CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5629_p0 (2403)

Formula C₂₁H₂₇NO₅

MW 373.45

InChIKey DXUSNRCTWFHYFS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.3772

PSA 57.23

MR 104.521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.65092

PM7_Total_Energy_ev -4604.37971

PM7_Electronic_Energy_ev -42191.6528

PM7_Dipole_Debye 4.34454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 340.64

PM7_COSMO_Volue_cubic_ang 450.25

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -4.3435

PM7_Electronigativity_ev 4.3435

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 2.158333400068642

OPENEYE_Name (1~{S},10~{S},17~{R})-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[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)CCN4C)OC)OC

Canonical_SMILES COC1=C(OC)[C@@]23[C@](CC1=O)(CCN3C)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

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/t20-,21+/m0/s1

AuxInfo 1/0/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/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.7213,.4612,0;-1.5,-2.5981,0;1,-3.4641,0;6.75,-1.7321,0;4.375,2.3816,0;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;5.0559,.0896,0;5.0929,.7958,0;4.3867,.8328,0;-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;3.942,2.1316,0;4.808,2.6316,0;4.125,2.8146,0;

Duplicates ChEBI5629_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p0.sdf

Formula	C₂₁H₂₇NO₅
MW	373.45
InChIKey	DXUSNRCTWFHYFS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.3772
PSA	57.23
MR	104.521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.65092
PM7_Total_Energy_ev	-4604.37971
PM7_Electronic_Energy_ev	-42191.6528
PM7_Dipole_Debye	4.34454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	340.64
PM7_COSMO_Volue_cubic_ang	450.25
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-4.3435
PM7_Electronigativity_ev	4.3435
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	2.158333400068642
OPENEYE_Name	(1~{S},10~{S},17~{R})-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[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)CCN4C)OC)OC
Canonical_SMILES	COC1=C(OC)[C@@]23[C@](CC1=O)(CCN3C)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
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/t20-,21+/m0/s1
AuxInfo	1/0/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/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.7213,.4612,0;-1.5,-2.5981,0;1,-3.4641,0;6.75,-1.7321,0;4.375,2.3816,0;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;5.0559,.0896,0;5.0929,.7958,0;4.3867,.8328,0;-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;3.942,2.1316,0;4.808,2.6316,0;4.125,2.8146,0;
Duplicates	ChEBI5629_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5629_p0.sdf