CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183107_s0_p7 (97965)

Formula C₂₈H₄₀N₈O₅

MW 568.67

InChIKey FCINNGNGQHGDFW-CMXDBDSNNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 81

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.4

logP 4.6793

PSA 259.67

MR 158.222

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.32462

PM7_Total_Energy_ev -6932.03699

PM7_Electronic_Energy_ev -70000.74302

PM7_Dipole_Debye 20.63223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.134

PM7_LUMO_Energy_ev -5.266

PM7_COSMO_Area_square_ang 579.23

PM7_COSMO_Volue_cubic_ang 714.74

PM7_Electron_Affinity_ev 5.266

PM7_Ionization_Energy_ev 12.134

PM7_Energy_Gap_ev 6.868

PM7_Global_Hardness_ev 3.434

PM7_Global_Softness_ev 0.29120559114735

PM7_Chemical_Potential_ev -8.7

PM7_Electronigativity_ev 8.7

PM7_Back_Donation_Energy_ev -0.8585

PM7_Electrophilicity_ev 11.020675596971461

OPENEYE_Name diaminomethylene-[4-[[(2~{S},3~{S})-5-[(~{Z})-3-[4-(diaminomethyleneammonio)butylamino]-3-oxo-prop-1-enyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-carbonyl]amino]butyl]ammonium

SMILES c1cc(ccc1C2C(c3cc(cc(c3O2)O)C=CC(=O)NCCCC[NH+]=C(N)N)C(=O)NCCCC[NH+]=C(N)N)O

Canonical_SMILES O=C(/C=Cc1cc(O)c2c(c1)[C@H](C(=O)NCCCC[NH]=C(N)N)[C@H](O2)c1ccc(cc1)O)NCCCC[NH]=C(N)N

InChI 1/C28H38N8O5/c29-27(30)35-13-3-1-11-33-22(39)10-5-17-15-20-23(26(40)34-12-2-4-14-36-28(31)32)24(41-25(20)21(38)16-17)18-6-8-19(37)9-7-18/h5-10,15-16,23-24,37-38H,1-4,11-14H2,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36)/p+2/fC28H40N8O5/h33-36H,29-32H2/q+2

InChI_3D 1S/C28H40N8O5/c29-27(30)35-13-3-1-11-33-22(39)10-5-17-15-20-23(26(40)34-12-2-4-14-36-28(31)32)24(41-25(20)21(38)16-17)18-6-8-19(37)9-7-18/h5-10,15-16,23-24,35-38H,1-4,11-14,29-32H2,(H,33,39)(H,34,40)/b10-5-/t23-,24+/m0/s1

AuxInfo 1/1/N:23,24,21,22,13,1,2,3,4,14,27,28,25,26,5,6,7,8,11,9,12,15,19,20,10,16,17,18,31,32,33,34,35,36,29,30,40,41,37,38,39/E:(6,7)(8,9)(29,30)(31,32)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d9;s3d4;d6s10;s7;w13;s14;;;;s9s16;s8s19;;;s21;s22;s21;s22;s23;s24;d17s25;d18s26;s17;s17;s18;s18;s15s27;s16s28;d15;d16;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s40;s41;s29;s30;/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;-1.732,-.0025,0;-2.5974,-.5038,0;4.2093,-1.1876,0;-7.7892,-3.5113,0;9.4054,-4.1877,0;2.6938,-.3125,0;3.2858,.5023,0;-6.06,-1.5088,0;6.8073,-3.6876,0;-5.1947,-1.0075,0;5.9413,-3.1876,0;-6.9253,-2.01,0;7.6733,-4.1877,0;-4.3294,-.5063,0;5.0753,-2.6876,0;-7.7906,-2.5113,0;8.5393,-4.6877,0;-8.6545,-4.0125,0;-6.9224,-4.01,0;10.2714,-4.6878,0;9.4054,-3.1877,0;-3.4641,-.005,0;4.2093,-2.1876,0;-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;-.8646,-1.0013,0;-1.7328,.4975,0;2.4904,-.7693,0;3.6574,.1677,0;-6.3106,-1.0761,0;-5.8094,-1.9414,0;6.5573,-4.1206,0;7.0573,-3.2546,0;-4.9441,-1.4402,0;-5.4453,-.5749,0;6.1913,-2.7546,0;5.6913,-3.6206,0;-7.1759,-1.5774,0;-6.6747,-2.4427,0;7.4233,-4.6207,0;7.9233,-3.7547,0;-4.0788,-.9389,0;-4.58,-.0736,0;5.3253,-2.2546,0;4.8253,-3.1206,0;-9.0878,-3.7631,0;-8.6537,-4.5125,0;-6.9217,-4.51,0;-6.4898,-3.7594,0;10.2714,-5.1878,0;10.7044,-4.4378,0;9.8384,-2.9378,0;8.9724,-2.9377,0;-3.4648,.495,0;3.7763,-2.4375,0;6.1619,3.6751,0;.435,2.7638,0;-8.224,-2.2619,0;8.5393,-5.1877,0;

Duplicates ChEBI183107_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183107_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183107_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183107_s0_p7.sdf

Formula	C₂₈H₄₀N₈O₅
MW	568.67
InChIKey	FCINNGNGQHGDFW-CMXDBDSNNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	81
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.4
logP	4.6793
PSA	259.67
MR	158.222
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.32462
PM7_Total_Energy_ev	-6932.03699
PM7_Electronic_Energy_ev	-70000.74302
PM7_Dipole_Debye	20.63223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.134
PM7_LUMO_Energy_ev	-5.266
PM7_COSMO_Area_square_ang	579.23
PM7_COSMO_Volue_cubic_ang	714.74
PM7_Electron_Affinity_ev	5.266
PM7_Ionization_Energy_ev	12.134
PM7_Energy_Gap_ev	6.868
PM7_Global_Hardness_ev	3.434
PM7_Global_Softness_ev	0.29120559114735
PM7_Chemical_Potential_ev	-8.7
PM7_Electronigativity_ev	8.7
PM7_Back_Donation_Energy_ev	-0.8585
PM7_Electrophilicity_ev	11.020675596971461
OPENEYE_Name	diaminomethylene-[4-[[(2~{S},3~{S})-5-[(~{Z})-3-[4-(diaminomethyleneammonio)butylamino]-3-oxo-prop-1-enyl]-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-carbonyl]amino]butyl]ammonium
SMILES	c1cc(ccc1C2C(c3cc(cc(c3O2)O)C=CC(=O)NCCCC[NH+]=C(N)N)C(=O)NCCCC[NH+]=C(N)N)O
Canonical_SMILES	O=C(/C=Cc1cc(O)c2c(c1)[C@H](C(=O)NCCCC[NH]=C(N)N)[C@H](O2)c1ccc(cc1)O)NCCCC[NH]=C(N)N
InChI	1/C28H38N8O5/c29-27(30)35-13-3-1-11-33-22(39)10-5-17-15-20-23(26(40)34-12-2-4-14-36-28(31)32)24(41-25(20)21(38)16-17)18-6-8-19(37)9-7-18/h5-10,15-16,23-24,37-38H,1-4,11-14H2,(H,33,39)(H,34,40)(H4,29,30,35)(H4,31,32,36)/p+2/fC28H40N8O5/h33-36H,29-32H2/q+2
InChI_3D	1S/C28H40N8O5/c29-27(30)35-13-3-1-11-33-22(39)10-5-17-15-20-23(26(40)34-12-2-4-14-36-28(31)32)24(41-25(20)21(38)16-17)18-6-8-19(37)9-7-18/h5-10,15-16,23-24,35-38H,1-4,11-14,29-32H2,(H,33,39)(H,34,40)/b10-5-/t23-,24+/m0/s1
AuxInfo	1/1/N:23,24,21,22,13,1,2,3,4,14,27,28,25,26,5,6,7,8,11,9,12,15,19,20,10,16,17,18,31,32,33,34,35,36,29,30,40,41,37,38,39/E:(6,7)(8,9)(29,30)(31,32)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s5;d9;s3d4;d6s10;s7;w13;s14;;;;s9s16;s8s19;;;s21;s22;s21;s22;s23;s24;d17s25;d18s26;s17;s17;s18;s18;s15s27;s16s28;d15;d16;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s40;s41;s29;s30;/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;-1.732,-.0025,0;-2.5974,-.5038,0;4.2093,-1.1876,0;-7.7892,-3.5113,0;9.4054,-4.1877,0;2.6938,-.3125,0;3.2858,.5023,0;-6.06,-1.5088,0;6.8073,-3.6876,0;-5.1947,-1.0075,0;5.9413,-3.1876,0;-6.9253,-2.01,0;7.6733,-4.1877,0;-4.3294,-.5063,0;5.0753,-2.6876,0;-7.7906,-2.5113,0;8.5393,-4.6877,0;-8.6545,-4.0125,0;-6.9224,-4.01,0;10.2714,-4.6878,0;9.4054,-3.1877,0;-3.4641,-.005,0;4.2093,-2.1876,0;-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;-.8646,-1.0013,0;-1.7328,.4975,0;2.4904,-.7693,0;3.6574,.1677,0;-6.3106,-1.0761,0;-5.8094,-1.9414,0;6.5573,-4.1206,0;7.0573,-3.2546,0;-4.9441,-1.4402,0;-5.4453,-.5749,0;6.1913,-2.7546,0;5.6913,-3.6206,0;-7.1759,-1.5774,0;-6.6747,-2.4427,0;7.4233,-4.6207,0;7.9233,-3.7547,0;-4.0788,-.9389,0;-4.58,-.0736,0;5.3253,-2.2546,0;4.8253,-3.1206,0;-9.0878,-3.7631,0;-8.6537,-4.5125,0;-6.9217,-4.51,0;-6.4898,-3.7594,0;10.2714,-5.1878,0;10.7044,-4.4378,0;9.8384,-2.9378,0;8.9724,-2.9377,0;-3.4648,.495,0;3.7763,-2.4375,0;6.1619,3.6751,0;.435,2.7638,0;-8.224,-2.2619,0;8.5393,-5.1877,0;
Duplicates	ChEBI183107_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183107_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183107_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183107_s0_p7.sdf