CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7060_s0_p0 (3228)

Formula C₂₀H₂₆N₂O₇

MW 406.43

InChIKey PMQYPRBUOFBEAY-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.89

logP 1.8325

PSA 162.51

MR 105.984

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.15852

PM7_Total_Energy_ev -5247.07382

PM7_Electronic_Energy_ev -45464.28037

PM7_Dipole_Debye 7.91109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -0.829

PM7_COSMO_Area_square_ang 375.32

PM7_COSMO_Volue_cubic_ang 488.69

PM7_Electron_Affinity_ev 0.829

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 2.88669119512814

OPENEYE_Name ~{N}-[(5~{S})-5-[[(~{S})-(2,3-dihydroxyphenyl)-hydroxy-methyl]amino]-6-hydroxy-hexyl]-2,3-dihydroxy-benzamide

SMILES c1cc(c(c(c1)O)O)C(=O)NCCCCC(CO)NC(c2cccc(c2O)O)O

Canonical_SMILES OC[C@@H](N[C@H](c1cccc(c1O)O)O)CCCCNC(=O)c1cccc(c1O)O

InChI 1/C20H26N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,22-27,29H,1-2,5,10-11H2,(H,21,28)/f/h21H

InChI_3D 1S/C20H26N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,22-27,29H,1-2,5,10-11H2,(H,21,28)/t12-,20-/m0/s1

AuxInfo 1/1/N:14,15,1,2,16,3,4,5,6,17,18,20,7,8,9,10,11,12,13,19,21,22,28,24,25,26,27,23,29/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;;s14;s14;s15;;s8;s16s18;s13s17;s19s20;d13;s9;s10;s11;s12;s18;s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;/rC:;-11.0549,4.6006,0;-.8675,.4975,0;-10.0549,4.6036,0;.8675,.4975,0;-11.5626,5.4622,0;-.8675,1.5027,0;-9.5575,5.4771,0;.8675,1.5027,0;-11.0651,6.3357,0;0,2.0104,0;-10.06,6.3476,0;-1.735,2.0001,0;-5.202,2.9899,0;-4.3345,2.4925,0;-6.0695,3.4874,0;-3.467,1.995,0;-7.4345,3.1173,0;-7.8075,5.4822,0;-6.937,3.9848,0;-2.5995,1.4976,0;-7.8045,4.4822,0;-1.7379,3.0001,0;1.735,2.0001,0;-11.5728,7.1973,0;0,3.0104,0;-9.5652,7.2165,0;-7.9319,2.2498,0;-7.8104,6.4822,0;0,-.5,0;-11.3024,4.1661,0;-1.3001,.2469,0;-9.803,4.1717,0;1.3001,.2469,0;-12.0626,5.4585,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-7.0007,2.8686,0;-7.8682,3.366,0;-7.3075,5.4837,0;-6.6883,4.4186,0;-2.5981,.9976,0;-8.2368,4.231,0;1.7365,2.5001,0;-11.3266,7.6325,0;-.433,3.2604,0;-9.8177,7.6481,0;-7.6806,1.8175,0;-7.3782,6.7335,0;

Duplicates ChEBI7060_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p0.sdf

Formula	C₂₀H₂₆N₂O₇
MW	406.43
InChIKey	PMQYPRBUOFBEAY-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.89
logP	1.8325
PSA	162.51
MR	105.984
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.15852
PM7_Total_Energy_ev	-5247.07382
PM7_Electronic_Energy_ev	-45464.28037
PM7_Dipole_Debye	7.91109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-0.829
PM7_COSMO_Area_square_ang	375.32
PM7_COSMO_Volue_cubic_ang	488.69
PM7_Electron_Affinity_ev	0.829
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	2.88669119512814
OPENEYE_Name	~{N}-[(5~{S})-5-[[(~{S})-(2,3-dihydroxyphenyl)-hydroxy-methyl]amino]-6-hydroxy-hexyl]-2,3-dihydroxy-benzamide
SMILES	c1cc(c(c(c1)O)O)C(=O)NCCCCC(CO)NC(c2cccc(c2O)O)O
Canonical_SMILES	OC[C@@H](N[C@H](c1cccc(c1O)O)O)CCCCNC(=O)c1cccc(c1O)O
InChI	1/C20H26N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,22-27,29H,1-2,5,10-11H2,(H,21,28)/f/h21H
InChI_3D	1S/C20H26N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,22-27,29H,1-2,5,10-11H2,(H,21,28)/t12-,20-/m0/s1
AuxInfo	1/1/N:14,15,1,2,16,3,4,5,6,17,18,20,7,8,9,10,11,12,13,19,21,22,28,24,25,26,27,23,29/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;;s14;s14;s15;;s8;s16s18;s13s17;s19s20;d13;s9;s10;s11;s12;s18;s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;/rC:;-11.0549,4.6006,0;-.8675,.4975,0;-10.0549,4.6036,0;.8675,.4975,0;-11.5626,5.4622,0;-.8675,1.5027,0;-9.5575,5.4771,0;.8675,1.5027,0;-11.0651,6.3357,0;0,2.0104,0;-10.06,6.3476,0;-1.735,2.0001,0;-5.202,2.9899,0;-4.3345,2.4925,0;-6.0695,3.4874,0;-3.467,1.995,0;-7.4345,3.1173,0;-7.8075,5.4822,0;-6.937,3.9848,0;-2.5995,1.4976,0;-7.8045,4.4822,0;-1.7379,3.0001,0;1.735,2.0001,0;-11.5728,7.1973,0;0,3.0104,0;-9.5652,7.2165,0;-7.9319,2.2498,0;-7.8104,6.4822,0;0,-.5,0;-11.3024,4.1661,0;-1.3001,.2469,0;-9.803,4.1717,0;1.3001,.2469,0;-12.0626,5.4585,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-6.3183,3.0536,0;-5.8208,3.9211,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-7.0007,2.8686,0;-7.8682,3.366,0;-7.3075,5.4837,0;-6.6883,4.4186,0;-2.5981,.9976,0;-8.2368,4.231,0;1.7365,2.5001,0;-11.3266,7.6325,0;-.433,3.2604,0;-9.8177,7.6481,0;-7.6806,1.8175,0;-7.3782,6.7335,0;
Duplicates	ChEBI7060_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p0.sdf