CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178226_p7 (94363)

Formula C₁₉H₂₀NO₄

MW 326.37

InChIKey ZMNSHBTYBQNBPV-QYVGHCMLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.0337

PSA 52.36

MR 94.5137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.4881

PM7_Total_Energy_ev -3963.37038

PM7_Electronic_Energy_ev -31045.61533

PM7_Dipole_Debye 14.34706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.046

PM7_LUMO_Energy_ev -3.738

PM7_COSMO_Area_square_ang 322.8

PM7_COSMO_Volue_cubic_ang 368.97

PM7_Electron_Affinity_ev 3.738

PM7_Ionization_Energy_ev 11.046

PM7_Energy_Gap_ev 7.308

PM7_Global_Hardness_ev 3.654

PM7_Global_Softness_ev 0.27367268746579093

PM7_Chemical_Potential_ev -7.392

PM7_Electronigativity_ev 7.392

PM7_Back_Donation_Energy_ev -0.9135

PM7_Electrophilicity_ev 7.476965517241379

OPENEYE_Name (12~{S},13~{S})-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.0^{2,10}.0^{4,8}.0^{16,20}]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol

SMILES c1c-2c(cc3c1OCO3)CC4c5c2c(c(cc5CC[NH+]4C)OC)O

Canonical_SMILES COc1cc2CC[N@@H+]([C@@H]3c2c(c1O)c1cc2OCOc2cc1C3)C

InChI 1/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/p+1/fC19H20NO4/h20H/q+1

InChI_3D 1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:18,19,14,15,13,3,2,1,16,7,6,4,17,10,9,11,8,5,12,20,23,24,22,21/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;;s8s13;;;s15s17s18;s9s16;s10s16;s12;s11s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s23;s20;/rC:;1,-1.7321,0;-3.5,-.866,0;-.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;-3,-1.7321,0;-2,-1.7321,0;1,0,0;1.5,-.866,0;-3,0,0;-2,0,0;-.5,-2.5981,0;-3.5,-2.5981,0;-3,-3.4641,0;2.5827,.3364,0;-1.5,-2.5981,0;-2.3039,-5.1875,0;-3,1.7321,0;-2,-3.4641,0;1.6691,.7431,0;2.4781,-.6581,0;-1.125,1.5155,0;-3.5,.866,0;-.25,.433,0;1.25,-2.1651,0;-4,-.866,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;2.7372,.8119,0;3.0717,.2325,0;-2,-2.5981,0;-1.8115,-5.2743,0;-2.7963,-5.1007,0;-2.3907,-5.6799,0;-3.433,1.9821,0;-2.567,1.4821,0;-2.75,2.1651,0;-1.375,1.9486,0;-1.5302,-3.6351,0;

Duplicates ChEBI178226_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p7.sdf

Formula	C₁₉H₂₀NO₄
MW	326.37
InChIKey	ZMNSHBTYBQNBPV-QYVGHCMLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.0337
PSA	52.36
MR	94.5137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.4881
PM7_Total_Energy_ev	-3963.37038
PM7_Electronic_Energy_ev	-31045.61533
PM7_Dipole_Debye	14.34706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.046
PM7_LUMO_Energy_ev	-3.738
PM7_COSMO_Area_square_ang	322.8
PM7_COSMO_Volue_cubic_ang	368.97
PM7_Electron_Affinity_ev	3.738
PM7_Ionization_Energy_ev	11.046
PM7_Energy_Gap_ev	7.308
PM7_Global_Hardness_ev	3.654
PM7_Global_Softness_ev	0.27367268746579093
PM7_Chemical_Potential_ev	-7.392
PM7_Electronigativity_ev	7.392
PM7_Back_Donation_Energy_ev	-0.9135
PM7_Electrophilicity_ev	7.476965517241379
OPENEYE_Name	(12~{S},13~{S})-18-methoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.0^{2,10}.0^{4,8}.0^{16,20}]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol
SMILES	c1c-2c(cc3c1OCO3)CC4c5c2c(c(cc5CC[NH+]4C)OC)O
Canonical_SMILES	COc1cc2CC[N@@H+]([C@@H]3c2c(c1O)c1cc2OCOc2cc1C3)C
InChI	1/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/p+1/fC19H20NO4/h20H/q+1
InChI_3D	1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:18,19,14,15,13,3,2,1,16,7,6,4,17,10,9,11,8,5,12,20,23,24,22,21/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d3;d5s7;s1;s2d9;s3;s5d11;s6;s7;s14;;s8s13;;;s15s17s18;s9s16;s10s16;s12;s11s19;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s23;s20;/rC:;1,-1.7321,0;-3.5,-.866,0;-.5,-.866,0;-1.5,-.866,0;0,-1.7321,0;-3,-1.7321,0;-2,-1.7321,0;1,0,0;1.5,-.866,0;-3,0,0;-2,0,0;-.5,-2.5981,0;-3.5,-2.5981,0;-3,-3.4641,0;2.5827,.3364,0;-1.5,-2.5981,0;-2.3039,-5.1875,0;-3,1.7321,0;-2,-3.4641,0;1.6691,.7431,0;2.4781,-.6581,0;-1.125,1.5155,0;-3.5,.866,0;-.25,.433,0;1.25,-2.1651,0;-4,-.866,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;2.7372,.8119,0;3.0717,.2325,0;-2,-2.5981,0;-1.8115,-5.2743,0;-2.7963,-5.1007,0;-2.3907,-5.6799,0;-3.433,1.9821,0;-2.567,1.4821,0;-2.75,2.1651,0;-1.375,1.9486,0;-1.5302,-3.6351,0;
Duplicates	ChEBI178226_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178226_p7.sdf