46,47,44,41,58,57,56,51,52,54,55,53,49,50/E:(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;s26;s26;s19s27;;s15;s14;s16;s21;;s20s31;s22s35;s23s32;s24s30;s25s33;s20s28s29;s22;s40;s19s37;s23s34;s21s36;s24s38;s25s39;d19;d20;d21;d22;d23;d24;d25;s17;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s42;s42;s43;s43;s44;s45;s46;s47;s48;s56;s57;s58;/rC:-4.6391,2.0437,0;-3.6391,2.0423,0;-5.143,2.9075,0;-3.1378,2.9136,0;-4.6417,3.7788,0;3.0895,5.7966,0;3.9593,4.2954,0;-3.3848,12.7134,0;-1.881,11.8482,0;3.9592,6.3005,0;4.829,4.7993,0;-2.8836,13.5847,0;-1.3797,12.7195,0;-3.6366,3.7863,0;3.0939,4.7966,0;-2.881,11.8496,0;4.8334,5.8044,0;-1.8784,13.5922,0;1.8142,1.8173,0;.4981,3.2926,0;-.1379,4.6577,0;3.8124,.0831,0;-2.1406,6.3866,0;-3.5076,7.0185,0;-4.377,9.2493,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-5.2412,8.0159,0;2.2286,4.2952,0;-3.1379,4.6531,0;-3.3797,10.9828,0;-.6393,5.5229,0;4.1799,1.4487,0;1.3634,3.7939,0;3.3133,.9497,0;-2.6393,5.5199,0;-4.3744,7.5172,0;-3.8783,10.116,0;.5008,1.5426,0;3.3115,-.7824,0;-4.7451,10.6147,0;2.8142,1.8162,0;-1.1406,6.3882,0;.8621,4.6592,0;-3.506,6.0185,0;-3.8757,8.384,0;1.3151,2.6838,0;-.3687,3.7913,0;-.6366,3.7909,0;4.8124,.082,0;-2.6419,7.2519,0;-2.6423,7.5199,0;-5.377,9.2477,0;5.6987,6.3058,0;-1.3798,14.459,0;5.0464,1.9478,0;-4.8885,1.6103,0;-3.3891,1.6093,0;-5.643,2.906,0;-2.6378,2.9129,0;-4.8937,4.2107,0;2.6557,6.0453,0;3.9593,3.7954,0;-3.8848,12.712,0;-1.6309,11.4153,0;3.957,6.8005,0;5.2617,4.5487,0;-3.1355,14.0166,0;-.8797,12.7188,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-4.9918,8.4493,0;-5.4905,7.5825,0;-5.6745,8.2652,0;2.4793,3.8626,0;1.978,4.7279,0;-2.7045,4.4037,0;-3.5713,4.9024,0;-2.9463,10.7335,0;-3.8131,11.2322,0;-1.0719,5.2723,0;-.2066,5.7736,0;3.9303,1.882,0;4.4294,1.0155,0;1.614,3.3613,0;2.88,.7001,0;-2.2059,5.2705,0;-4.6237,7.0838,0;-3.4449,9.8667,0;3.561,-1.2157,0;2.8115,-.7818,0;-5.1778,10.3641,0;-4.7459,11.1147,0;3.0647,2.249,0;-.8912,6.8216,0;1.1114,5.0926,0;-3.9387,5.7679,0;-3.3757,8.3848,0;5.6979,6.8058,0;-1.6304,14.8916,0;5.0469,2.4478,0;
Duplicates	ChEBI177767_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177767_p0.sdf