CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5762_s0_p7 (2476)

Formula C₂₈H₄₀N₈O₄

MW 552.68

InChIKey KVYNYRIOAYQBFK-FIZNVCRJNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 19

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 3

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.38

logP 4.9737

PSA 215.8

MR 156.199

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 200.06628

PM7_Total_Energy_ev -6637.00281

PM7_Electronic_Energy_ev -64174.29452

PM7_Dipole_Debye 12.90685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.305

PM7_LUMO_Energy_ev -4.912

PM7_COSMO_Area_square_ang 570.84

PM7_COSMO_Volue_cubic_ang 684.93

PM7_Electron_Affinity_ev 4.912

PM7_Ionization_Energy_ev 12.305

PM7_Energy_Gap_ev 7.393

PM7_Global_Hardness_ev 3.6965

PM7_Global_Softness_ev 0.27052617340727714

PM7_Chemical_Potential_ev -8.6085

PM7_Electronigativity_ev 8.6085

PM7_Back_Donation_Energy_ev -0.924125

PM7_Electrophilicity_ev 10.023843128635196

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)-2,3-dihydrobenzofuran-3-carbonyl]amino]butylamino]methylene]ammonium

SMILES c1cc2c(cc1C=CC(=O)NCCCCNC(=[NH2+])N)C(C(O2)c3ccc(cc3)O)C(=O)NCCCCNC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NCCCCNC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)NCCCCNC(=[NH2])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)/p+2/fC28H40N8O4/h33-36H,29-32H2/q+2

InChI_3D 1S/C28H40N8O4/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/h5-12,17,24-25,35-37H,1-4,13-16,29-32H2,(H,33,38)(H,34,39)/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:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;s8;w13;s14;;;;s10s16;s9s19;;;s21;s22;s21;s22;s23;s24;d17;d18;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;s29;s30;/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;-5.1853,-7.5075,0;7.6732,-6.6877,0;

Duplicates ChEBI5762_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p7.sdf

Formula	C₂₈H₄₀N₈O₄
MW	552.68
InChIKey	KVYNYRIOAYQBFK-FIZNVCRJNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	19
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	3
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.38
logP	4.9737
PSA	215.8
MR	156.199
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	200.06628
PM7_Total_Energy_ev	-6637.00281
PM7_Electronic_Energy_ev	-64174.29452
PM7_Dipole_Debye	12.90685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.305
PM7_LUMO_Energy_ev	-4.912
PM7_COSMO_Area_square_ang	570.84
PM7_COSMO_Volue_cubic_ang	684.93
PM7_Electron_Affinity_ev	4.912
PM7_Ionization_Energy_ev	12.305
PM7_Energy_Gap_ev	7.393
PM7_Global_Hardness_ev	3.6965
PM7_Global_Softness_ev	0.27052617340727714
PM7_Chemical_Potential_ev	-8.6085
PM7_Electronigativity_ev	8.6085
PM7_Back_Donation_Energy_ev	-0.924125
PM7_Electrophilicity_ev	10.023843128635196
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)-2,3-dihydrobenzofuran-3-carbonyl]amino]butylamino]methylene]ammonium
SMILES	c1cc2c(cc1C=CC(=O)NCCCCNC(=[NH2+])N)C(C(O2)c3ccc(cc3)O)C(=O)NCCCCNC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NCCCCNC(=O)/C=C/c1ccc2c(c1)[C@H](C(=O)NCCCCNC(=[NH2])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)/p+2/fC28H40N8O4/h33-36H,29-32H2/q+2
InChI_3D	1S/C28H40N8O4/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/h5-12,17,24-25,35-37H,1-4,13-16,29-32H2,(H,33,38)(H,34,39)/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:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s7;s4d10;s5d6;s8;w13;s14;;;;s10s16;s9s19;;;s21;s22;s21;s22;s23;s24;d17;d18;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;s29;s30;/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;-5.1853,-7.5075,0;7.6732,-6.6877,0;
Duplicates	ChEBI5762_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5762_s0_p7.sdf