CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00919_p0 (1068)

Formula C₁₄H₂₄N₂O₇

MW 332.35

InChIKey UNFWWIHTNXNPBV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.35

logP -2.1438

PSA 129.51

MR 75.6518

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.35922

PM7_Total_Energy_ev -4482.37539

PM7_Electronic_Energy_ev -35875.63211

PM7_Dipole_Debye 6.38094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -0.354

PM7_COSMO_Area_square_ang 321.2

PM7_COSMO_Volue_cubic_ang 377.65

PM7_Electron_Affinity_ev 0.354

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -4.661

PM7_Electronigativity_ev 4.661

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 2.5220479452054794

OPENEYE_Name (1~{R},3~{S},5~{R},8~{R},10~{R},11~{S},12~{S},13~{R},14~{S})-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one

SMILES C1(=O)CC(OC2C1(OC3C(C(C(C(C3O2)O)NC)O)NC)O)C

Canonical_SMILES CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O

InChI 1/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3

InChI_3D 1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

AuxInfo 1/0/N:12,14,13,2,9,1,4,3,7,8,5,6,10,11,16,15,17,21,22,23,20,18,19/rA:47cCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s5;s3s4;s4s6;s2;;s1s10;s9;;;s3s13;s4s14;d1;s6s10;s5s11;s9s10;s7;s8;s11;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s21;s22;s23;/rC:-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;.0004,-1.0081,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;;-.8732,-1.5097,0;-5.2154,-1.0084,0;-3.4783,-1.0084,0;-3.4796,-.0028,0;-5.8108,-2.654,0;-1.1796,2.2114,0;2.3664,-1.4715,0;-1.5189,1.2707,0;1.724,-.7051,0;-4.3475,1.505,0;-2.6116,-1.5073,0;-2.6142,.5039,0;-4.3475,-1.5062,0;.6002,1.6439,0;.2497,-2.8519,0;-3.4799,1.7472,0;-5.7076,-.0906,0;-5.3882,.4664,0;-.5527,.8897,0;.1707,-1.4782,0;-1.3082,-.2494,0;-2.1743,-.7581,0;.4924,-.087,0;-1.1948,-1.8925,0;-5.7079,-.922,0;-3.4788,-1.5084,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-.7092,2.0417,0;-1.6499,2.381,0;-1.0099,2.6817,0;2.7495,-1.1503,0;1.9832,-1.7927,0;2.6875,-1.8547,0;-2.011,1.1825,0;1.8952,-.2354,0;1.0926,1.7302,0;.078,-3.3215,0;-3.0469,1.9973,0;

Duplicates DB00919_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00919_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00919_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00919_p0.sdf

Formula	C₁₄H₂₄N₂O₇
MW	332.35
InChIKey	UNFWWIHTNXNPBV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.35
logP	-2.1438
PSA	129.51
MR	75.6518
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.35922
PM7_Total_Energy_ev	-4482.37539
PM7_Electronic_Energy_ev	-35875.63211
PM7_Dipole_Debye	6.38094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-0.354
PM7_COSMO_Area_square_ang	321.2
PM7_COSMO_Volue_cubic_ang	377.65
PM7_Electron_Affinity_ev	0.354
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-4.661
PM7_Electronigativity_ev	4.661
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	2.5220479452054794
OPENEYE_Name	(1~{R},3~{S},5~{R},8~{R},10~{R},11~{S},12~{S},13~{R},14~{S})-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecan-7-one
SMILES	C1(=O)CC(OC2C1(OC3C(C(C(C(C3O2)O)NC)O)NC)O)C
Canonical_SMILES	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O
InChI	1/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3
InChI_3D	1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
AuxInfo	1/0/N:12,14,13,2,9,1,4,3,7,8,5,6,10,11,16,15,17,21,22,23,20,18,19/rA:47cCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s5;s3s4;s4s6;s2;;s1s10;s9;;;s3s13;s4s14;d1;s6s10;s5s11;s9s10;s7;s8;s11;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s21;s22;s23;/rC:-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;.0004,-1.0081,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;;-.8732,-1.5097,0;-5.2154,-1.0084,0;-3.4783,-1.0084,0;-3.4796,-.0028,0;-5.8108,-2.654,0;-1.1796,2.2114,0;2.3664,-1.4715,0;-1.5189,1.2707,0;1.724,-.7051,0;-4.3475,1.505,0;-2.6116,-1.5073,0;-2.6142,.5039,0;-4.3475,-1.5062,0;.6002,1.6439,0;.2497,-2.8519,0;-3.4799,1.7472,0;-5.7076,-.0906,0;-5.3882,.4664,0;-.5527,.8897,0;.1707,-1.4782,0;-1.3082,-.2494,0;-2.1743,-.7581,0;.4924,-.087,0;-1.1948,-1.8925,0;-5.7079,-.922,0;-3.4788,-1.5084,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-.7092,2.0417,0;-1.6499,2.381,0;-1.0099,2.6817,0;2.7495,-1.1503,0;1.9832,-1.7927,0;2.6875,-1.8547,0;-2.011,1.1825,0;1.8952,-.2354,0;1.0926,1.7302,0;.078,-3.3215,0;-3.0469,1.9973,0;
Duplicates	DB00919_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00919_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00919_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00919_p0.sdf