CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16184_p7 (5451)

Formula C₂₁H₂₆NO₅

MW 372.44

InChIKey DNOMLUPMYHAJIY-VRUSLUMUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 2.4529

PSA 69.43

MR 105.31

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.6327

PM7_Total_Energy_ev -4585.4158

PM7_Electronic_Energy_ev -39839.98843

PM7_Dipole_Debye 11.58383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.356

PM7_LUMO_Energy_ev -3.633

PM7_COSMO_Area_square_ang 369.55

PM7_COSMO_Volue_cubic_ang 441.04

PM7_Electron_Affinity_ev 3.633

PM7_Ionization_Energy_ev 11.356

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -7.4945

PM7_Electronigativity_ev 7.4945

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 7.272760617635634

OPENEYE_Name [(1~{S},9~{R},12~{S},17~{S})-3-hydroxy-4,13-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,10,13-pentaen-12-yl] acetate

SMILES c1cc(c(c2c1CC3C4=CC(C(=CC24CC[NH+]3C)OC)OC(=O)C)O)OC

Canonical_SMILES COC1=C[C@]23CC[N@@H+]([C@@H](C3=C[C@@H]1OC(=O)C)Cc1c2c(O)c(cc1)OC)C

InChI 1/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/fC21H26NO5/h22H/q+1

InChI_3D 1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17+,21+/m1/s1

AuxInfo 1/1/N:18,19,20,21,1,2,13,14,12,7,8,11,3,9,16,5,15,10,4,6,17,22,23,24,25,26,27/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;d7;d8;;s3;;s13;s7s10;s9s12;s4s8s9s13;s11;;;;s14s16s19;d11;s6;s5s20;s10s21;s11s15;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s22;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;4.5186,1.4084,0;3.4818,-.38,0;3.4878,1.4053,0;4.5147,-.3846,0;6.7397,.8049,0;2.0743,1.7953,0;2.0743,1.033,0;1.5521,1.931,0;5.033,.5095,0;2.9436,2.2895,0;2.9694,.5112,0;7.5077,1.4453,0;2.9798,4.3214,0;.5258,-2.6303,0;6.012,-1.2553,0;2.0743,2.8239,0;6.9102,-.1804,0;2.0672,-1.7609,0;.024,-1.7654,0;5.012,-1.2522,0;5.8011,1.1499,0;.2681,1.3319,0;-.5,-.0008,0;4.7688,1.8413,0;3.2304,-.8122,0;1.5824,1.8851,0;1.9906,2.2882,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;5.4152,.1872,0;3.2971,2.6431,0;7.1875,1.8293,0;7.8279,1.0613,0;7.8918,1.7655,0;2.552,4.5801,0;3.4077,4.0627,0;3.2385,4.7493,0;.9583,-2.3795,0;.0933,-2.8812,0;.7767,-3.0628,0;6.0136,-.7553,0;6.0105,-1.7553,0;6.512,-1.2568,0;2.5672,-1.7586,0;1.6446,3.0795,0;

Duplicates ChEBI16184_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16184_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16184_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16184_p7.sdf

Formula	C₂₁H₂₆NO₅
MW	372.44
InChIKey	DNOMLUPMYHAJIY-VRUSLUMUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	2.4529
PSA	69.43
MR	105.31
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.6327
PM7_Total_Energy_ev	-4585.4158
PM7_Electronic_Energy_ev	-39839.98843
PM7_Dipole_Debye	11.58383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.356
PM7_LUMO_Energy_ev	-3.633
PM7_COSMO_Area_square_ang	369.55
PM7_COSMO_Volue_cubic_ang	441.04
PM7_Electron_Affinity_ev	3.633
PM7_Ionization_Energy_ev	11.356
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-7.4945
PM7_Electronigativity_ev	7.4945
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	7.272760617635634
OPENEYE_Name	[(1~{S},9~{R},12~{S},17~{S})-3-hydroxy-4,13-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5,10,13-pentaen-12-yl] acetate
SMILES	c1cc(c(c2c1CC3C4=CC(C(=CC24CC[NH+]3C)OC)OC(=O)C)O)OC
Canonical_SMILES	COC1=C[C@]23CC[N@@H+]([C@@H](C3=C[C@@H]1OC(=O)C)Cc1c2c(O)c(cc1)OC)C
InChI	1/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/fC21H26NO5/h22H/q+1
InChI_3D	1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17+,21+/m1/s1
AuxInfo	1/1/N:18,19,20,21,1,2,13,14,12,7,8,11,3,9,16,5,15,10,4,6,17,22,23,24,25,26,27/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;d7;d8;;s3;;s13;s7s10;s9s12;s4s8s9s13;s11;;;;s14s16s19;d11;s6;s5s20;s10s21;s11s15;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s22;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;4.5186,1.4084,0;3.4818,-.38,0;3.4878,1.4053,0;4.5147,-.3846,0;6.7397,.8049,0;2.0743,1.7953,0;2.0743,1.033,0;1.5521,1.931,0;5.033,.5095,0;2.9436,2.2895,0;2.9694,.5112,0;7.5077,1.4453,0;2.9798,4.3214,0;.5258,-2.6303,0;6.012,-1.2553,0;2.0743,2.8239,0;6.9102,-.1804,0;2.0672,-1.7609,0;.024,-1.7654,0;5.012,-1.2522,0;5.8011,1.1499,0;.2681,1.3319,0;-.5,-.0008,0;4.7688,1.8413,0;3.2304,-.8122,0;1.5824,1.8851,0;1.9906,2.2882,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;5.4152,.1872,0;3.2971,2.6431,0;7.1875,1.8293,0;7.8279,1.0613,0;7.8918,1.7655,0;2.552,4.5801,0;3.4077,4.0627,0;3.2385,4.7493,0;.9583,-2.3795,0;.0933,-2.8812,0;.7767,-3.0628,0;6.0136,-.7553,0;6.0105,-1.7553,0;6.512,-1.2568,0;2.5672,-1.7586,0;1.6446,3.0795,0;
Duplicates	ChEBI16184_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16184_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16184_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16184_p7.sdf