CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7060_s0_p7 (3229)

Formula C₂₀H₂₇N₂O₇

MW 407.44

InChIKey PMQYPRBUOFBEAY-UITOAKMDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 8

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.55

logP 0.4154

PSA 167.09

MR 107.242

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.21871

PM7_Total_Energy_ev -5254.55591

PM7_Electronic_Energy_ev -45973.30251

PM7_Dipole_Debye 9.70834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.212

PM7_LUMO_Energy_ev -3.702

PM7_COSMO_Area_square_ang 387.18

PM7_COSMO_Volue_cubic_ang 476.54

PM7_Electron_Affinity_ev 3.702

PM7_Ionization_Energy_ev 11.212

PM7_Energy_Gap_ev 7.51

PM7_Global_Hardness_ev 3.755

PM7_Global_Softness_ev 0.2663115845539281

PM7_Chemical_Potential_ev -7.457

PM7_Electronigativity_ev 7.457

PM7_Back_Donation_Energy_ev -0.93875

PM7_Electrophilicity_ev 7.404374034620506

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

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

Canonical_SMILES OC[C@@H]([NH2+][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)/p+1/fC20H27N2O7/h21-22H/q+1

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)/p+1/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:56cCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:;-4.5934,9.8249,0;-.8675,.4975,0;-5.0908,8.9574,0;.8675,.4975,0;-3.5934,9.8337,0;-.8675,1.5027,0;-4.5831,8.0898,0;.8675,1.5027,0;-3.0857,8.9662,0;0,2.0104,0;-3.578,8.0898,0;-1.735,2.0001,0;-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;-5.578,6.3548,0;-2.5995,1.4976,0;1.735,2.0001,0;-2.0857,8.975,0;0,3.0104,0;-3.0729,7.2268,0;-7.8104,6.4822,0;-4.213,6.7249,0;0,-.5,0;-4.846,10.2565,0;-1.3001,.2469,0;-5.5908,8.9552,0;1.3001,.2469,0;-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;-6.0117,6.6036,0;1.7365,2.5001,0;-1.8319,8.5443,0;.433,3.2604,0;-2.5729,7.2297,0;-8.2427,6.231,0;-4.2116,6.2249,0;-5.1442,6.1061,0;

Duplicates ChEBI7060_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p7.sdf

Formula	C₂₀H₂₇N₂O₇
MW	407.44
InChIKey	PMQYPRBUOFBEAY-UITOAKMDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	8
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.55
logP	0.4154
PSA	167.09
MR	107.242
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.21871
PM7_Total_Energy_ev	-5254.55591
PM7_Electronic_Energy_ev	-45973.30251
PM7_Dipole_Debye	9.70834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.212
PM7_LUMO_Energy_ev	-3.702
PM7_COSMO_Area_square_ang	387.18
PM7_COSMO_Volue_cubic_ang	476.54
PM7_Electron_Affinity_ev	3.702
PM7_Ionization_Energy_ev	11.212
PM7_Energy_Gap_ev	7.51
PM7_Global_Hardness_ev	3.755
PM7_Global_Softness_ev	0.2663115845539281
PM7_Chemical_Potential_ev	-7.457
PM7_Electronigativity_ev	7.457
PM7_Back_Donation_Energy_ev	-0.93875
PM7_Electrophilicity_ev	7.404374034620506
OPENEYE_Name	[(1~{S})-5-[(2,3-dihydroxybenzoyl)amino]-1-(hydroxymethyl)pentyl]-[(~{S})-(2,3-dihydroxyphenyl)-hydroxy-methyl]ammonium
SMILES	c1cc(c(c(c1)O)O)C(=O)NCCCCC(CO)[NH2+]C(c2cccc(c2O)O)O
Canonical_SMILES	OC[C@@H]([NH2+][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)/p+1/fC20H27N2O7/h21-22H/q+1
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)/p+1/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:56cCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:;-4.5934,9.8249,0;-.8675,.4975,0;-5.0908,8.9574,0;.8675,.4975,0;-3.5934,9.8337,0;-.8675,1.5027,0;-4.5831,8.0898,0;.8675,1.5027,0;-3.0857,8.9662,0;0,2.0104,0;-3.578,8.0898,0;-1.735,2.0001,0;-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;-5.578,6.3548,0;-2.5995,1.4976,0;1.735,2.0001,0;-2.0857,8.975,0;0,3.0104,0;-3.0729,7.2268,0;-7.8104,6.4822,0;-4.213,6.7249,0;0,-.5,0;-4.846,10.2565,0;-1.3001,.2469,0;-5.5908,8.9552,0;1.3001,.2469,0;-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;-6.0117,6.6036,0;1.7365,2.5001,0;-1.8319,8.5443,0;.433,3.2604,0;-2.5729,7.2297,0;-8.2427,6.231,0;-4.2116,6.2249,0;-5.1442,6.1061,0;
Duplicates	ChEBI7060_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7060_s0_p7.sdf