CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2708_p7 (783)

Formula C₂₁H₂₆NO₅

MW 372.44

InChIKey ABMMKLCVJJTPJD-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 4

Unbranched_Chain 2

Chiral_Centers 2

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 2.16

logP 2.489

PSA 69.43

MR 105.91

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.38394

PM7_Total_Energy_ev -4584.03283

PM7_Electronic_Energy_ev -40540.90129

PM7_Dipole_Debye 14.81687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.202

PM7_LUMO_Energy_ev -4.148

PM7_COSMO_Area_square_ang 359.94

PM7_COSMO_Volue_cubic_ang 440.05

PM7_Electron_Affinity_ev 4.148

PM7_Ionization_Energy_ev 11.202

PM7_Energy_Gap_ev 7.054

PM7_Global_Hardness_ev 3.527

PM7_Global_Softness_ev 0.28352707683583783

PM7_Chemical_Potential_ev -7.675

PM7_Electronigativity_ev 7.675

PM7_Back_Donation_Energy_ev -0.88175

PM7_Electrophilicity_ev 8.350669832719024

OPENEYE_Name (1~{R},10~{S},18~{S})-4-hydroxy-3,5,14-trimethoxy-18-methyl-18-azoniatetracyclo[8.5.3.0^{1,11}.0^{2,7}]octadeca-2,4,6,11,14-pentaen-13-one

SMILES c1c2c(c(c(c1OC)O)OC)C34C=C(C(=O)C=C3C(CC2)[NH+](CC4)C)OC

Canonical_SMILES COC1=C[C@]23CC[N@@H+]([C@H](C2=CC1=O)CCc1c3c(OC)c(c(c1)OC)O)C

InChI 1/C21H25NO5/c1-22-8-7-21-11-17(26-3)15(23)10-13(21)14(22)6-5-12-9-16(25-2)19(24)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/p+1/fC21H26NO5/h22H/q+1

InChI_3D 1S/C21H25NO5/c1-22-8-7-21-11-17(26-3)15(23)10-13(21)14(22)6-5-12-9-16(25-2)19(24)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/p+1/t14-,21+/m0/s1

AuxInfo 1/1/N:18,19,21,20,12,13,14,15,1,7,8,2,10,16,11,4,9,3,6,5,17,22,23,24,25,27,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;;d8;d7;s7s9;s2;s12;;s14;s10s13;s3s8s10s14;;;;;s15s16s18;d11;s6;s4s19;s5s20;s9s21;s1;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s22;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1,-1.7321,0;1.5,-.866,0;-2.054,-2.2775,0;-.1428,-1.688,0;-.8759,-1.0078,0;-1.3209,-2.9577,0;-1.8314,-1.3026,0;-1.4888,-.717,0;-2.2219,-1.3972,0;-2.2966,-4.3888,0;-3.1229,-3.8254,0;-2.1472,-2.3944,0;-.3653,-2.6629,0;-4.7894,-3.0025,0;2.875,1.5155,0;2.5,-2.5981,0;-1.2195,1.3785,0;-3.0481,-2.8282,0;-2.5645,-.6224,0;2.5,-.866,0;1.875,1.5155,0;1.5,-2.5981,0;-.4865,.6983,0;-.25,.433,0;-2.5318,-2.4249,0;.335,-1.5406,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-2.0047,-4.7947,0;-2.6457,-4.7467,0;-3.3285,-4.2812,0;-3.6074,-3.7021,0;-1.7141,-2.1444,0;-4.7396,-3.5,0;-4.8392,-2.505,0;-5.2869,-3.0523,0;2.875,1.0155,0;2.875,2.0155,0;3.375,1.5155,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-1.5596,1.0119,0;-.8794,1.745,0;-1.586,1.7186,0;2.75,-.433,0;-3.1835,-2.3469,0;

Duplicates ChEBI2708_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2708_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2708_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2708_p7.sdf

Formula	C₂₁H₂₆NO₅
MW	372.44
InChIKey	ABMMKLCVJJTPJD-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	4
Unbranched_Chain	2
Chiral_Centers	2
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	2.16
logP	2.489
PSA	69.43
MR	105.91
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.38394
PM7_Total_Energy_ev	-4584.03283
PM7_Electronic_Energy_ev	-40540.90129
PM7_Dipole_Debye	14.81687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.202
PM7_LUMO_Energy_ev	-4.148
PM7_COSMO_Area_square_ang	359.94
PM7_COSMO_Volue_cubic_ang	440.05
PM7_Electron_Affinity_ev	4.148
PM7_Ionization_Energy_ev	11.202
PM7_Energy_Gap_ev	7.054
PM7_Global_Hardness_ev	3.527
PM7_Global_Softness_ev	0.28352707683583783
PM7_Chemical_Potential_ev	-7.675
PM7_Electronigativity_ev	7.675
PM7_Back_Donation_Energy_ev	-0.88175
PM7_Electrophilicity_ev	8.350669832719024
OPENEYE_Name	(1~{R},10~{S},18~{S})-4-hydroxy-3,5,14-trimethoxy-18-methyl-18-azoniatetracyclo[8.5.3.0^{1,11}.0^{2,7}]octadeca-2,4,6,11,14-pentaen-13-one
SMILES	c1c2c(c(c(c1OC)O)OC)C34C=C(C(=O)C=C3C(CC2)[NH+](CC4)C)OC
Canonical_SMILES	COC1=C[C@]23CC[N@@H+]([C@H](C2=CC1=O)CCc1c3c(OC)c(c(c1)OC)O)C
InChI	1/C21H25NO5/c1-22-8-7-21-11-17(26-3)15(23)10-13(21)14(22)6-5-12-9-16(25-2)19(24)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/p+1/fC21H26NO5/h22H/q+1
InChI_3D	1S/C21H25NO5/c1-22-8-7-21-11-17(26-3)15(23)10-13(21)14(22)6-5-12-9-16(25-2)19(24)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/p+1/t14-,21+/m0/s1
AuxInfo	1/1/N:18,19,21,20,12,13,14,15,1,7,8,2,10,16,11,4,9,3,6,5,17,22,23,24,25,27,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;;d8;d7;s7s9;s2;s12;;s14;s10s13;s3s8s10s14;;;;;s15s16s18;d11;s6;s4s19;s5s20;s9s21;s1;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;s22;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1,-1.7321,0;1.5,-.866,0;-2.054,-2.2775,0;-.1428,-1.688,0;-.8759,-1.0078,0;-1.3209,-2.9577,0;-1.8314,-1.3026,0;-1.4888,-.717,0;-2.2219,-1.3972,0;-2.2966,-4.3888,0;-3.1229,-3.8254,0;-2.1472,-2.3944,0;-.3653,-2.6629,0;-4.7894,-3.0025,0;2.875,1.5155,0;2.5,-2.5981,0;-1.2195,1.3785,0;-3.0481,-2.8282,0;-2.5645,-.6224,0;2.5,-.866,0;1.875,1.5155,0;1.5,-2.5981,0;-.4865,.6983,0;-.25,.433,0;-2.5318,-2.4249,0;.335,-1.5406,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-2.0047,-4.7947,0;-2.6457,-4.7467,0;-3.3285,-4.2812,0;-3.6074,-3.7021,0;-1.7141,-2.1444,0;-4.7396,-3.5,0;-4.8392,-2.505,0;-5.2869,-3.0523,0;2.875,1.0155,0;2.875,2.0155,0;3.375,1.5155,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-1.5596,1.0119,0;-.8794,1.745,0;-1.586,1.7186,0;2.75,-.433,0;-3.1835,-2.3469,0;
Duplicates	ChEBI2708_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2708_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2708_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2708_p7.sdf