CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08266_s0_t1 (7843)

Formula C₂₃H₃₀NO₆

MW 416.49

InChIKey LLIIFZDLOKWQJJ-FMIKIQIWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 5.3318

PSA 106.17

MR 118.678

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.58983

PM7_Total_Energy_ev -5189.6448

PM7_Electronic_Energy_ev -42104.2123

PM7_Dipole_Debye 3.7644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.064

PM7_LUMO_Energy_ev 1.481

PM7_COSMO_Area_square_ang 472.7

PM7_COSMO_Volue_cubic_ang 530.21

PM7_Electron_Affinity_ev -1.481

PM7_Ionization_Energy_ev 5.064

PM7_Energy_Gap_ev 6.545

PM7_Global_Hardness_ev 3.2725

PM7_Global_Softness_ev 0.30557677616501144

PM7_Chemical_Potential_ev -1.7915

PM7_Electronigativity_ev 1.7915

PM7_Back_Donation_Energy_ev -0.818125

PM7_Electrophilicity_ev 0.49037009167303286

OPENEYE_Name 3-[(2~{E},4~{E})-2,5-dimethylocta-2,4-dienoyl]-6-[(1~{R},5~{E})-5-methoxycarbonylimino-1-methyl-pentyl]-2-oxo-pyran-4-olate

SMILES c1c(oc(=O)c(c1[O-])C(=O)C(=CC=C(C)CCC)C)C(C)CCCC=NC(=O)OC

Canonical_SMILES CCC/C(=C/C=C(/C(=O)c1c(O)cc(oc1=O)[C@@H](CCC/C=N/C(=O)OC)C)C)/C

InChI 1/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,25H,6-10H2,1-5H3/p-1/fC23H30NO6/h25h/q-1

InChI_3D 1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,25H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-/m1/s1

AuxInfo 1/1/N:15,14,16,13,17,20,21,18,19,22,6,5,7,1,9,23,8,3,2,12,10,4,11,24,25,27,26,28,30,29/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;w5;w6;s8;;d3s4s10;s8;s9;;;;s7;s9;s15s19;s18;s21;s2s16s22;w7s11;s3;d4;d10;d11;s2s4;s11s17;s1;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;1.5136,-1.8784,0;1.5121,-2.8784,0;-.3958,5.8432,0;2.3803,-1.3797,0;.6454,-3.3772,0;2.3818,-.3797,0;-.401,7.5753,0;.8675,.4975,0;3.2456,-1.881,0;.6439,-4.3772,0;-1.9505,-1.8734,0;-2.8831,1.5057,0;-.4061,9.3073,0;-.8933,4.9757,0;-.2199,-2.8759,0;-1.0852,-2.3747,0;-1.3907,4.1082,0;-1.8882,3.2407,0;-2.3856,2.3732,0;-.8984,6.7078,0;0,-1,0;1.735,2.0001,0;3.2485,.119,0;.599,7.5782,0;0,2.0104,0;-.9035,8.4398,0;-1.3001,.2469,0;1.0809,-1.6278,0;1.9448,-3.1291,0;.1041,5.8447,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;1.1439,-4.3779,0;.1439,-4.3765,0;.6432,-4.8772,0;-2.2012,-2.3061,0;-1.6999,-1.4408,0;-2.3832,-1.6228,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-.8398,9.556,0;.0277,9.0586,0;-.1573,9.741,0;-.4595,4.727,0;-1.327,5.2244,0;-.4706,-3.3086,0;.0307,-2.4433,0;-.8346,-1.942,0;-1.3359,-2.8073,0;-.957,3.8595,0;-1.8245,4.3569,0;-1.4544,2.992,0;-2.3219,3.4894,0;-2.8194,2.6219,0;

Duplicates DB08266_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t1.sdf

Formula	C₂₃H₃₀NO₆
MW	416.49
InChIKey	LLIIFZDLOKWQJJ-FMIKIQIWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	5.3318
PSA	106.17
MR	118.678
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.58983
PM7_Total_Energy_ev	-5189.6448
PM7_Electronic_Energy_ev	-42104.2123
PM7_Dipole_Debye	3.7644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.064
PM7_LUMO_Energy_ev	1.481
PM7_COSMO_Area_square_ang	472.7
PM7_COSMO_Volue_cubic_ang	530.21
PM7_Electron_Affinity_ev	-1.481
PM7_Ionization_Energy_ev	5.064
PM7_Energy_Gap_ev	6.545
PM7_Global_Hardness_ev	3.2725
PM7_Global_Softness_ev	0.30557677616501144
PM7_Chemical_Potential_ev	-1.7915
PM7_Electronigativity_ev	1.7915
PM7_Back_Donation_Energy_ev	-0.818125
PM7_Electrophilicity_ev	0.49037009167303286
OPENEYE_Name	3-[(2~{E},4~{E})-2,5-dimethylocta-2,4-dienoyl]-6-[(1~{R},5~{E})-5-methoxycarbonylimino-1-methyl-pentyl]-2-oxo-pyran-4-olate
SMILES	c1c(oc(=O)c(c1[O-])C(=O)C(=CC=C(C)CCC)C)C(C)CCCC=NC(=O)OC
Canonical_SMILES	CCC/C(=C/C=C(/C(=O)c1c(O)cc(oc1=O)[C@@H](CCC/C=N/C(=O)OC)C)C)/C
InChI	1/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,25H,6-10H2,1-5H3/p-1/fC23H30NO6/h25h/q-1
InChI_3D	1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,25H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-/m1/s1
AuxInfo	1/1/N:15,14,16,13,17,20,21,18,19,22,6,5,7,1,9,23,8,3,2,12,10,4,11,24,25,27,26,28,30,29/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;w5;w6;s8;;d3s4s10;s8;s9;;;;s7;s9;s15s19;s18;s21;s2s16s22;w7s11;s3;d4;d10;d11;s2s4;s11s17;s1;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;1.5136,-1.8784,0;1.5121,-2.8784,0;-.3958,5.8432,0;2.3803,-1.3797,0;.6454,-3.3772,0;2.3818,-.3797,0;-.401,7.5753,0;.8675,.4975,0;3.2456,-1.881,0;.6439,-4.3772,0;-1.9505,-1.8734,0;-2.8831,1.5057,0;-.4061,9.3073,0;-.8933,4.9757,0;-.2199,-2.8759,0;-1.0852,-2.3747,0;-1.3907,4.1082,0;-1.8882,3.2407,0;-2.3856,2.3732,0;-.8984,6.7078,0;0,-1,0;1.735,2.0001,0;3.2485,.119,0;.599,7.5782,0;0,2.0104,0;-.9035,8.4398,0;-1.3001,.2469,0;1.0809,-1.6278,0;1.9448,-3.1291,0;.1041,5.8447,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;1.1439,-4.3779,0;.1439,-4.3765,0;.6432,-4.8772,0;-2.2012,-2.3061,0;-1.6999,-1.4408,0;-2.3832,-1.6228,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-.8398,9.556,0;.0277,9.0586,0;-.1573,9.741,0;-.4595,4.727,0;-1.327,5.2244,0;-.4706,-3.3086,0;.0307,-2.4433,0;-.8346,-1.942,0;-1.3359,-2.8073,0;-.957,3.8595,0;-1.8245,4.3569,0;-1.4544,2.992,0;-2.3219,3.4894,0;-2.8194,2.6219,0;
Duplicates	DB08266_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08266_s0_t1.sdf