CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5763_s0_p0 (2477)

Formula C₂₉H₄₀N₈O₅

MW 580.69

InChIKey LRLXAXGCQUOKIO-KOVGPYAGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 13

HB_Donor 7

HB_Acceptor 3

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.3

logP 4.5539

PSA 220.69

MR 160.766

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.09495

PM7_Total_Energy_ev -7066.67957

PM7_Electronic_Energy_ev -72995.78248

PM7_Dipole_Debye 4.91098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.488

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 567.94

PM7_COSMO_Volue_cubic_ang 719.03

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 8.488

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 2.6495966191264486

OPENEYE_Name (2~{S},3~{S})-~{N}-(4-guanidinobutyl)-5-[(~{E})-3-(4-guanidinobutylamino)-3-oxo-prop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-3-carboxamide

SMILES c1cc(ccc1C2C(c3cc(cc(c3O2)OC)C=CC(=O)NCCCCNC(=N)N)C(=O)NCCCCNC(=N)N)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCCCCNC(=N)N)cc2c1O[C@@H]([C@H]2C(=O)NCCCCNC(=N)N)c1ccc(cc1)O

InChI 1/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/f/h30,32,34-37H,31,33H2

InChI_3D 1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,13,1,2,3,4,14,26,27,28,29,5,6,7,8,11,9,12,15,19,20,10,16,17,18,30,32,31,33,34,35,36,37,41,38,39,42,40/E:(7,8)(9,10)(30,31)(32,33)/F:m/E:(7,8)(9,10)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d9;s3d4;d6s10;s7;w13;s14;;;;s9s16;s8s19;;;;s22;s23;s22;s23;s24;s25;w17;w18;s17;s18;s15s26;s16s27;s17s28;s18s29;d15;d16;s10s20;s11;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s33;s34;s35;s36;s37;s41;/rC:3.8181,2.149,0;4.9791,.8598,0;4.565,2.8217,0;5.7261,1.5325,0;.868,-.4978,0;0,1.0058,0;;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5228,2.5168,0;.868,1.5138,0;-.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;1.734,3.0138,0;-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;.868,2.5138,0;3.3423,2.3028,0;5.0824,.3706,0;4.4596,3.3105,0;6.2011,1.3766,0;.8677,-.9978,0;-.4337,1.2545,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;3.6574,.1677,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;-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,-4.1206,0;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;-7.3515,-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 ChEBI5763_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p0.sdf

Formula	C₂₉H₄₀N₈O₅
MW	580.69
InChIKey	LRLXAXGCQUOKIO-KOVGPYAGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	13
HB_Donor	7
HB_Acceptor	3
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.3
logP	4.5539
PSA	220.69
MR	160.766
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.09495
PM7_Total_Energy_ev	-7066.67957
PM7_Electronic_Energy_ev	-72995.78248
PM7_Dipole_Debye	4.91098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.488
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	567.94
PM7_COSMO_Volue_cubic_ang	719.03
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	8.488
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	2.6495966191264486
OPENEYE_Name	(2~{S},3~{S})-~{N}-(4-guanidinobutyl)-5-[(~{E})-3-(4-guanidinobutylamino)-3-oxo-prop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-3-carboxamide
SMILES	c1cc(ccc1C2C(c3cc(cc(c3O2)OC)C=CC(=O)NCCCCNC(=N)N)C(=O)NCCCCNC(=N)N)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCCNC(=N)N)cc2c1O[C@@H]([C@H]2C(=O)NCCCCNC(=N)N)c1ccc(cc1)O
InChI	1/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/f/h30,32,34-37H,31,33H2
InChI_3D	1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,13,1,2,3,4,14,26,27,28,29,5,6,7,8,11,9,12,15,19,20,10,16,17,18,30,32,31,33,34,35,36,37,41,38,39,42,40/E:(7,8)(9,10)(30,31)(32,33)/F:m/E:(7,8)(9,10)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d9;s3d4;d6s10;s7;w13;s14;;;;s9s16;s8s19;;;;s22;s23;s22;s23;s24;s25;w17;w18;s17;s18;s15s26;s16s27;s17s28;s18s29;d15;d16;s10s20;s11;s12s21;s1;s2;s3;s4;s5;s6;s13;s14;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s33;s34;s35;s36;s37;s41;/rC:3.8181,2.149,0;4.9791,.8598,0;4.565,2.8217,0;5.7261,1.5325,0;.868,-.4978,0;0,1.0058,0;;4.0289,1.1715,0;1.736,-.0012,0;1.736,1.0058,0;5.5228,2.5168,0;.868,1.5138,0;-.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;1.734,3.0138,0;-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;.868,2.5138,0;3.3423,2.3028,0;5.0824,.3706,0;4.4596,3.3105,0;6.2011,1.3766,0;.8677,-.9978,0;-.4337,1.2545,0;-1.2987,-.2519,0;-.4305,-1.7506,0;2.4904,-.7693,0;3.6574,.1677,0;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;-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,-4.1206,0;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;-7.3515,-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	ChEBI5763_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p0.sdf