CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185082_p0_t1 (99748)

Formula C₁₅H₁₇Cl₂N₃O₉

MW 454.22

InChIKey AUDUMKPECIWTMB-CMJYGJQNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.06

logP -0.0727

PSA 217.82

MR 98.0827

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.48484

PM7_Total_Energy_ev -5821.63682

PM7_Electronic_Energy_ev -48426.7615

PM7_Dipole_Debye 5.48642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev -1.466

PM7_COSMO_Area_square_ang 347.25

PM7_COSMO_Volue_cubic_ang 452.68

PM7_Electron_Affinity_ev 1.466

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -5.6475

PM7_Electronigativity_ev 5.6475

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 3.8137338574674158

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S},6~{R})-6-[3-[2-[[amino(azaniumylidene)methyl]amino]-2-oxo-ethyl]-2,4-dichloro-5-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate

SMILES c1c(c(c(c(c1OC2C(C(C(C(O2)C(=O)[O-])O)O)O)Cl)CC(=O)NC(=[NH2+])N)Cl)O

Canonical_SMILES NC(=[NH2])NC(=O)Cc1c(Cl)c(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1Cl)O

InChI 1/C15H17Cl2N3O9/c16-7-3(1-6(22)20-15(18)19)8(17)5(2-4(7)21)28-14-11(25)9(23)10(24)12(29-14)13(26)27/h2,9-12,14,21,23-25H,1H2,(H,26,27)(H4,18,19,20,22)/f/h20H,18-19H2

InChI_3D 1S/C15H18Cl2N3O9/c16-7-3(1-6(22)20-15(18)19)8(17)5(2-4(7)21)28-14-11(25)9(23)10(24)12(29-14)13(26)27/h2,9-12,14,21,23-25H,1,18-19H2,(H,20,22)(H,26,27)/t9-,10-,11+,12-,14+/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,8,5,6,12,11,13,10,7,14,9,28,29,16,18,17,23,21,25,24,26,19,20,27,22/E:(18,19)(26,27)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNN+O-OOOOOOOOClClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s7;s10;s11;s12;s13;s2s8;s9;s8s9;d9;s7;d7;d8;s10s14;s3;s11;s12;s13;s4s14;s5;s6;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s18;s23;s24;s25;s26;/rC:2.8395,1.8364,0;3.5354,3.7169,0;3.825,2.0061,0;2.1987,2.6108,0;4.1762,2.9424,0;2.5434,3.555,0;-1.2132,2.441,0;4.2379,5.5894,0;5.5756,6.6897,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8867,4.6532,0;6.5621,6.8536,0;5.2244,5.7534,0;4.9404,7.462,0;-2.1987,2.6108,0;-.5734,3.2096,0;3.6027,6.3618,0;0,2.0104,0;4.4625,1.2356,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;5.1625,3.1078,0;1.9059,4.3255,0;2.666,1.3674,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.4185,4.8288,0;4.3548,4.4775,0;6.8797,6.4675,0;6.7377,7.3218,0;5.542,5.3672,0;5.116,7.9301,0;4.4472,7.38,0;4.9555,1.3191,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI185082_p0_t1;ChEBI185082_p7_t0;ChEBI185082_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185082_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185082_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185082_p0_t1.sdf

Formula	C₁₅H₁₇Cl₂N₃O₉
MW	454.22
InChIKey	AUDUMKPECIWTMB-CMJYGJQNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.06
logP	-0.0727
PSA	217.82
MR	98.0827
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.48484
PM7_Total_Energy_ev	-5821.63682
PM7_Electronic_Energy_ev	-48426.7615
PM7_Dipole_Debye	5.48642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	-1.466
PM7_COSMO_Area_square_ang	347.25
PM7_COSMO_Volue_cubic_ang	452.68
PM7_Electron_Affinity_ev	1.466
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-5.6475
PM7_Electronigativity_ev	5.6475
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	3.8137338574674158
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[3-[2-[[amino(azaniumylidene)methyl]amino]-2-oxo-ethyl]-2,4-dichloro-5-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
SMILES	c1c(c(c(c(c1OC2C(C(C(C(O2)C(=O)[O-])O)O)O)Cl)CC(=O)NC(=[NH2+])N)Cl)O
Canonical_SMILES	NC(=[NH2])NC(=O)Cc1c(Cl)c(O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1Cl)O
InChI	1/C15H17Cl2N3O9/c16-7-3(1-6(22)20-15(18)19)8(17)5(2-4(7)21)28-14-11(25)9(23)10(24)12(29-14)13(26)27/h2,9-12,14,21,23-25H,1H2,(H,26,27)(H4,18,19,20,22)/f/h20H,18-19H2
InChI_3D	1S/C15H18Cl2N3O9/c16-7-3(1-6(22)20-15(18)19)8(17)5(2-4(7)21)28-14-11(25)9(23)10(24)12(29-14)13(26)27/h2,9-12,14,21,23-25H,1,18-19H2,(H,20,22)(H,26,27)/t9-,10-,11+,12-,14+/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,8,5,6,12,11,13,10,7,14,9,28,29,16,18,17,23,21,25,24,26,19,20,27,22/E:(18,19)(26,27)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCNNN+O-OOOOOOOOClClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s7;s10;s11;s12;s13;s2s8;s9;s8s9;d9;s7;d7;d8;s10s14;s3;s11;s12;s13;s4s14;s5;s6;s1;s10;s11;s12;s13;s14;s15;s15;s16;s16;s17;s18;s18;s23;s24;s25;s26;/rC:2.8395,1.8364,0;3.5354,3.7169,0;3.825,2.0061,0;2.1987,2.6108,0;4.1762,2.9424,0;2.5434,3.555,0;-1.2132,2.441,0;4.2379,5.5894,0;5.5756,6.6897,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8867,4.6532,0;6.5621,6.8536,0;5.2244,5.7534,0;4.9404,7.462,0;-2.1987,2.6108,0;-.5734,3.2096,0;3.6027,6.3618,0;0,2.0104,0;4.4625,1.2356,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;5.1625,3.1078,0;1.9059,4.3255,0;2.666,1.3674,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.4185,4.8288,0;4.3548,4.4775,0;6.8797,6.4675,0;6.7377,7.3218,0;5.542,5.3672,0;5.116,7.9301,0;4.4472,7.38,0;4.9555,1.3191,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI185082_p0_t1;ChEBI185082_p7_t0;ChEBI185082_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185082_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185082_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185082_p0_t1.sdf