CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17225_p7 (6232)

Formula C₁₉H₂₂NO₄

MW 328.39

InChIKey GVTRUVGBZQJVTF-LZRZXQFNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.0903

PSA 60.2

MR 94.6107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.86749

PM7_Total_Energy_ev -3989.72584

PM7_Electronic_Energy_ev -32588.7956

PM7_Dipole_Debye 12.42483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.588

PM7_LUMO_Energy_ev -4.146

PM7_COSMO_Area_square_ang 324.1

PM7_COSMO_Volue_cubic_ang 384.07

PM7_Electron_Affinity_ev 4.146

PM7_Ionization_Energy_ev 11.588

PM7_Energy_Gap_ev 7.442

PM7_Global_Hardness_ev 3.721

PM7_Global_Softness_ev 0.26874496103198064

PM7_Chemical_Potential_ev -7.867

PM7_Electronigativity_ev 7.867

PM7_Back_Donation_Energy_ev -0.93025

PM7_Electrophilicity_ev 8.316271029293201

OPENEYE_Name (1~{S},9~{R},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-one

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

Canonical_SMILES COC1=C[C@@]23CC[N@@H+]([C@@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C

InChI 1/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/fC19H22NO4/h20H/q+1

InChI_3D 1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,13,14,12,7,8,3,10,15,11,5,9,4,6,16,20,21,22,23,24/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;d8;d7;s7s9;s3;;s13;s10s12;s4s8s10s13;;;;s14s15s17;d11;s6;s5s18;s9s19;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s20;/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;4.5147,-.3846,0;3.4878,1.4053,0;5.033,.5095,0;2.0743,1.7953,0;2.0743,1.033,0;1.5521,1.931,0;2.9436,2.2895,0;2.9694,.5112,0;2.9798,4.3214,0;.5258,-2.6303,0;6.012,-1.2553,0;2.0743,2.8239,0;6.033,.5067,0;2.0672,-1.7609,0;.024,-1.7654,0;5.012,-1.2522,0;.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;3.2971,2.6431,0;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 ChEBI17225_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p7.sdf

Formula	C₁₉H₂₂NO₄
MW	328.39
InChIKey	GVTRUVGBZQJVTF-LZRZXQFNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.0903
PSA	60.2
MR	94.6107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.86749
PM7_Total_Energy_ev	-3989.72584
PM7_Electronic_Energy_ev	-32588.7956
PM7_Dipole_Debye	12.42483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.588
PM7_LUMO_Energy_ev	-4.146
PM7_COSMO_Area_square_ang	324.1
PM7_COSMO_Volue_cubic_ang	384.07
PM7_Electron_Affinity_ev	4.146
PM7_Ionization_Energy_ev	11.588
PM7_Energy_Gap_ev	7.442
PM7_Global_Hardness_ev	3.721
PM7_Global_Softness_ev	0.26874496103198064
PM7_Chemical_Potential_ev	-7.867
PM7_Electronigativity_ev	7.867
PM7_Back_Donation_Energy_ev	-0.93025
PM7_Electrophilicity_ev	8.316271029293201
OPENEYE_Name	(1~{S},9~{R},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-one
SMILES	c1cc(c(c2c1CC3C4=CC(=O)C(=CC24CC[NH+]3C)OC)O)OC
Canonical_SMILES	COC1=C[C@@]23CC[N@@H+]([C@@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C
InChI	1/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/fC19H22NO4/h20H/q+1
InChI_3D	1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,13,14,12,7,8,3,10,15,11,5,9,4,6,16,20,21,22,23,24/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;;d8;d7;s7s9;s3;;s13;s10s12;s4s8s10s13;;;;s14s15s17;d11;s6;s5s18;s9s19;s1;s2;s7;s8;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s20;/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;4.5147,-.3846,0;3.4878,1.4053,0;5.033,.5095,0;2.0743,1.7953,0;2.0743,1.033,0;1.5521,1.931,0;2.9436,2.2895,0;2.9694,.5112,0;2.9798,4.3214,0;.5258,-2.6303,0;6.012,-1.2553,0;2.0743,2.8239,0;6.033,.5067,0;2.0672,-1.7609,0;.024,-1.7654,0;5.012,-1.2522,0;.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;3.2971,2.6431,0;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	ChEBI17225_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17225_p7.sdf