CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5763_s0_p7 (2478)

Formula C₂₉H₄₂N₈O₅

MW 582.7

InChIKey LRLXAXGCQUOKIO-DBCNSLQDNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 13

HB_Donor 7

HB_Acceptor 3

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.3

logP 4.9823

PSA 225.03

MR 162.691

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.3362

PM7_Total_Energy_ev -7081.72603

PM7_Electronic_Energy_ev -70339.52624

PM7_Dipole_Debye 14.62244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.826

PM7_LUMO_Energy_ev -4.931

PM7_COSMO_Area_square_ang 599.27

PM7_COSMO_Volue_cubic_ang 716.6

PM7_Electron_Affinity_ev 4.931

PM7_Ionization_Energy_ev 11.826

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -8.3785

PM7_Electronigativity_ev 8.3785

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 10.181183792603337

OPENEYE_Name [amino-[4-[[(2~{S},3~{S})-5-[(~{E})-3-[4-[[amino(azaniumylidene)methyl]amino]butylamino]-3-oxo-prop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-3-carbonyl]amino]butylamino]methylene]ammonium

SMILES c1cc(ccc1C2C(c3cc(cc(c3O2)OC)C=CC(=O)NCCCCNC(=[NH2+])N)C(=O)NCCCCNC(=[NH2+])N)O

Canonical_SMILES COc1cc(/C=C/C(=O)NCCCCNC(=[NH2])N)cc2c1O[C@@H]([C@H]2C(=O)NCCCCNC(=[NH2])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)/p+2/fC29H42N8O5/h34-37H,30-33H2/q+2

InChI_3D 1S/C29H42N8O5/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/h6-11,16-17,24-25,36-38H,2-5,12-15,30-33H2,1H3,(H,34,39)(H,35,40)/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:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d9;s3d4;d6s10;s7;w13;s14;;;;s9s16;s8s19;;;;s22;s23;s22;s23;s24;s25;d17;d18;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;s30;s31;/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;9.4054,-4.1877,0;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;9.4054,-3.1877,0;-6.9181,-7.01,0;10.2714,-4.6878,0;-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;5.6913,-3.6206,0;6.1913,-2.7546,0;-4.073,-4.9389,0;-4.5742,-4.0736,0;7.0573,-3.2546,0;6.5573,-4.1206,0;-2.8436,-3.0711,0;-2.3424,-3.9364,0;4.8253,-3.1206,0;5.3253,-2.2546,0;-4.9383,-5.4402,0;-5.4395,-4.5749,0;7.9233,-3.7547,0;7.4233,-4.6207,0;-4.7534,-6.7569,0;8.9724,-2.9377,0;-6.9174,-7.51,0;-7.3515,-6.7606,0;10.7044,-4.4378,0;10.2714,-5.1878,0;-1.2943,-3.2519,0;3.7763,-2.4375,0;-6.4876,-5.2594,0;8.5393,-5.1877,0;6.1619,3.6751,0;-5.1853,-7.5075,0;9.8384,-2.9378,0;

Duplicates ChEBI5763_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p7.sdf

Formula	C₂₉H₄₂N₈O₅
MW	582.7
InChIKey	LRLXAXGCQUOKIO-DBCNSLQDNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	13
HB_Donor	7
HB_Acceptor	3
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.3
logP	4.9823
PSA	225.03
MR	162.691
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.3362
PM7_Total_Energy_ev	-7081.72603
PM7_Electronic_Energy_ev	-70339.52624
PM7_Dipole_Debye	14.62244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.826
PM7_LUMO_Energy_ev	-4.931
PM7_COSMO_Area_square_ang	599.27
PM7_COSMO_Volue_cubic_ang	716.6
PM7_Electron_Affinity_ev	4.931
PM7_Ionization_Energy_ev	11.826
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-8.3785
PM7_Electronigativity_ev	8.3785
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	10.181183792603337
OPENEYE_Name	[amino-[4-[[(2~{S},3~{S})-5-[(~{E})-3-[4-[[amino(azaniumylidene)methyl]amino]butylamino]-3-oxo-prop-1-enyl]-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrobenzofuran-3-carbonyl]amino]butylamino]methylene]ammonium
SMILES	c1cc(ccc1C2C(c3cc(cc(c3O2)OC)C=CC(=O)NCCCCNC(=[NH2+])N)C(=O)NCCCCNC(=[NH2+])N)O
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCCNC(=[NH2])N)cc2c1O[C@@H]([C@H]2C(=O)NCCCCNC(=[NH2])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)/p+2/fC29H42N8O5/h34-37H,30-33H2/q+2
InChI_3D	1S/C29H42N8O5/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/h6-11,16-17,24-25,36-38H,2-5,12-15,30-33H2,1H3,(H,34,39)(H,35,40)/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:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d9;s3d4;d6s10;s7;w13;s14;;;;s9s16;s8s19;;;;s22;s23;s22;s23;s24;s25;d17;d18;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;s30;s31;/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;9.4054,-4.1877,0;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;9.4054,-3.1877,0;-6.9181,-7.01,0;10.2714,-4.6878,0;-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;5.6913,-3.6206,0;6.1913,-2.7546,0;-4.073,-4.9389,0;-4.5742,-4.0736,0;7.0573,-3.2546,0;6.5573,-4.1206,0;-2.8436,-3.0711,0;-2.3424,-3.9364,0;4.8253,-3.1206,0;5.3253,-2.2546,0;-4.9383,-5.4402,0;-5.4395,-4.5749,0;7.9233,-3.7547,0;7.4233,-4.6207,0;-4.7534,-6.7569,0;8.9724,-2.9377,0;-6.9174,-7.51,0;-7.3515,-6.7606,0;10.7044,-4.4378,0;10.2714,-5.1878,0;-1.2943,-3.2519,0;3.7763,-2.4375,0;-6.4876,-5.2594,0;8.5393,-5.1877,0;6.1619,3.6751,0;-5.1853,-7.5075,0;9.8384,-2.9378,0;
Duplicates	ChEBI5763_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5763_s0_p7.sdf