CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7062_s0_p7 (3233)

Formula C₂₇H₃₂N₃O₉

MW 542.56

InChIKey HJOKFZCFRUMGQE-AJOOMOLINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 12

HB_Donor 10

HB_Acceptor 9

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.49

logP 1.6552

PSA 216.42

MR 142.644

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.87778

PM7_Total_Energy_ev -6958.37601

PM7_Electronic_Energy_ev -68943.06173

PM7_Dipole_Debye 22.48587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.544

PM7_LUMO_Energy_ev -4.195

PM7_COSMO_Area_square_ang 472.6

PM7_COSMO_Volue_cubic_ang 625.72

PM7_Electron_Affinity_ev 4.195

PM7_Ionization_Energy_ev 10.544

PM7_Energy_Gap_ev 6.349

PM7_Global_Hardness_ev 3.1745

PM7_Global_Softness_ev 0.3150102378327296

PM7_Chemical_Potential_ev -7.3695

PM7_Electronigativity_ev 7.3695

PM7_Back_Donation_Energy_ev -0.793625

PM7_Electrophilicity_ev 8.55402902031816

OPENEYE_Name [(1~{R})-5-[(2,3-dihydroxybenzoyl)amino]-1-[[(2,3-dihydroxybenzoyl)amino]methyl]pentyl]-[(~{S})-(2,3-dihydroxyphenyl)-hydroxy-methyl]ammonium

SMILES c1cc(c(c(c1)O)O)C(=O)NCCCCC(CNC(=O)c2cccc(c2O)O)[NH2+]C(c3cccc(c3O)O)O

Canonical_SMILES Oc1cccc(c1O)[C@@H]([NH2+][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)/p+1/fC27H32N3O9/h28-30H/q+1

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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;-10.41,7.9798,0;-4.5934,9.8249,0;-.8675,.4975,0;-9.5425,7.4823,0;-5.0908,8.9574,0;.8675,.4975,0;-11.2775,7.4823,0;-3.5934,9.8337,0;-.8675,1.5027,0;-9.5425,6.4771,0;-4.5831,8.0898,0;.8675,1.5027,0;-11.2775,6.4771,0;-3.0857,8.9662,0;0,2.0104,0;-10.41,5.9694,0;-3.578,8.0898,0;-1.735,2.0001,0;-8.675,5.9797,0;-4.3404,4.4925,0;-3.4729,3.995,0;-5.2079,4.9899,0;-2.6054,3.4976,0;-6.9429,5.9848,0;-5.0805,7.2223,0;-6.0754,5.4874,0;-1.7379,3.0001,0;-7.8104,6.4822,0;-5.578,6.3548,0;-2.5995,1.4976,0;-8.672,4.9797,0;1.735,2.0001,0;-12.145,5.9797,0;-2.0857,8.975,0;0,3.0104,0;-10.41,4.9694,0;-3.0729,7.2268,0;-4.213,6.7249,0;0,-.5,0;-10.41,8.4798,0;-4.846,10.2565,0;-1.3001,.2469,0;-9.1098,7.733,0;-5.5908,8.9552,0;1.3001,.2469,0;-11.7101,7.733,0;-3.3466,10.2686,0;-4.0917,4.9262,0;-4.5892,4.0587,0;-3.7217,3.5613,0;-3.2242,4.4288,0;-4.9592,5.4237,0;-5.4567,4.5562,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-7.1917,5.551,0;-6.6942,6.4185,0;-5.5143,7.4711,0;-6.3242,5.0536,0;-1.3057,3.2514,0;-7.8119,6.9822,0;-6.0117,6.6036,0;1.7365,2.5001,0;-12.1464,5.4797,0;-1.8319,8.5443,0;.433,3.2604,0;-10.843,4.7194,0;-2.5729,7.2297,0;-4.2116,6.2249,0;-5.1442,6.1061,0;

Duplicates ChEBI7062_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p7.sdf

Formula	C₂₇H₃₂N₃O₉
MW	542.56
InChIKey	HJOKFZCFRUMGQE-AJOOMOLINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	12
HB_Donor	10
HB_Acceptor	9
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.49
logP	1.6552
PSA	216.42
MR	142.644
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.87778
PM7_Total_Energy_ev	-6958.37601
PM7_Electronic_Energy_ev	-68943.06173
PM7_Dipole_Debye	22.48587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.544
PM7_LUMO_Energy_ev	-4.195
PM7_COSMO_Area_square_ang	472.6
PM7_COSMO_Volue_cubic_ang	625.72
PM7_Electron_Affinity_ev	4.195
PM7_Ionization_Energy_ev	10.544
PM7_Energy_Gap_ev	6.349
PM7_Global_Hardness_ev	3.1745
PM7_Global_Softness_ev	0.3150102378327296
PM7_Chemical_Potential_ev	-7.3695
PM7_Electronigativity_ev	7.3695
PM7_Back_Donation_Energy_ev	-0.793625
PM7_Electrophilicity_ev	8.55402902031816
OPENEYE_Name	[(1~{R})-5-[(2,3-dihydroxybenzoyl)amino]-1-[[(2,3-dihydroxybenzoyl)amino]methyl]pentyl]-[(~{S})-(2,3-dihydroxyphenyl)-hydroxy-methyl]ammonium
SMILES	c1cc(c(c(c1)O)O)C(=O)NCCCCC(CNC(=O)c2cccc(c2O)O)[NH2+]C(c3cccc(c3O)O)O
Canonical_SMILES	Oc1cccc(c1O)[C@@H]([NH2+][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)/p+1/fC27H32N3O9/h28-30H/q+1
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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:;-10.41,7.9798,0;-4.5934,9.8249,0;-.8675,.4975,0;-9.5425,7.4823,0;-5.0908,8.9574,0;.8675,.4975,0;-11.2775,7.4823,0;-3.5934,9.8337,0;-.8675,1.5027,0;-9.5425,6.4771,0;-4.5831,8.0898,0;.8675,1.5027,0;-11.2775,6.4771,0;-3.0857,8.9662,0;0,2.0104,0;-10.41,5.9694,0;-3.578,8.0898,0;-1.735,2.0001,0;-8.675,5.9797,0;-4.3404,4.4925,0;-3.4729,3.995,0;-5.2079,4.9899,0;-2.6054,3.4976,0;-6.9429,5.9848,0;-5.0805,7.2223,0;-6.0754,5.4874,0;-1.7379,3.0001,0;-7.8104,6.4822,0;-5.578,6.3548,0;-2.5995,1.4976,0;-8.672,4.9797,0;1.735,2.0001,0;-12.145,5.9797,0;-2.0857,8.975,0;0,3.0104,0;-10.41,4.9694,0;-3.0729,7.2268,0;-4.213,6.7249,0;0,-.5,0;-10.41,8.4798,0;-4.846,10.2565,0;-1.3001,.2469,0;-9.1098,7.733,0;-5.5908,8.9552,0;1.3001,.2469,0;-11.7101,7.733,0;-3.3466,10.2686,0;-4.0917,4.9262,0;-4.5892,4.0587,0;-3.7217,3.5613,0;-3.2242,4.4288,0;-4.9592,5.4237,0;-5.4567,4.5562,0;-2.8542,3.0638,0;-2.3567,3.9313,0;-7.1917,5.551,0;-6.6942,6.4185,0;-5.5143,7.4711,0;-6.3242,5.0536,0;-1.3057,3.2514,0;-7.8119,6.9822,0;-6.0117,6.6036,0;1.7365,2.5001,0;-12.1464,5.4797,0;-1.8319,8.5443,0;.433,3.2604,0;-10.843,4.7194,0;-2.5729,7.2297,0;-4.2116,6.2249,0;-5.1442,6.1061,0;
Duplicates	ChEBI7062_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7062_s0_p7.sdf