CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3540_p7 (1359)

Formula C₁₈H₂₂NO₄

MW 316.38

InChIKey YMNCVRSYJBNGLD-MLICYWNLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 1.9465

PSA 52.36

MR 88.9425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.00686

PM7_Total_Energy_ev -3867.27044

PM7_Electronic_Energy_ev -31343.96292

PM7_Dipole_Debye 9.0592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.502

PM7_LUMO_Energy_ev -3.323

PM7_COSMO_Area_square_ang 308.15

PM7_COSMO_Volue_cubic_ang 368.4

PM7_Electron_Affinity_ev 3.323

PM7_Ionization_Energy_ev 11.502

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -7.4125

PM7_Electronigativity_ev 7.4125

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 6.7178330174838

OPENEYE_Name (2~{S},3~{S},6~{R},10~{R})-4-methoxy-16,18-dioxa-10-azoniapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-ol

SMILES c1c2c(cc3c1OCO3)C4C(C(=CC45CCC[NH+]5CC2)OC)O

Canonical_SMILES COC1=C[C@]23[C@@H]([C@@H]1O)c1cc4OCOc4cc1CC[N@H+]3CCC2

InChI 1/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/p+1/fC18H22NO4/h19H/q+1

InChI_3D 1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/p+1/t16-,17-,18+/m1/s1

AuxInfo 1/1/N:18,10,9,11,13,12,1,2,7,14,3,4,5,6,8,15,16,17,19,22,23,20,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;s10;s9;s10;;s4;s8s15;s7s11s15;;s12s13s17;s5s14;s6s14;s16;s8s18;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s22;s19;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3359,-3.9576,0;-.3895,-4.2808,0;-1.4888,-.717,0;-2.6009,-3.9475,0;-1.6013,-3.9176,0;-2.2219,-1.3972,0;-2.9382,-3.0061,0;2.5827,.3364,0;-.3653,-2.6629,0;.2103,-3.4806,0;-1.3209,-2.9577,0;.8801,-5.4589,0;-2.1472,-2.3944,0;1.6691,.7431,0;2.4781,-.6581,0;.9633,-2.8227,0;-.0948,-5.2364,0;-.25,.433,0;1.25,-2.1651,0;-1.7447,-4.2454,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.5338,-4.4429,0;-3.0866,-4.066,0;-1.1094,-4.0068,0;-1.6387,-4.4162,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-3.3887,-3.223,0;-3.2011,-2.5807,0;2.7372,.8119,0;3.0717,.2325,0;-.7054,-2.2964,0;.5768,-3.8207,0;.9914,-4.9714,0;.7689,-5.9463,0;1.3676,-5.5701,0;1.4365,-2.9843,0;-1.7141,-2.1444,0;

Duplicates ChEBI3540_p7;ChEBI91512_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3540_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3540_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3540_p7.sdf

Formula	C₁₈H₂₂NO₄
MW	316.38
InChIKey	YMNCVRSYJBNGLD-MLICYWNLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	1.9465
PSA	52.36
MR	88.9425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.00686
PM7_Total_Energy_ev	-3867.27044
PM7_Electronic_Energy_ev	-31343.96292
PM7_Dipole_Debye	9.0592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.502
PM7_LUMO_Energy_ev	-3.323
PM7_COSMO_Area_square_ang	308.15
PM7_COSMO_Volue_cubic_ang	368.4
PM7_Electron_Affinity_ev	3.323
PM7_Ionization_Energy_ev	11.502
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-7.4125
PM7_Electronigativity_ev	7.4125
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	6.7178330174838
OPENEYE_Name	(2~{S},3~{S},6~{R},10~{R})-4-methoxy-16,18-dioxa-10-azoniapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-ol
SMILES	c1c2c(cc3c1OCO3)C4C(C(=CC45CCC[NH+]5CC2)OC)O
Canonical_SMILES	COC1=C[C@]23[C@@H]([C@@H]1O)c1cc4OCOc4cc1CC[N@H+]3CCC2
InChI	1/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/p+1/fC18H22NO4/h19H/q+1
InChI_3D	1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/p+1/t16-,17-,18+/m1/s1
AuxInfo	1/1/N:18,10,9,11,13,12,1,2,7,14,3,4,5,6,8,15,16,17,19,22,23,20,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;s10;s9;s10;;s4;s8s15;s7s11s15;;s12s13s17;s5s14;s6s14;s16;s8s18;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s22;s19;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3359,-3.9576,0;-.3895,-4.2808,0;-1.4888,-.717,0;-2.6009,-3.9475,0;-1.6013,-3.9176,0;-2.2219,-1.3972,0;-2.9382,-3.0061,0;2.5827,.3364,0;-.3653,-2.6629,0;.2103,-3.4806,0;-1.3209,-2.9577,0;.8801,-5.4589,0;-2.1472,-2.3944,0;1.6691,.7431,0;2.4781,-.6581,0;.9633,-2.8227,0;-.0948,-5.2364,0;-.25,.433,0;1.25,-2.1651,0;-1.7447,-4.2454,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.5338,-4.4429,0;-3.0866,-4.066,0;-1.1094,-4.0068,0;-1.6387,-4.4162,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-3.3887,-3.223,0;-3.2011,-2.5807,0;2.7372,.8119,0;3.0717,.2325,0;-.7054,-2.2964,0;.5768,-3.8207,0;.9914,-4.9714,0;.7689,-5.9463,0;1.3676,-5.5701,0;1.4365,-2.9843,0;-1.7141,-2.1444,0;
Duplicates	ChEBI3540_p7;ChEBI91512_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3540_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3540_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3540_p7.sdf