CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5762_s0_p0 (2475)

Formula C₂₈H₃₈N₈O₄

MW 550.66

InChIKey KVYNYRIOAYQBFK-FHPHHOOCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 3

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.38

logP 4.5453

PSA 211.46

MR 154.274

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.7621

PM7_Total_Energy_ev -6621.97418

PM7_Electronic_Energy_ev -66845.60518

PM7_Dipole_Debye 5.5679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.488

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 539.94

PM7_COSMO_Volue_cubic_ang 685.79

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 8.488

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 2.6076696100772248

OPENEYE_Name (2~{S},3~{S})-~{N}-(4-guanidinobutyl)-5-[(~{E})-3-(4-guanidinobutylamino)-3-oxo-prop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-carboxamide

SMILES c1cc2c(cc1C=CC(=O)NCCCCNC(=N)N)C(C(O2)c3ccc(cc3)O)C(=O)NCCCCNC(=N)N

Canonical_SMILES NC(=N)NCCCCNC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)NCCCCNC(=N)N)[C@H](O2)c1ccc(cc1)O

InChI 1/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/f/h29,31,33-36H,30,32H2

InChI_3D 1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,13,2,3,5,6,4,14,25,26,27,28,7,8,9,12,10,11,15,19,20,16,17,18,29,31,30,32,33,34,35,36,40,37,38,39/E:(7,8)(9,10)(29,30)(31,32)/F:m/E:(7,8)(9,10)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;s8;w13;s14;;;;s10s16;s9s19;;;s21;s22;s21;s22;s23;s24;w17;w18;s17;s18;s15s25;s16s26;s17s27;s18s28;d15;d16;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s32;s33;s34;s35;s36;s40;/rC:0,1.0058,0;3.8181,2.149,0;4.9791,.8598,0;.868,1.5138,0;4.565,2.8217,0;5.7261,1.5325,0;.868,-.4978,0;;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5228,2.5168,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;4.2093,-1.1876,0;-6.0528,-6.5088,0;8.5393,-5.6877,0;2.6938,-.3125,0;3.2858,.5023,0;-3.4583,-4.005,0;5.9413,-3.1876,0;-4.3236,-4.5063,0;6.8073,-3.6876,0;-2.593,-3.5038,0;5.0753,-2.6876,0;-5.1889,-5.0075,0;7.6733,-4.1877,0;-5.186,-7.0075,0;7.6732,-6.1877,0;-6.9181,-7.01,0;9.4053,-6.1877,0;-1.7277,-3.0025,0;4.2093,-2.1876,0;-6.0542,-5.5088,0;8.5393,-4.6877,0;-2.5959,-1.5038,0;5.0754,-.6876,0;2.6938,1.3169,0;6.2659,3.186,0;-.4337,1.2545,0;3.3423,2.3028,0;5.0824,.3706,0;.868,2.0138,0;4.4596,3.3105,0;6.2011,1.3766,0;.8677,-.9978,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;3.6574,.1677,0;-3.7089,-3.5724,0;-3.2077,-4.4377,0;6.1913,-2.7546,0;5.6913,-3.6206,0;-4.073,-4.9389,0;-4.5742,-4.0736,0;6.5573,-4.1207,0;7.0573,-3.2546,0;-2.8436,-3.0711,0;-2.3424,-3.9364,0;5.3253,-2.2546,0;4.8253,-3.1206,0;-4.9383,-5.4402,0;-5.4395,-4.5749,0;7.4233,-4.6207,0;7.9233,-3.7547,0;-4.7534,-6.7569,0;7.2402,-5.9377,0;-6.9174,-7.51,0;-7.3514,-6.7606,0;9.4053,-6.6877,0;9.8383,-5.9378,0;-1.2943,-3.2519,0;3.7763,-2.4375,0;-6.4876,-5.2594,0;8.9723,-4.4377,0;6.1619,3.6751,0;

Duplicates ChEBI5762_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p0.sdf

Formula	C₂₈H₃₈N₈O₄
MW	550.66
InChIKey	KVYNYRIOAYQBFK-FHPHHOOCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	3
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.38
logP	4.5453
PSA	211.46
MR	154.274
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.7621
PM7_Total_Energy_ev	-6621.97418
PM7_Electronic_Energy_ev	-66845.60518
PM7_Dipole_Debye	5.5679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.488
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	539.94
PM7_COSMO_Volue_cubic_ang	685.79
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	8.488
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	2.6076696100772248
OPENEYE_Name	(2~{S},3~{S})-~{N}-(4-guanidinobutyl)-5-[(~{E})-3-(4-guanidinobutylamino)-3-oxo-prop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-carboxamide
SMILES	c1cc2c(cc1C=CC(=O)NCCCCNC(=N)N)C(C(O2)c3ccc(cc3)O)C(=O)NCCCCNC(=N)N
Canonical_SMILES	NC(=N)NCCCCNC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)NCCCCNC(=N)N)[C@H](O2)c1ccc(cc1)O
InChI	1/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/f/h29,31,33-36H,30,32H2
InChI_3D	1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,13,2,3,5,6,4,14,25,26,27,28,7,8,9,12,10,11,15,19,20,16,17,18,29,31,30,32,33,34,35,36,40,37,38,39/E:(7,8)(9,10)(29,30)(31,32)/F:m/E:(7,8)(9,10)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;s8;w13;s14;;;;s10s16;s9s19;;;s21;s22;s21;s22;s23;s24;w17;w18;s17;s18;s15s25;s16s26;s17s27;s18s28;d15;d16;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s32;s33;s34;s35;s36;s40;/rC:0,1.0058,0;3.8181,2.149,0;4.9791,.8598,0;.868,1.5138,0;4.565,2.8217,0;5.7261,1.5325,0;.868,-.4978,0;;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5228,2.5168,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;4.2093,-1.1876,0;-6.0528,-6.5088,0;8.5393,-5.6877,0;2.6938,-.3125,0;3.2858,.5023,0;-3.4583,-4.005,0;5.9413,-3.1876,0;-4.3236,-4.5063,0;6.8073,-3.6876,0;-2.593,-3.5038,0;5.0753,-2.6876,0;-5.1889,-5.0075,0;7.6733,-4.1877,0;-5.186,-7.0075,0;7.6732,-6.1877,0;-6.9181,-7.01,0;9.4053,-6.1877,0;-1.7277,-3.0025,0;4.2093,-2.1876,0;-6.0542,-5.5088,0;8.5393,-4.6877,0;-2.5959,-1.5038,0;5.0754,-.6876,0;2.6938,1.3169,0;6.2659,3.186,0;-.4337,1.2545,0;3.3423,2.3028,0;5.0824,.3706,0;.868,2.0138,0;4.4596,3.3105,0;6.2011,1.3766,0;.8677,-.9978,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;3.6574,.1677,0;-3.7089,-3.5724,0;-3.2077,-4.4377,0;6.1913,-2.7546,0;5.6913,-3.6206,0;-4.073,-4.9389,0;-4.5742,-4.0736,0;6.5573,-4.1207,0;7.0573,-3.2546,0;-2.8436,-3.0711,0;-2.3424,-3.9364,0;5.3253,-2.2546,0;4.8253,-3.1206,0;-4.9383,-5.4402,0;-5.4395,-4.5749,0;7.4233,-4.6207,0;7.9233,-3.7547,0;-4.7534,-6.7569,0;7.2402,-5.9377,0;-6.9174,-7.51,0;-7.3514,-6.7606,0;9.4053,-6.6877,0;9.8383,-5.9378,0;-1.2943,-3.2519,0;3.7763,-2.4375,0;-6.4876,-5.2594,0;8.9723,-4.4377,0;6.1619,3.6751,0;
Duplicates	ChEBI5762_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p0.sdf