CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16314 (5549)

Formula C₃₅H₄₄N₄O₁₆

MW 776.75

InChIKey RGBIJPWAWLXPOC-FITNFZBDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 55

Number_Rings 2

Number_Bonds 100

Rotat_Bonds 36

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 20

HB_Donor 9

HB_Acceptor 14

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -3.79

logP 2.7086

PSA 325.27

MR 186.628

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -684.27123

PM7_Total_Energy_ev -10365.52129

PM7_Electronic_Energy_ev -116750.23035

PM7_Dipole_Debye 7.64635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -0.197

PM7_COSMO_Area_square_ang 667.79

PM7_COSMO_Volue_cubic_ang 902.98

PM7_Electron_Affinity_ev 0.197

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 8.719

PM7_Global_Hardness_ev 4.3595

PM7_Global_Softness_ev 0.22938410368161485

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -1.089875

PM7_Electrophilicity_ev 2.38120108383989

OPENEYE_Name (3~{R},4~{S})-7-[[(1~{S})-1-carboxy-4-[[(1~{S})-1-carboxy-4-[2-[4-[[5-(formamidomethyl)-3-furyl]methoxy]phenyl]ethylamino]-4-oxo-butyl]amino]-4-oxo-butyl]amino]-7-oxo-heptane-1,3,4-tricarboxylic acid

SMILES c1cc(ccc1CCNC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)C(C(=O)O)CCC(=O)O)OCc2cc(oc2)CNC=O

Canonical_SMILES O=CNCc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H]([C@H](C(=O)O)CCC(=O)O)C(=O)O

InChI 1/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/f/h36-39,44,46,48,50,52H

InChI_3D 1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t24-,25+,26-,27-/m0/s1

AuxInfo 1/1/N:1,2,3,4,28,30,27,29,25,23,24,26,20,31,5,22,21,6,11,7,8,9,10,32,33,34,35,12,14,13,15,16,17,18,19,36,37,39,38,40,41,43,42,44,50,45,51,46,52,47,53,48,54,55,49/E:(1,2)(3,4)(44,45)(46,47)(48,49)(50,51)(52,53)/F:1,2,3,4,28,30,27,29,25,23,24,26,20,31,5,22,21,6,11,7,8,9,10,32,33,34,35,12,14,13,15,16,17,18,19,36,37,39,38,40,41,43,42,50,44,51,45,52,46,53,47,54,48,55,49/E:(1,2)(3,4)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;;;;;;;;;s7;s8;s10;s12;s13;s14;s15;s23;s25;s24;s26;s20;s16s28;s17s30s32;s18s27;s19s29;s11s22;s12s31;s13s34;s14s35;d11;d12;d13;d14;d15;d16;d17;d18;d19;s6s10;s15;s16;s17;s18;s19;s9s21;s1;s2;s3;s4;s5;s6;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s50;s51;s52;s53;s54;/rC:.3582,-3.5601,0;1.9423,-4.2677,0;.7681,-2.6423,0;2.3523,-3.3499,0;;1.3133,.9518,0;.9474,-4.3681,0;1.0015,0,0;1.7673,-2.5325,0;-.3065,.9518,0;-2.4172,2.5471,0;.3107,-7.917,0;-2.3154,-11.6725,0;-3.3599,-16.1345,0;-6.2148,-22.5259,0;-5.4965,-18.4658,0;-4.0782,-20.1945,0;.0002,-11.064,0;-4.4519,-14.0039,0;.5395,-5.2812,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.0972,-8.8301,0;-2.7232,-12.5856,0;-3.7677,-17.0475,0;-5.8069,-21.6128,0;-.505,-9.7431,0;-4.1756,-17.9606,0;-3.131,-13.4986,0;-5.3991,-20.6997,0;.1317,-6.1942,0;-4.5834,-18.8736,0;-4.9913,-19.7867,0;-.9129,-10.6562,0;-3.5389,-14.4117,0;-2.2089,1.5691,0;-.2762,-7.1073,0;-1.3207,-11.5692,0;-3.9467,-15.3248,0;-1.6743,3.2165,0;1.3053,-7.8137,0;-2.9022,-10.8628,0;-2.3653,-16.0312,0;-7.2094,-22.6292,0;-5.5998,-17.4712,0;-3.9749,-21.1892,0;.1035,-12.0586,0;-5.2616,-14.5907,0;.5008,1.5426,0;-5.628,-23.3356,0;-6.3062,-19.0526,0;-3.2685,-19.6077,0;.8099,-10.4772,0;-4.5553,-13.0092,0;2.1751,-1.6195,0;-.1391,-3.6125,0;2.2351,-4.673,0;.4735,-2.2383,0;2.8498,-3.2997,0;-.2944,-.4041,0;1.789,1.1056,0;-2.8928,2.7014,0;.996,-5.4851,0;.083,-5.0772,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;.3593,-9.034,0;-.5537,-8.6261,0;-3.1797,-12.3817,0;-2.2667,-12.7895,0;-3.3112,-17.2515,0;-4.2243,-16.8436,0;-6.2635,-21.4089,0;-5.3504,-21.8167,0;-.0485,-9.947,0;-.9616,-9.5392,0;-3.719,-18.1645,0;-4.6321,-17.7567,0;-3.5876,-13.2947,0;-2.6745,-13.7026,0;-5.8556,-20.4958,0;-4.9426,-20.9037,0;.5882,-6.3981,0;-.3248,-5.9903,0;-4.1269,-19.0776,0;-5.4478,-19.5828,0;-1.3694,-10.4522,0;-3.0823,-14.6156,0;-2.5803,1.2343,0;-.7735,-7.1589,0;-1.0273,-11.9741,0;-4.444,-15.3764,0;-5.8319,-23.7921,0;-6.7627,-18.8487,0;-2.8119,-19.8116,0;1.2664,-10.6811,0;-5.0118,-12.8053,0;

Duplicates ChEBI16314

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16314.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16314.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16314.sdf

Formula	C₃₅H₄₄N₄O₁₆
MW	776.75
InChIKey	RGBIJPWAWLXPOC-FITNFZBDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	55
Number_Rings	2
Number_Bonds	100
Rotat_Bonds	36
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	20
HB_Donor	9
HB_Acceptor	14
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-3.79
logP	2.7086
PSA	325.27
MR	186.628
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-684.27123
PM7_Total_Energy_ev	-10365.52129
PM7_Electronic_Energy_ev	-116750.23035
PM7_Dipole_Debye	7.64635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-0.197
PM7_COSMO_Area_square_ang	667.79
PM7_COSMO_Volue_cubic_ang	902.98
PM7_Electron_Affinity_ev	0.197
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	8.719
PM7_Global_Hardness_ev	4.3595
PM7_Global_Softness_ev	0.22938410368161485
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-1.089875
PM7_Electrophilicity_ev	2.38120108383989
OPENEYE_Name	(3~{R},4~{S})-7-[[(1~{S})-1-carboxy-4-[[(1~{S})-1-carboxy-4-[2-[4-[[5-(formamidomethyl)-3-furyl]methoxy]phenyl]ethylamino]-4-oxo-butyl]amino]-4-oxo-butyl]amino]-7-oxo-heptane-1,3,4-tricarboxylic acid
SMILES	c1cc(ccc1CCNC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)C(C(=O)O)CCC(=O)O)OCc2cc(oc2)CNC=O
Canonical_SMILES	O=CNCc1occ(c1)COc1ccc(cc1)CCNC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)CC[C@@H]([C@H](C(=O)O)CCC(=O)O)C(=O)O
InChI	1/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/f/h36-39,44,46,48,50,52H
InChI_3D	1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t24-,25+,26-,27-/m0/s1
AuxInfo	1/1/N:1,2,3,4,28,30,27,29,25,23,24,26,20,31,5,22,21,6,11,7,8,9,10,32,33,34,35,12,14,13,15,16,17,18,19,36,37,39,38,40,41,43,42,44,50,45,51,46,52,47,53,48,54,55,49/E:(1,2)(3,4)(44,45)(46,47)(48,49)(50,51)(52,53)/F:1,2,3,4,28,30,27,29,25,23,24,26,20,31,5,22,21,6,11,7,8,9,10,32,33,34,35,12,14,13,15,16,17,18,19,36,37,39,38,40,41,43,42,50,44,51,45,52,46,53,47,54,48,55,49/E:(1,2)(3,4)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;;;;;;;;;s7;s8;s10;s12;s13;s14;s15;s23;s25;s24;s26;s20;s16s28;s17s30s32;s18s27;s19s29;s11s22;s12s31;s13s34;s14s35;d11;d12;d13;d14;d15;d16;d17;d18;d19;s6s10;s15;s16;s17;s18;s19;s9s21;s1;s2;s3;s4;s5;s6;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s50;s51;s52;s53;s54;/rC:.3582,-3.5601,0;1.9423,-4.2677,0;.7681,-2.6423,0;2.3523,-3.3499,0;;1.3133,.9518,0;.9474,-4.3681,0;1.0015,0,0;1.7673,-2.5325,0;-.3065,.9518,0;-2.4172,2.5471,0;.3107,-7.917,0;-2.3154,-11.6725,0;-3.3599,-16.1345,0;-6.2148,-22.5259,0;-5.4965,-18.4658,0;-4.0782,-20.1945,0;.0002,-11.064,0;-4.4519,-14.0039,0;.5395,-5.2812,0;1.5883,-.8097,0;-1.2577,1.2604,0;-.0972,-8.8301,0;-2.7232,-12.5856,0;-3.7677,-17.0475,0;-5.8069,-21.6128,0;-.505,-9.7431,0;-4.1756,-17.9606,0;-3.131,-13.4986,0;-5.3991,-20.6997,0;.1317,-6.1942,0;-4.5834,-18.8736,0;-4.9913,-19.7867,0;-.9129,-10.6562,0;-3.5389,-14.4117,0;-2.2089,1.5691,0;-.2762,-7.1073,0;-1.3207,-11.5692,0;-3.9467,-15.3248,0;-1.6743,3.2165,0;1.3053,-7.8137,0;-2.9022,-10.8628,0;-2.3653,-16.0312,0;-7.2094,-22.6292,0;-5.5998,-17.4712,0;-3.9749,-21.1892,0;.1035,-12.0586,0;-5.2616,-14.5907,0;.5008,1.5426,0;-5.628,-23.3356,0;-6.3062,-19.0526,0;-3.2685,-19.6077,0;.8099,-10.4772,0;-4.5553,-13.0092,0;2.1751,-1.6195,0;-.1391,-3.6125,0;2.2351,-4.673,0;.4735,-2.2383,0;2.8498,-3.2997,0;-.2944,-.4041,0;1.789,1.1056,0;-2.8928,2.7014,0;.996,-5.4851,0;.083,-5.0772,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;.3593,-9.034,0;-.5537,-8.6261,0;-3.1797,-12.3817,0;-2.2667,-12.7895,0;-3.3112,-17.2515,0;-4.2243,-16.8436,0;-6.2635,-21.4089,0;-5.3504,-21.8167,0;-.0485,-9.947,0;-.9616,-9.5392,0;-3.719,-18.1645,0;-4.6321,-17.7567,0;-3.5876,-13.2947,0;-2.6745,-13.7026,0;-5.8556,-20.4958,0;-4.9426,-20.9037,0;.5882,-6.3981,0;-.3248,-5.9903,0;-4.1269,-19.0776,0;-5.4478,-19.5828,0;-1.3694,-10.4522,0;-3.0823,-14.6156,0;-2.5803,1.2343,0;-.7735,-7.1589,0;-1.0273,-11.9741,0;-4.444,-15.3764,0;-5.8319,-23.7921,0;-6.7627,-18.8487,0;-2.8119,-19.8116,0;1.2664,-10.6811,0;-5.0118,-12.8053,0;
Duplicates	ChEBI16314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16314.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16314.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16314.sdf