CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16512 (5693)

Formula C₂₁H₂₄NO₄

MW 354.42

InChIKey IPABSWBNWMXCHM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.1914

PSA 36.92

MR 102.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.30137

PM7_Total_Energy_ev -4262.75961

PM7_Electronic_Energy_ev -35206.57698

PM7_Dipole_Debye 3.27561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.431

PM7_LUMO_Energy_ev -3.453

PM7_COSMO_Area_square_ang 353.9

PM7_COSMO_Volue_cubic_ang 415.12

PM7_Electron_Affinity_ev 3.453

PM7_Ionization_Energy_ev 11.431

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -7.442

PM7_Electronigativity_ev 7.442

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 6.942011030333417

OPENEYE_Name (1~{S},13~{R})-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-2,4(8),9,15(20),16,18-hexaene

SMILES c1cc(c(c2c1CC3c4cc5c(cc4CC[N+]3(C2)C)OCO5)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1C[N@@+]1(C)CCc3c([C@@H]1C2)cc1c(c3)OCO1

InChI 1/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1

InChI_3D 1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22+/m0/s1

AuxInfo 1/0/N:19,20,21,1,2,14,16,13,3,4,15,17,5,6,7,8,18,11,9,10,12,22,25,26,23,24/CRV:22+1/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s3;s4d9;s2;s8d11;s5;s6;s8;s14;;s7s13;;;;s15s16s18s19;s9s17;s10s17;s11s20;s12s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.5,.866,0;4.5,-2.5981,0;2.5,-2.5981,0;1,0,0;4,-1.7321,0;3,-1.7321,0;1.5,.866,0;4,-3.4641,0;3,-3.4641,0;0,1.7321,0;1,1.7321,0;1.5,-.866,0;4.5,-.866,0;2.5,.866,0;4,0,0;3.5,-5.0029,0;2.5,-.866,0;2,0,0;-1.5,2.5981,0;2.875,3.2476,0;3,0,0;4.309,-4.4152,0;2.691,-4.4152,0;-.5,2.5981,0;1.875,3.2476,0;-.25,-.433,0;-1,.866,0;5,-2.5981,0;2,-2.5981,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;2.4132,1.3584,0;2.9698,1.037,0;3.9132,.4924,0;4.4698,.171,0;3.8346,-5.3745,0;3.1654,-5.3745,0;3,-.866,0;2,-.5,0;2,.5,0;1.5,0,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;2.875,2.7476,0;2.875,3.7476,0;3.375,3.2476,0;

Duplicates ChEBI16512;ChEBI50540;ChEBI50541

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16512.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16512.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16512.sdf

Formula	C₂₁H₂₄NO₄
MW	354.42
InChIKey	IPABSWBNWMXCHM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.1914
PSA	36.92
MR	102.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.30137
PM7_Total_Energy_ev	-4262.75961
PM7_Electronic_Energy_ev	-35206.57698
PM7_Dipole_Debye	3.27561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.431
PM7_LUMO_Energy_ev	-3.453
PM7_COSMO_Area_square_ang	353.9
PM7_COSMO_Volue_cubic_ang	415.12
PM7_Electron_Affinity_ev	3.453
PM7_Ionization_Energy_ev	11.431
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-7.442
PM7_Electronigativity_ev	7.442
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	6.942011030333417
OPENEYE_Name	(1~{S},13~{R})-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-2,4(8),9,15(20),16,18-hexaene
SMILES	c1cc(c(c2c1CC3c4cc5c(cc4CC[N+]3(C2)C)OCO5)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1C[N@@+]1(C)CCc3c([C@@H]1C2)cc1c(c3)OCO1
InChI	1/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1
InChI_3D	1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22+/m0/s1
AuxInfo	1/0/N:19,20,21,1,2,14,16,13,3,4,15,17,5,6,7,8,18,11,9,10,12,22,25,26,23,24/CRV:22+1/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s3;s4d9;s2;s8d11;s5;s6;s8;s14;;s7s13;;;;s15s16s18s19;s9s17;s10s17;s11s20;s12s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.5,.866,0;4.5,-2.5981,0;2.5,-2.5981,0;1,0,0;4,-1.7321,0;3,-1.7321,0;1.5,.866,0;4,-3.4641,0;3,-3.4641,0;0,1.7321,0;1,1.7321,0;1.5,-.866,0;4.5,-.866,0;2.5,.866,0;4,0,0;3.5,-5.0029,0;2.5,-.866,0;2,0,0;-1.5,2.5981,0;2.875,3.2476,0;3,0,0;4.309,-4.4152,0;2.691,-4.4152,0;-.5,2.5981,0;1.875,3.2476,0;-.25,-.433,0;-1,.866,0;5,-2.5981,0;2,-2.5981,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;2.4132,1.3584,0;2.9698,1.037,0;3.9132,.4924,0;4.4698,.171,0;3.8346,-5.3745,0;3.1654,-5.3745,0;3,-.866,0;2,-.5,0;2,.5,0;1.5,0,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;2.875,2.7476,0;2.875,3.7476,0;3.375,3.2476,0;
Duplicates	ChEBI16512;ChEBI50540;ChEBI50541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16512.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16512.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16512.sdf