CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42265 (13108)

Formula C₂₈H₅₀N₄O₇

MW 554.73

InChIKey DOGIDQKFVLKMLQ-DXBWVGEPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 89

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.2

logP 2.3375

PSA 157.44

MR 149.182

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.33335

PM7_Total_Energy_ev -6927.89861

PM7_Electronic_Energy_ev -77471.55586

PM7_Dipole_Debye 6.30139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev 0.411

PM7_COSMO_Area_square_ang 531.95

PM7_COSMO_Volue_cubic_ang 745.55

PM7_Electron_Affinity_ev -0.411

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 9.732

PM7_Global_Hardness_ev 4.866

PM7_Global_Softness_ev 0.20550760378133992

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.2165

PM7_Electrophilicity_ev 2.039357274969174

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{S},3~{S})-2-[acetyl(methyl)amino]-3-methyl-pentanoyl]amino]-~{N}-[(1~{S},2~{R})-2-hydroxy-1-[[(1~{S})-3-methyl-1-[(2~{R})-2-methyloxirane-2-carbonyl]butyl]carbamoyl]propyl]-3-methyl-pentanamide

SMILES C(=O)(C1(CO1)C)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)N(C(=O)C)C

Canonical_SMILES CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@]1(C)OC1)CC(C)C)[C@H](O)C)NC(=O)[C@@H](N(C(=O)C)C)[C@H](CC)C)C

InChI 1/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/f/h29-31H

InChI_3D 1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,15,16,8,9,17,18,19,20,6,25,26,27,28,2,21,23,22,24,1,4,3,5,7,29,31,30,32,39,34,33,36,35,37,38/E:(3,4)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2;s7;;;;;;;;;s10;s11;;s1s20;s3;s4;s5;s12s13s20;s14s18s23;s15s19s24;s16s22;s3s21;s4s22;s5s23;s2s17s24;d1;d2;d3;d4;d5;s6s7;s28;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s39;/rC:1.9399,.3413,0;5.2193,5.854,0;1.5231,2.954,0;3.3255,4.5299,0;3.7189,5.9836,0;;1,0,0;6.204,5.6796,0;1.3033,-1.7235,0;7.2642,3.8325,0;4.4164,9.9223,0;3.9093,-.0074,0;5.0683,.8029,0;5.1205,3.1965,0;3.083,8.1273,0;2.0462,5.9081,0;5.5213,7.5595,0;6.2795,4.0069,0;4.242,8.9377,0;3.099,1.1517,0;2.1143,1.326,0;1.6974,3.9387,0;4.3101,4.3556,0;3.8933,6.9683,0;4.0837,.9773,0;5.2948,4.1812,0;4.0676,7.953,0;1.8718,4.9234,0;2.2887,2.3107,0;2.6821,3.7644,0;4.4845,5.3403,0;4.878,6.7939,0;2.7055,-.302,0;4.576,5.0884,0;.5831,2.6127,0;2.9841,5.4699,0;2.779,5.6423,0;.5,.8682,0;.8871,5.0978,0;-.0866,-.4924,0;-.47,.1707,0;6.1168,5.1873,0;6.2912,6.172,0;6.6963,5.5925,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;7.177,3.3402,0;7.3514,4.3248,0;7.7565,3.7453,0;3.924,10.0095,0;4.9087,9.8352,0;4.5035,10.4147,0;3.417,.0798,0;4.4016,-.0946,0;3.8221,-.4997,0;4.9812,.3106,0;5.1555,1.2953,0;5.5607,.7158,0;4.6281,3.2837,0;5.6128,3.1094,0;5.0333,2.7042,0;2.9958,7.635,0;3.1701,8.6197,0;2.5906,8.2145,0;2.5385,5.8209,0;1.5538,5.9953,0;2.1333,6.4004,0;5.9041,7.2378,0;5.1385,7.8812,0;5.843,7.9423,0;6.3667,4.4992,0;6.1923,3.5145,0;4.7343,8.8505,0;3.7497,9.0248,0;3.1862,1.644,0;3.0118,.6593,0;1.622,1.4132,0;1.2051,4.0259,0;4.223,3.8632,0;3.4009,7.0555,0;4.1708,1.4696,0;5.382,4.6736,0;4.56,7.8658,0;2.3641,4.8362,0;2.7586,2.4814,0;2.8528,3.2944,0;4.9545,5.5109,0;.7165,5.5677,0;

Duplicates ChEBI42265

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42265.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42265.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42265.sdf

Formula	C₂₈H₅₀N₄O₇
MW	554.73
InChIKey	DOGIDQKFVLKMLQ-DXBWVGEPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	89
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.2
logP	2.3375
PSA	157.44
MR	149.182
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.33335
PM7_Total_Energy_ev	-6927.89861
PM7_Electronic_Energy_ev	-77471.55586
PM7_Dipole_Debye	6.30139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	0.411
PM7_COSMO_Area_square_ang	531.95
PM7_COSMO_Volue_cubic_ang	745.55
PM7_Electron_Affinity_ev	-0.411
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	9.732
PM7_Global_Hardness_ev	4.866
PM7_Global_Softness_ev	0.20550760378133992
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.2165
PM7_Electrophilicity_ev	2.039357274969174
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{S},3~{S})-2-[acetyl(methyl)amino]-3-methyl-pentanoyl]amino]-~{N}-[(1~{S},2~{R})-2-hydroxy-1-[[(1~{S})-3-methyl-1-[(2~{R})-2-methyloxirane-2-carbonyl]butyl]carbamoyl]propyl]-3-methyl-pentanamide
SMILES	C(=O)(C1(CO1)C)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)N(C(=O)C)C
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@]1(C)OC1)CC(C)C)[C@H](O)C)NC(=O)[C@@H](N(C(=O)C)C)[C@H](CC)C)C
InChI	1/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/f/h29-31H
InChI_3D	1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,15,16,8,9,17,18,19,20,6,25,26,27,28,2,21,23,22,24,1,4,3,5,7,29,31,30,32,39,34,33,36,35,37,38/E:(3,4)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2;s7;;;;;;;;;s10;s11;;s1s20;s3;s4;s5;s12s13s20;s14s18s23;s15s19s24;s16s22;s3s21;s4s22;s5s23;s2s17s24;d1;d2;d3;d4;d5;s6s7;s28;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s39;/rC:1.9399,.3413,0;5.2193,5.854,0;1.5231,2.954,0;3.3255,4.5299,0;3.7189,5.9836,0;;1,0,0;6.204,5.6796,0;1.3033,-1.7235,0;7.2642,3.8325,0;4.4164,9.9223,0;3.9093,-.0074,0;5.0683,.8029,0;5.1205,3.1965,0;3.083,8.1273,0;2.0462,5.9081,0;5.5213,7.5595,0;6.2795,4.0069,0;4.242,8.9377,0;3.099,1.1517,0;2.1143,1.326,0;1.6974,3.9387,0;4.3101,4.3556,0;3.8933,6.9683,0;4.0837,.9773,0;5.2948,4.1812,0;4.0676,7.953,0;1.8718,4.9234,0;2.2887,2.3107,0;2.6821,3.7644,0;4.4845,5.3403,0;4.878,6.7939,0;2.7055,-.302,0;4.576,5.0884,0;.5831,2.6127,0;2.9841,5.4699,0;2.779,5.6423,0;.5,.8682,0;.8871,5.0978,0;-.0866,-.4924,0;-.47,.1707,0;6.1168,5.1873,0;6.2912,6.172,0;6.6963,5.5925,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;7.177,3.3402,0;7.3514,4.3248,0;7.7565,3.7453,0;3.924,10.0095,0;4.9087,9.8352,0;4.5035,10.4147,0;3.417,.0798,0;4.4016,-.0946,0;3.8221,-.4997,0;4.9812,.3106,0;5.1555,1.2953,0;5.5607,.7158,0;4.6281,3.2837,0;5.6128,3.1094,0;5.0333,2.7042,0;2.9958,7.635,0;3.1701,8.6197,0;2.5906,8.2145,0;2.5385,5.8209,0;1.5538,5.9953,0;2.1333,6.4004,0;5.9041,7.2378,0;5.1385,7.8812,0;5.843,7.9423,0;6.3667,4.4992,0;6.1923,3.5145,0;4.7343,8.8505,0;3.7497,9.0248,0;3.1862,1.644,0;3.0118,.6593,0;1.622,1.4132,0;1.2051,4.0259,0;4.223,3.8632,0;3.4009,7.0555,0;4.1708,1.4696,0;5.382,4.6736,0;4.56,7.8658,0;2.3641,4.8362,0;2.7586,2.4814,0;2.8528,3.2944,0;4.9545,5.5109,0;.7165,5.5677,0;
Duplicates	ChEBI42265
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42265.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42265.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042250-0000042499/ChEBI42265.sdf