CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7062_s0_p0 (3232)

Formula C₂₇H₃₁N₃O₉

MW 541.56

InChIKey HJOKFZCFRUMGQE-LKHHGCNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 10

HB_Acceptor 9

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.83

logP 3.0723

PSA 211.84

MR 141.386

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.5517

PM7_Total_Energy_ev -6951.21122

PM7_Electronic_Energy_ev -68092.11038

PM7_Dipole_Debye 5.91132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.806

PM7_LUMO_Energy_ev -0.578

PM7_COSMO_Area_square_ang 470.4

PM7_COSMO_Volue_cubic_ang 620.01

PM7_Electron_Affinity_ev 0.578

PM7_Ionization_Energy_ev 8.806

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.675603305785124

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

SMILES c1cc(c(c(c1)O)O)C(=O)NCCCCC(CNC(=O)c2cccc(c2O)O)NC(c3cccc(c3O)O)O

Canonical_SMILES Oc1cccc(c1O)[C@@H](N[C@@H](CNC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O)O

InChI 1/C27H31N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,27,30-36,39H,1-2,6,13-14H2,(H,28,37)(H,29,38)/f/h28-29H

InChI_3D 1S/C27H31N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,27,30-36,39H,1-2,6,13-14H2,(H,28,37)(H,29,38)/t15-,27+/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,23,4,5,6,7,8,9,24,25,27,10,11,12,13,14,15,16,17,18,19,20,26,28,29,30,33,34,35,36,37,38,31,32,39/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;d7;d8;d9;d10s13;d11s14;d12s15;s10;s11;;s21;s21;s22;;s12;s23s25;s19s24;s20s25;s26s27;d19;d20;s13;s14;s15;s16;s17;s18;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39;/rC:;-11.2776,6.4668,0;-9.2969,-.1383,0;-.8675,.4975,0;-10.41,5.9694,0;-9.2998,.8618,0;.8675,.4975,0;-11.2864,7.4668,0;-8.4323,-.6408,0;-.8675,1.5027,0;-9.5425,6.4771,0;-8.4293,1.3644,0;.8675,1.5027,0;-10.4188,7.9745,0;-7.5618,-.1382,0;0,2.0104,0;-9.5425,7.4823,0;-7.5559,.8669,0;-1.735,2.0001,0;-8.675,5.9797,0;-5.202,2.9899,0;-4.3345,2.4925,0;-6.0695,3.4874,0;-3.467,1.995,0;-7.8045,4.4822,0;-8.4345,3.1144,0;-6.937,3.9848,0;-2.5995,1.4976,0;-8.672,4.9797,0;-7.4345,3.1173,0;-1.7379,3.0001,0;-7.8104,6.4822,0;1.735,2.0001,0;-10.4277,8.9745,0;-6.6973,-.6407,0;0,3.0104,0;-8.6794,7.9874,0;-6.6898,1.3669,0;-9.4345,3.1114,0;0,-.5,0;-11.7091,6.2143,0;-9.7299,-.3883,0;-1.3001,.2469,0;-10.4078,5.4694,0;-9.7332,1.1111,0;1.3001,.2469,0;-11.7212,7.7136,0;-8.4331,-1.1408,0;-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;-7.5558,4.916,0;-8.0532,4.0485,0;-8.4359,3.6144,0;-6.6883,4.4186,0;-2.5981,.9976,0;-9.1043,4.7284,0;-7.1832,2.685,0;1.7365,2.5001,0;-9.9969,9.2283,0;-6.2635,-.392,0;-.433,3.2604,0;-8.2449,7.7399,0;-6.2568,1.1169,0;-9.6857,3.5437,0;

Duplicates ChEBI7062_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p0.sdf

Formula	C₂₇H₃₁N₃O₉
MW	541.56
InChIKey	HJOKFZCFRUMGQE-LKHHGCNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	10
HB_Acceptor	9
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.83
logP	3.0723
PSA	211.84
MR	141.386
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.5517
PM7_Total_Energy_ev	-6951.21122
PM7_Electronic_Energy_ev	-68092.11038
PM7_Dipole_Debye	5.91132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.806
PM7_LUMO_Energy_ev	-0.578
PM7_COSMO_Area_square_ang	470.4
PM7_COSMO_Volue_cubic_ang	620.01
PM7_Electron_Affinity_ev	0.578
PM7_Ionization_Energy_ev	8.806
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.675603305785124
OPENEYE_Name	~{N}-[(5~{R})-6-[(2,3-dihydroxybenzoyl)amino]-5-[[(~{S})-(2,3-dihydroxyphenyl)-hydroxy-methyl]amino]hexyl]-2,3-dihydroxy-benzamide
SMILES	c1cc(c(c(c1)O)O)C(=O)NCCCCC(CNC(=O)c2cccc(c2O)O)NC(c3cccc(c3O)O)O
Canonical_SMILES	Oc1cccc(c1O)[C@@H](N[C@@H](CNC(=O)c1cccc(c1O)O)CCCCNC(=O)c1cccc(c1O)O)O
InChI	1/C27H31N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,27,30-36,39H,1-2,6,13-14H2,(H,28,37)(H,29,38)/f/h28-29H
InChI_3D	1S/C27H31N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,27,30-36,39H,1-2,6,13-14H2,(H,28,37)(H,29,38)/t15-,27+/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,23,4,5,6,7,8,9,24,25,27,10,11,12,13,14,15,16,17,18,19,20,26,28,29,30,33,34,35,36,37,38,31,32,39/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;d7;d8;d9;d10s13;d11s14;d12s15;s10;s11;;s21;s21;s22;;s12;s23s25;s19s24;s20s25;s26s27;d19;d20;s13;s14;s15;s16;s17;s18;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s33;s34;s35;s36;s37;s38;s39;/rC:;-11.2776,6.4668,0;-9.2969,-.1383,0;-.8675,.4975,0;-10.41,5.9694,0;-9.2998,.8618,0;.8675,.4975,0;-11.2864,7.4668,0;-8.4323,-.6408,0;-.8675,1.5027,0;-9.5425,6.4771,0;-8.4293,1.3644,0;.8675,1.5027,0;-10.4188,7.9745,0;-7.5618,-.1382,0;0,2.0104,0;-9.5425,7.4823,0;-7.5559,.8669,0;-1.735,2.0001,0;-8.675,5.9797,0;-5.202,2.9899,0;-4.3345,2.4925,0;-6.0695,3.4874,0;-3.467,1.995,0;-7.8045,4.4822,0;-8.4345,3.1144,0;-6.937,3.9848,0;-2.5995,1.4976,0;-8.672,4.9797,0;-7.4345,3.1173,0;-1.7379,3.0001,0;-7.8104,6.4822,0;1.735,2.0001,0;-10.4277,8.9745,0;-6.6973,-.6407,0;0,3.0104,0;-8.6794,7.9874,0;-6.6898,1.3669,0;-9.4345,3.1114,0;0,-.5,0;-11.7091,6.2143,0;-9.7299,-.3883,0;-1.3001,.2469,0;-10.4078,5.4694,0;-9.7332,1.1111,0;1.3001,.2469,0;-11.7212,7.7136,0;-8.4331,-1.1408,0;-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;-7.5558,4.916,0;-8.0532,4.0485,0;-8.4359,3.6144,0;-6.6883,4.4186,0;-2.5981,.9976,0;-9.1043,4.7284,0;-7.1832,2.685,0;1.7365,2.5001,0;-9.9969,9.2283,0;-6.2635,-.392,0;-.433,3.2604,0;-8.2449,7.7399,0;-6.2568,1.1169,0;-9.6857,3.5437,0;
Duplicates	ChEBI7062_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p0.sdf