CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5629_p7 (2404)

Formula C₂₁H₂₈NO₅

MW 374.46

InChIKey DXUSNRCTWFHYFS-WDMWZXFPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.5914

PSA 58.43

MR 105.484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.06171

PM7_Total_Energy_ev -4611.73415

PM7_Electronic_Energy_ev -42529.40944

PM7_Dipole_Debye 10.75028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.612

PM7_LUMO_Energy_ev -3.796

PM7_COSMO_Area_square_ang 349.76

PM7_COSMO_Volue_cubic_ang 454.87

PM7_Electron_Affinity_ev 3.796

PM7_Ionization_Energy_ev 11.612

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -7.704

PM7_Electronigativity_ev 7.704

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 7.593604912998977

OPENEYE_Name (1~{S},10~{S},17~{R})-3,4,11,12-tetramethoxy-17-methyl-17-azoniatetracyclo[8.4.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-13-one

SMILES c1cc(c(c2c1CCC34C2(CC(=O)C(=C3OC)OC)CC[NH+]4C)OC)OC

Canonical_SMILES COC1=C(OC)[C@@]23[C@](CC1=O)(CC[N@H+]3C)c1c(CC2)ccc(c1OC)OC

InChI 1/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/p+1/fC21H28NO5/h22H/q+1

InChI_3D 1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/p+1/t20-,21+/m0/s1

AuxInfo 1/1/N:17,18,20,19,21,1,2,10,12,13,14,11,3,9,5,4,7,6,8,15,16,22,23,24,26,25,27/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s7;s3;s9;s10;;s13;s4s11s13;s8s12s15;;;;;;s14s16s17;d9;s5s18;s6s19;s7s20;s8s21;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;4.5,-.866,0;4,0,0;4,-1.7321,0;1.5,.866,0;3,-1.7321,0;2.5,.866,0;3.1691,-1.6092,0;4.0827,-1.2024,0;2.5,-.866,0;3,0,0;4.1611,1.5325,0;-1.5,-2.5981,0;1,-3.4641,0;6.75,-1.7321,0;5.875,1.5155,0;3.9781,-.2079,0;4.5,-2.5981,0;-.5,-2.5981,0;1.5,-2.5981,0;6.25,-.866,0;4.875,1.5155,0;-.25,.433,0;-1,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;3.0868,-2.2245,0;2.5302,-1.9031,0;2.4132,1.3584,0;2.9698,1.037,0;3.4191,-2.0422,0;2.7646,-1.9031,0;4.5717,-1.0985,0;4.2372,-1.678,0;3.6638,1.5848,0;4.6583,1.4802,0;4.2133,2.0298,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;.567,-3.2141,0;1.433,-3.7141,0;.75,-3.8971,0;6.317,-1.9821,0;7.183,-1.4821,0;7,-2.1651,0;5.875,2.0155,0;5.875,1.0155,0;6.375,1.5155,0;4.4781,-.2079,0;

Duplicates ChEBI5629_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p7.sdf

Formula	C₂₁H₂₈NO₅
MW	374.46
InChIKey	DXUSNRCTWFHYFS-WDMWZXFPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.5914
PSA	58.43
MR	105.484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.06171
PM7_Total_Energy_ev	-4611.73415
PM7_Electronic_Energy_ev	-42529.40944
PM7_Dipole_Debye	10.75028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.612
PM7_LUMO_Energy_ev	-3.796
PM7_COSMO_Area_square_ang	349.76
PM7_COSMO_Volue_cubic_ang	454.87
PM7_Electron_Affinity_ev	3.796
PM7_Ionization_Energy_ev	11.612
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-7.704
PM7_Electronigativity_ev	7.704
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	7.593604912998977
OPENEYE_Name	(1~{S},10~{S},17~{R})-3,4,11,12-tetramethoxy-17-methyl-17-azoniatetracyclo[8.4.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,11-tetraen-13-one
SMILES	c1cc(c(c2c1CCC34C2(CC(=O)C(=C3OC)OC)CC[NH+]4C)OC)OC
Canonical_SMILES	COC1=C(OC)[C@@]23[C@](CC1=O)(CC[N@H+]3C)c1c(CC2)ccc(c1OC)OC
InChI	1/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/p+1/fC21H28NO5/h22H/q+1
InChI_3D	1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/p+1/t20-,21+/m0/s1
AuxInfo	1/1/N:17,18,20,19,21,1,2,10,12,13,14,11,3,9,5,4,7,6,8,15,16,22,23,24,26,25,27/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;d7;s7;s3;s9;s10;;s13;s4s11s13;s8s12s15;;;;;;s14s16s17;d9;s5s18;s6s19;s7s20;s8s21;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;4.5,-.866,0;4,0,0;4,-1.7321,0;1.5,.866,0;3,-1.7321,0;2.5,.866,0;3.1691,-1.6092,0;4.0827,-1.2024,0;2.5,-.866,0;3,0,0;4.1611,1.5325,0;-1.5,-2.5981,0;1,-3.4641,0;6.75,-1.7321,0;5.875,1.5155,0;3.9781,-.2079,0;4.5,-2.5981,0;-.5,-2.5981,0;1.5,-2.5981,0;6.25,-.866,0;4.875,1.5155,0;-.25,.433,0;-1,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;3.0868,-2.2245,0;2.5302,-1.9031,0;2.4132,1.3584,0;2.9698,1.037,0;3.4191,-2.0422,0;2.7646,-1.9031,0;4.5717,-1.0985,0;4.2372,-1.678,0;3.6638,1.5848,0;4.6583,1.4802,0;4.2133,2.0298,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;.567,-3.2141,0;1.433,-3.7141,0;.75,-3.8971,0;6.317,-1.9821,0;7.183,-1.4821,0;7,-2.1651,0;5.875,2.0155,0;5.875,1.0155,0;6.375,1.5155,0;4.4781,-.2079,0;
Duplicates	ChEBI5629_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p7.sdf