CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194468 (107683)

Formula C₂₁H₃₆N₄O₁₄

MW 568.53

InChIKey AWPWUSDAPCJRDC-QRTRXNSMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 18

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -5.67

logP -4.5836

PSA 282.54

MR 123.79

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -626.13988

PM7_Total_Energy_ev -7946.16832

PM7_Electronic_Energy_ev -82628.20897

PM7_Dipole_Debye 5.5991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.85

PM7_LUMO_Energy_ev 0.261

PM7_COSMO_Area_square_ang 452.24

PM7_COSMO_Volue_cubic_ang 669.38

PM7_Electron_Affinity_ev -0.261

PM7_Ionization_Energy_ev 9.85

PM7_Energy_Gap_ev 10.111

PM7_Global_Hardness_ev 5.0555

PM7_Global_Softness_ev 0.19780437147660962

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.263875

PM7_Electrophilicity_ev 2.273487315794679

OPENEYE_Name (2~{S})-2-[[2-[[(2~{S})-2-[(2-acetamidoacetyl)amino]-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propanoyl]amino]acetyl]amino]-2-isopropoxy-acetic acid

SMILES C(=O)(C)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)O)OC(C)C)COC1C(C(C(C(O1)C(CO)O)O)O)O

Canonical_SMILES OC[C@H]([C@H]1O[C@H](OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)OC(C)C)NC(=O)CNC(=O)C)[C@H]([C@H]([C@@H]1O)O)O)O

InChI 1/C21H36N4O14/c1-8(2)38-19(20(35)36)25-13(30)5-23-18(34)10(24-12(29)4-22-9(3)27)7-37-21-16(33)14(31)15(32)17(39-21)11(28)6-26/h8,10-11,14-17,19,21,26,28,31-33H,4-7H2,1-3H3,(H,22,27)(H,23,34)(H,24,29)(H,25,30)(H,35,36)/f/h22-25,35H

InChI_3D 1S/C21H36N4O14/c1-8(2)38-19(20(35)36)25-13(30)5-23-18(34)10(24-12(29)4-22-9(3)27)7-37-21-16(33)14(31)15(32)17(39-21)11(28)6-26/h8,10-11,14-17,19,21,26,28,31-33H,4-7H2,1-3H3,(H,22,27)(H,23,34)(H,24,29)(H,25,30)(H,35,36)/t10-,11+,14-,15-,16-,17+,19-,21-/m0/s1

AuxInfo 1/1/N:12,13,11,14,15,17,16,21,1,18,20,2,3,6,7,8,9,4,19,5,10,22,23,24,25,36,26,37,27,28,33,34,35,29,30,32,38,39,31/E:(1,2)(35,36)/F:12,13,11,14,15,17,16,21,1,18,20,2,3,6,7,8,9,4,19,5,10,22,23,24,25,36,26,37,27,28,33,34,35,29,32,30,38,39,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1;;;s2;s3;;;s4s16;s5;s9s17;s12s13;s1s14;s4s15;s2s18;s3s19;d1;d2;d3;d4;d5;s9s10;s5;s6;s7;s8;s17;s20;s10s16;s19s21;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s32;s33;s34;s35;s36;s37;/rC:5.0592,1.3096,0;3.0128,2.9865,0;2.302,7.9013,0;2.2504,5.2561,0;4.6958,7.9423,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9975,.9639,0;4.4382,5.1256,0;5.9754,6.4051,0;3.9511,2.6408,0;1.9563,6.963,0;1.5589,3.3794,0;-3.5748,1.0198,0;1.9046,4.3177,0;3.9273,7.3025,0;-2.5903,1.1954,0;5.2068,5.7654,0;4.8894,2.2951,0;1.6106,6.0246,0;2.843,3.972,0;3.2875,8.0711,0;4.2906,.6698,0;2.2442,2.3468,0;1.6622,8.6699,0;3.2358,5.4258,0;4.5261,8.9278,0;0,2.0104,0;5.6342,7.5966,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.5592,.8443,0;-2.7659,2.1799,0;1.2132,2.441,0;4.567,6.5339,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.1704,1.4331,0;5.8247,.4947,0;6.4667,.791,0;4.7581,4.7413,0;4.1184,5.5099,0;4.054,4.8057,0;5.6555,6.7894,0;6.2953,6.0209,0;6.3597,6.725,0;3.7782,2.1716,0;4.124,3.11,0;2.4255,6.7901,0;1.4871,7.1358,0;2.0281,3.2065,0;1.0898,3.5522,0;-3.6626,1.5121,0;-3.487,.5276,0;1.4355,4.4906,0;3.543,6.9826,0;-2.5025,.7032,0;5.5267,5.3811,0;5.2737,2.615,0;1.1178,5.9397,0;3.2273,4.2919,0;3.4604,8.5403,0;6.0185,7.9165,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.8814,1.2266,0;-2.3835,2.502,0;

Duplicates ChEBI194468;ChEBI194475

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194468.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194468.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194468.sdf

Formula	C₂₁H₃₆N₄O₁₄
MW	568.53
InChIKey	AWPWUSDAPCJRDC-QRTRXNSMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	18
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-5.67
logP	-4.5836
PSA	282.54
MR	123.79
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-626.13988
PM7_Total_Energy_ev	-7946.16832
PM7_Electronic_Energy_ev	-82628.20897
PM7_Dipole_Debye	5.5991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.85
PM7_LUMO_Energy_ev	0.261
PM7_COSMO_Area_square_ang	452.24
PM7_COSMO_Volue_cubic_ang	669.38
PM7_Electron_Affinity_ev	-0.261
PM7_Ionization_Energy_ev	9.85
PM7_Energy_Gap_ev	10.111
PM7_Global_Hardness_ev	5.0555
PM7_Global_Softness_ev	0.19780437147660962
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.263875
PM7_Electrophilicity_ev	2.273487315794679
OPENEYE_Name	(2~{S})-2-[[2-[[(2~{S})-2-[(2-acetamidoacetyl)amino]-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-[(1~{R})-1,2-dihydroxyethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-propanoyl]amino]acetyl]amino]-2-isopropoxy-acetic acid
SMILES	C(=O)(C)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)O)OC(C)C)COC1C(C(C(C(O1)C(CO)O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]1O[C@H](OC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)OC(C)C)NC(=O)CNC(=O)C)[C@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C21H36N4O14/c1-8(2)38-19(20(35)36)25-13(30)5-23-18(34)10(24-12(29)4-22-9(3)27)7-37-21-16(33)14(31)15(32)17(39-21)11(28)6-26/h8,10-11,14-17,19,21,26,28,31-33H,4-7H2,1-3H3,(H,22,27)(H,23,34)(H,24,29)(H,25,30)(H,35,36)/f/h22-25,35H
InChI_3D	1S/C21H36N4O14/c1-8(2)38-19(20(35)36)25-13(30)5-23-18(34)10(24-12(29)4-22-9(3)27)7-37-21-16(33)14(31)15(32)17(39-21)11(28)6-26/h8,10-11,14-17,19,21,26,28,31-33H,4-7H2,1-3H3,(H,22,27)(H,23,34)(H,24,29)(H,25,30)(H,35,36)/t10-,11+,14-,15-,16-,17+,19-,21-/m0/s1
AuxInfo	1/1/N:12,13,11,14,15,17,16,21,1,18,20,2,3,6,7,8,9,4,19,5,10,22,23,24,25,36,26,37,27,28,33,34,35,29,30,32,38,39,31/E:(1,2)(35,36)/F:12,13,11,14,15,17,16,21,1,18,20,2,3,6,7,8,9,4,19,5,10,22,23,24,25,36,26,37,27,28,33,34,35,29,32,30,38,39,31/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1;;;s2;s3;;;s4s16;s5;s9s17;s12s13;s1s14;s4s15;s2s18;s3s19;d1;d2;d3;d4;d5;s9s10;s5;s6;s7;s8;s17;s20;s10s16;s19s21;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s32;s33;s34;s35;s36;s37;/rC:5.0592,1.3096,0;3.0128,2.9865,0;2.302,7.9013,0;2.2504,5.2561,0;4.6958,7.9423,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.9975,.9639,0;4.4382,5.1256,0;5.9754,6.4051,0;3.9511,2.6408,0;1.9563,6.963,0;1.5589,3.3794,0;-3.5748,1.0198,0;1.9046,4.3177,0;3.9273,7.3025,0;-2.5903,1.1954,0;5.2068,5.7654,0;4.8894,2.2951,0;1.6106,6.0246,0;2.843,3.972,0;3.2875,8.0711,0;4.2906,.6698,0;2.2442,2.3468,0;1.6622,8.6699,0;3.2358,5.4258,0;4.5261,8.9278,0;0,2.0104,0;5.6342,7.5966,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-4.5592,.8443,0;-2.7659,2.1799,0;1.2132,2.441,0;4.567,6.5339,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;6.1704,1.4331,0;5.8247,.4947,0;6.4667,.791,0;4.7581,4.7413,0;4.1184,5.5099,0;4.054,4.8057,0;5.6555,6.7894,0;6.2953,6.0209,0;6.3597,6.725,0;3.7782,2.1716,0;4.124,3.11,0;2.4255,6.7901,0;1.4871,7.1358,0;2.0281,3.2065,0;1.0898,3.5522,0;-3.6626,1.5121,0;-3.487,.5276,0;1.4355,4.4906,0;3.543,6.9826,0;-2.5025,.7032,0;5.5267,5.3811,0;5.2737,2.615,0;1.1178,5.9397,0;3.2273,4.2919,0;3.4604,8.5403,0;6.0185,7.9165,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-4.8814,1.2266,0;-2.3835,2.502,0;
Duplicates	ChEBI194468;ChEBI194475
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194468.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194468.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194468.sdf