CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2612 (695)

Formula C₂₁H₂₀N₂O₃

MW 348.4

InChIKey WYTGDNHDOZPMIW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.8727

PSA 55.2

MR 100.486

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.25703

PM7_Total_Energy_ev -4105.77838

PM7_Electronic_Energy_ev -33470.44093

PM7_Dipole_Debye 8.24332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.701

PM7_LUMO_Energy_ev -0.906

PM7_COSMO_Area_square_ang 349.39

PM7_COSMO_Volue_cubic_ang 405.26

PM7_Electron_Affinity_ev 0.906

PM7_Ionization_Energy_ev 7.701

PM7_Energy_Gap_ev 6.795

PM7_Global_Hardness_ev 3.3975

PM7_Global_Softness_ev 0.29433406916850624

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -0.849375

PM7_Electrophilicity_ev 2.72555

OPENEYE_Name methyl (15~{S},16~{S},20~{S})-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 c1ccc2c(c1)c3cc[n+]4c(c3[n-]2)CC5C(=COC(C5C4)C)C(=O)OC

Canonical_SMILES COC(=O)C1=CO[C@H]([C@H]2[C@@H]1Cc1[n+](C2)ccc2c1[nH]c1c2cccc1)C

InChI 1/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3

InChI_3D 1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16-/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,15,16,12,19,7,8,17,18,13,9,11,10,14,22,23,24,26,25/rA:46cCCCCCCCCCCCCCCCCCCCCCN-N+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;d12;s13;s11;;s13s15;s16s17;s18;s19;;s9s10;s6d11s16;d14;s12s19;s14s21;s1;s2;s3;s4;s5;s6;s12;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;5.2513,.0208,0;4.3756,-.4912,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;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;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;.0017,3.0141,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;5.6868,-.2248,0;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;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;

Duplicates ChEBI2612;ChEBI9119

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2612.sdf

Formula	C₂₁H₂₀N₂O₃
MW	348.4
InChIKey	WYTGDNHDOZPMIW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.8727
PSA	55.2
MR	100.486
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.25703
PM7_Total_Energy_ev	-4105.77838
PM7_Electronic_Energy_ev	-33470.44093
PM7_Dipole_Debye	8.24332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.701
PM7_LUMO_Energy_ev	-0.906
PM7_COSMO_Area_square_ang	349.39
PM7_COSMO_Volue_cubic_ang	405.26
PM7_Electron_Affinity_ev	0.906
PM7_Ionization_Energy_ev	7.701
PM7_Energy_Gap_ev	6.795
PM7_Global_Hardness_ev	3.3975
PM7_Global_Softness_ev	0.29433406916850624
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-0.849375
PM7_Electrophilicity_ev	2.72555
OPENEYE_Name	methyl (15~{S},16~{S},20~{S})-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	c1ccc2c(c1)c3cc[n+]4c(c3[n-]2)CC5C(=COC(C5C4)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1Cc1[n+](C2)ccc2c1[nH]c1c2cccc1)C
InChI	1/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3
InChI_3D	1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16-/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,15,16,12,19,7,8,17,18,13,9,11,10,14,22,23,24,26,25/rA:46cCCCCCCCCCCCCCCCCCCCCCN-N+OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5s7;d4s7;d8;s10;;d12;s13;s11;;s13s15;s16s17;s18;s19;;s9s10;s6d11s16;d14;s12s19;s14s21;s1;s2;s3;s4;s5;s6;s12;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;5.2513,.0208,0;4.3756,-.4912,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;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;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;.0017,3.0141,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;5.6868,-.2248,0;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;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;
Duplicates	ChEBI2612;ChEBI9119
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2612.sdf