CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3138 (1041)

Formula C₂₃H₂₄N₂O₅

MW 408.45

InChIKey TWZUULCDVYYPNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.8899

PSA 73.66

MR 113.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.27015

PM7_Total_Energy_ev -4995.35119

PM7_Electronic_Energy_ev -42527.61194

PM7_Dipole_Debye 6.81395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.607

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 405.96

PM7_COSMO_Volue_cubic_ang 470.01

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 7.607

PM7_Energy_Gap_ev 6.735

PM7_Global_Hardness_ev 3.3675

PM7_Global_Softness_ev 0.2969561989606533

PM7_Chemical_Potential_ev -4.2395

PM7_Electronigativity_ev 4.2395

PM7_Back_Donation_Energy_ev -0.841875

PM7_Electrophilicity_ev 2.6686503711952487

OPENEYE_Name methyl (15~{S},16~{S},20~{S})-6,7-dimethoxy-16-methyl-17-oxa-13-azonia-3-azanidapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate

SMILES c1c[n+]2c(c3c1c4cc(c(cc4[n-]3)OC)OC)CC5C(=COC(C5C2)C)C(=O)OC

Canonical_SMILES COC(=O)C1=CO[C@H]([C@H]2[C@@H]1Cc1[n+](C2)ccc2c1[nH]c1c2cc(c(c1)OC)OC)C

InChI 1/C23H24N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h5-6,8-9,11-12,14,16H,7,10H2,1-4H3

InChI_3D 1S/C23H24N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h5-6,8-9,11-12,14,16H,7,10H2,1-4H3/p+1/t12-,14-,16-/m0/s1

AuxInfo 1/1/N:20,21,22,23,1,4,15,2,3,16,12,19,5,17,6,18,13,7,11,9,10,8,14,24,25,26,28,29,30,27/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN-N+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2s5;d3s6;d5;s2;s3d9;s8;;d12;s13;s11;;s13s15;s16s17;s18;s19;;;;s7s8;s4d11s16;d14;s12s19;s9s21;s10s22;s14s23;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:5.2513,.0208,0;6.9636,3.0468,0;5.2207,4.0461,0;4.3756,-.4912,0;5.2363,1.0363,0;6.0956,2.5436,0;5.2245,3.0461,0;4.3617,1.536,0;6.962,4.052,0;6.0852,4.552,0;3.4916,1.0248,0;.0015,1.0118,0;.8722,1.5167,0;.8692,2.5167,0;2.616,1.5228,0;2.6229,-.4976,0;1.747,1.0164,0;1.748,.005,0;.8744,-.505,0;-.2484,-1.8473,0;7.8228,5.555,0;5.2108,6.0471,0;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;7.8263,4.555,0;6.0796,5.552,0;.0017,3.0141,0;5.6868,-.2248,0;7.397,2.7975,0;4.7865,4.294,0;4.3784,-.9912,0;-.4316,1.2617,0;2.2928,1.9043,0;2.9352,1.9076,0;2.9454,-.8797,0;2.3025,-.8814,0;2.1806,.7675,0;1.3143,.2537,0;1.197,-.887,0;.1351,-2.1681,0;-.5693,-2.2308,0;-.632,-1.5265,0;7.3228,5.5533,0;8.3228,5.5567,0;7.8211,6.055,0;5.4584,6.4815,0;4.9632,5.6127,0;4.7764,6.2947,0;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;

Duplicates ChEBI3138

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3138.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3138.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3138.sdf

Formula	C₂₃H₂₄N₂O₅
MW	408.45
InChIKey	TWZUULCDVYYPNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.8899
PSA	73.66
MR	113.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.27015
PM7_Total_Energy_ev	-4995.35119
PM7_Electronic_Energy_ev	-42527.61194
PM7_Dipole_Debye	6.81395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.607
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	405.96
PM7_COSMO_Volue_cubic_ang	470.01
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	7.607
PM7_Energy_Gap_ev	6.735
PM7_Global_Hardness_ev	3.3675
PM7_Global_Softness_ev	0.2969561989606533
PM7_Chemical_Potential_ev	-4.2395
PM7_Electronigativity_ev	4.2395
PM7_Back_Donation_Energy_ev	-0.841875
PM7_Electrophilicity_ev	2.6686503711952487
OPENEYE_Name	methyl (15~{S},16~{S},20~{S})-6,7-dimethoxy-16-methyl-17-oxa-13-azonia-3-azanidapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate
SMILES	c1c[n+]2c(c3c1c4cc(c(cc4[n-]3)OC)OC)CC5C(=COC(C5C2)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1Cc1[n+](C2)ccc2c1[nH]c1c2cc(c(c1)OC)OC)C
InChI	1/C23H24N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h5-6,8-9,11-12,14,16H,7,10H2,1-4H3
InChI_3D	1S/C23H24N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h5-6,8-9,11-12,14,16H,7,10H2,1-4H3/p+1/t12-,14-,16-/m0/s1
AuxInfo	1/1/N:20,21,22,23,1,4,15,2,3,16,12,19,5,17,6,18,13,7,11,9,10,8,14,24,25,26,28,29,30,27/rA:54cCCCCCCCCCCCCCCCCCCCCCCCN-N+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2s5;d3s6;d5;s2;s3d9;s8;;d12;s13;s11;;s13s15;s16s17;s18;s19;;;;s7s8;s4d11s16;d14;s12s19;s9s21;s10s22;s14s23;s1;s2;s3;s4;s12;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:5.2513,.0208,0;6.9636,3.0468,0;5.2207,4.0461,0;4.3756,-.4912,0;5.2363,1.0363,0;6.0956,2.5436,0;5.2245,3.0461,0;4.3617,1.536,0;6.962,4.052,0;6.0852,4.552,0;3.4916,1.0248,0;.0015,1.0118,0;.8722,1.5167,0;.8692,2.5167,0;2.616,1.5228,0;2.6229,-.4976,0;1.747,1.0164,0;1.748,.005,0;.8744,-.505,0;-.2484,-1.8473,0;7.8228,5.555,0;5.2108,6.0471,0;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;7.8263,4.555,0;6.0796,5.552,0;.0017,3.0141,0;5.6868,-.2248,0;7.397,2.7975,0;4.7865,4.294,0;4.3784,-.9912,0;-.4316,1.2617,0;2.2928,1.9043,0;2.9352,1.9076,0;2.9454,-.8797,0;2.3025,-.8814,0;2.1806,.7675,0;1.3143,.2537,0;1.197,-.887,0;.1351,-2.1681,0;-.5693,-2.2308,0;-.632,-1.5265,0;7.3228,5.5533,0;8.3228,5.5567,0;7.8211,6.055,0;5.4584,6.4815,0;4.9632,5.6127,0;4.7764,6.2947,0;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;
Duplicates	ChEBI3138
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3138.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3138.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3138.sdf