CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI51033_s0_t1 (14589)

Formula C₂₃H₃₀NO₆

MW 416.49

InChIKey LLIIFZDLOKWQJJ-FMIKIQIWNA-M

Entry_Date 2023-11-01

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 -260.43028

PM7_Total_Energy_ev -5189.61891

PM7_Electronic_Energy_ev -42382.25903

PM7_Dipole_Debye 11.02173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.101

PM7_LUMO_Energy_ev 1.19

PM7_COSMO_Area_square_ang 464.43

PM7_COSMO_Volue_cubic_ang 534.35

PM7_Electron_Affinity_ev -1.19

PM7_Ionization_Energy_ev 5.101

PM7_Energy_Gap_ev 6.291

PM7_Global_Hardness_ev 3.1455

PM7_Global_Softness_ev 0.3179144810046098

PM7_Chemical_Potential_ev -1.9555

PM7_Electronigativity_ev 1.9555

PM7_Back_Donation_Energy_ev -0.786375

PM7_Electrophilicity_ev 0.6078493482753139

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(c(c(=O)oc1C(C)CCCC=NC(=O)OC)C(=O)C(=CC=C(C)CCC)C)[O-]

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:16,15,17,14,18,21,19,8,20,22,7,6,9,1,12,23,11,3,4,2,10,5,13,24,29,26,25,27,30,28/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s6;;s8;s2;w6s10;w7;;s11;s12;;;;s8;s12;s16s20;s19;s4s17s22;w9s13;d5;d10;d13;s4s5;s3;s13s18;s1;s6;s7;s8;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.1138,-.3822,0;4.1124,-1.3822,0;-.8933,4.9757,0;-.3958,5.8432,0;2.3818,-.3797,0;3.2485,.119,0;4.9777,-1.8835,0;-.401,7.5753,0;3.25,1.119,0;5.8444,-1.3847,0;4.9733,-4.8835,0;-2.8831,1.5057,0;-1.9035,8.4369,0;-1.3907,4.1082,0;4.9762,-2.8835,0;4.9748,-3.8835,0;-1.8882,3.2407,0;-2.3856,2.3732,0;-.8984,6.7078,0;1.735,2.0001,0;2.3803,-1.3797,0;.599,7.5782,0;0,2.0104,0;0,-1,0;-.9035,8.4398,0;-1.3001,.2469,0;4.5472,-.1328,0;3.679,-1.6316,0;-.4595,4.727,0;-1.327,5.2244,0;.1041,5.8447,0;2.75,1.1198,0;3.75,1.1183,0;3.2507,1.619,0;5.595,-.9513,0;6.0938,-1.8181,0;6.2778,-1.1353,0;5.4733,-4.8842,0;4.4733,-4.8827,0;4.9726,-5.3835,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-1.905,8.9368,0;-1.902,7.9369,0;-2.4035,8.4354,0;-.957,3.8595,0;-1.8245,4.3569,0;5.4762,-2.8842,0;4.4762,-2.8827,0;4.4748,-3.8827,0;5.4748,-3.8842,0;-1.4544,2.992,0;-2.3219,3.4894,0;-2.8194,2.6219,0;

Duplicates ChEBI51033_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t1.sdf

Formula	C₂₃H₃₀NO₆
MW	416.49
InChIKey	LLIIFZDLOKWQJJ-FMIKIQIWNA-M
Entry_Date	2023-11-01
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	-260.43028
PM7_Total_Energy_ev	-5189.61891
PM7_Electronic_Energy_ev	-42382.25903
PM7_Dipole_Debye	11.02173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.101
PM7_LUMO_Energy_ev	1.19
PM7_COSMO_Area_square_ang	464.43
PM7_COSMO_Volue_cubic_ang	534.35
PM7_Electron_Affinity_ev	-1.19
PM7_Ionization_Energy_ev	5.101
PM7_Energy_Gap_ev	6.291
PM7_Global_Hardness_ev	3.1455
PM7_Global_Softness_ev	0.3179144810046098
PM7_Chemical_Potential_ev	-1.9555
PM7_Electronigativity_ev	1.9555
PM7_Back_Donation_Energy_ev	-0.786375
PM7_Electrophilicity_ev	0.6078493482753139
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(c(c(=O)oc1C(C)CCCC=NC(=O)OC)C(=O)C(=CC=C(C)CCC)C)[O-]
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:16,15,17,14,18,21,19,8,20,22,7,6,9,1,12,23,11,3,4,2,10,5,13,24,29,26,25,27,30,28/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;;s6;;s8;s2;w6s10;w7;;s11;s12;;;;s8;s12;s16s20;s19;s4s17s22;w9s13;d5;d10;d13;s4s5;s3;s13s18;s1;s6;s7;s8;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;4.1138,-.3822,0;4.1124,-1.3822,0;-.8933,4.9757,0;-.3958,5.8432,0;2.3818,-.3797,0;3.2485,.119,0;4.9777,-1.8835,0;-.401,7.5753,0;3.25,1.119,0;5.8444,-1.3847,0;4.9733,-4.8835,0;-2.8831,1.5057,0;-1.9035,8.4369,0;-1.3907,4.1082,0;4.9762,-2.8835,0;4.9748,-3.8835,0;-1.8882,3.2407,0;-2.3856,2.3732,0;-.8984,6.7078,0;1.735,2.0001,0;2.3803,-1.3797,0;.599,7.5782,0;0,2.0104,0;0,-1,0;-.9035,8.4398,0;-1.3001,.2469,0;4.5472,-.1328,0;3.679,-1.6316,0;-.4595,4.727,0;-1.327,5.2244,0;.1041,5.8447,0;2.75,1.1198,0;3.75,1.1183,0;3.2507,1.619,0;5.595,-.9513,0;6.0938,-1.8181,0;6.2778,-1.1353,0;5.4733,-4.8842,0;4.4733,-4.8827,0;4.9726,-5.3835,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-1.905,8.9368,0;-1.902,7.9369,0;-2.4035,8.4354,0;-.957,3.8595,0;-1.8245,4.3569,0;5.4762,-2.8842,0;4.4762,-2.8827,0;4.4748,-3.8827,0;5.4748,-3.8842,0;-1.4544,2.992,0;-2.3219,3.4894,0;-2.8194,2.6219,0;
Duplicates	ChEBI51033_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51033_s0_t1.sdf