CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2688_p7 (765)

Formula C₁₉H₂₀NO₄

MW 326.37

InChIKey BXWVSGUITWLTOD-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 2

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 2.28

logP 2.9561

PSA 52.36

MR 93.5647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.61072

PM7_Total_Energy_ev -3963.19569

PM7_Electronic_Energy_ev -31074.44751

PM7_Dipole_Debye 9.18018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.382

PM7_LUMO_Energy_ev -3.69

PM7_COSMO_Area_square_ang 322.8

PM7_COSMO_Volue_cubic_ang 371.49

PM7_Electron_Affinity_ev 3.69

PM7_Ionization_Energy_ev 11.382

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -7.536

PM7_Electronigativity_ev 7.536

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 7.383163806552262

OPENEYE_Name (1~{S},11~{R},19~{S})-15-methoxy-19-methyl-5,7-dioxa-19-azoniapentacyclo[9.7.2.0^{2,10}.0^{4,8}.0^{12,17}]icosa-2,4(8),9,12,14,16-hexaen-14-ol

SMILES c1c2c(cc3c1OCO3)C4Cc5cc(c(cc5C2C[NH+]4C)O)OC

Canonical_SMILES COc1cc2C[C@@H]3[N@H+](C[C@H](c2cc1O)c1c3cc2c(c1)OCO2)C

InChI 1/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/p+1/fC19H20NO4/h20H/q+1

InChI_3D 1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/p+1/t14-,15+/m1/s1

AuxInfo 1/1/N:18,19,13,3,4,1,2,14,15,7,8,5,6,16,17,11,12,9,10,20,23,24,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s4;s3d11;s7;;;s5s8s14;s6s13;;;s14s17s18;s9s15;s10s15;s11;s12s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s23;s20;/rC:;1,-1.7321,0;-2.9734,-2.9577,0;-3.1229,-.9633,0;-.5,-.866,0;0,-1.7321,0;-2.1472,-2.3944,0;-2.2219,-1.3972,0;1,0,0;1.5,-.866,0;-3.9491,-1.5266,0;-3.8744,-2.5238,0;-1.3209,-2.9577,0;-1.8542,.2139,0;2.5827,.3364,0;-1.4888,-.717,0;-.3653,-2.6629,0;-.9122,1.9436,0;-5.6016,-2.6532,0;-1.2307,.9957,0;1.6691,.7431,0;2.4781,-.6581,0;-4.8501,-1.0927,0;-4.7006,-3.0871,0;-.25,.433,0;1.25,-2.1651,0;-2.936,-3.4563,0;-3.1602,-.4647,0;-1.0709,-3.3907,0;-1.6874,-3.2978,0;-2.2808,-.0468,0;-2.185,.5888,0;2.7372,.8119,0;3.0717,.2325,0;-1.3415,-1.1948,0;-.7054,-2.2964,0;-1.3862,2.1029,0;-.4382,1.7844,0;-.7529,2.4176,0;-5.3846,-2.2027,0;-5.8185,-3.1037,0;-6.0521,-2.4363,0;-4.8874,-.5941,0;-1.6698,1.2348,0;

Duplicates ChEBI2688_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2688_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2688_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2688_p7.sdf

Formula	C₁₉H₂₀NO₄
MW	326.37
InChIKey	BXWVSGUITWLTOD-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	2
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	2.28
logP	2.9561
PSA	52.36
MR	93.5647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.61072
PM7_Total_Energy_ev	-3963.19569
PM7_Electronic_Energy_ev	-31074.44751
PM7_Dipole_Debye	9.18018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.382
PM7_LUMO_Energy_ev	-3.69
PM7_COSMO_Area_square_ang	322.8
PM7_COSMO_Volue_cubic_ang	371.49
PM7_Electron_Affinity_ev	3.69
PM7_Ionization_Energy_ev	11.382
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-7.536
PM7_Electronigativity_ev	7.536
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	7.383163806552262
OPENEYE_Name	(1~{S},11~{R},19~{S})-15-methoxy-19-methyl-5,7-dioxa-19-azoniapentacyclo[9.7.2.0^{2,10}.0^{4,8}.0^{12,17}]icosa-2,4(8),9,12,14,16-hexaen-14-ol
SMILES	c1c2c(cc3c1OCO3)C4Cc5cc(c(cc5C2C[NH+]4C)O)OC
Canonical_SMILES	COc1cc2C[C@@H]3[N@H+](C[C@H](c2cc1O)c1c3cc2c(c1)OCO2)C
InChI	1/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/p+1/fC19H20NO4/h20H/q+1
InChI_3D	1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/p+1/t14-,15+/m1/s1
AuxInfo	1/1/N:18,19,13,3,4,1,2,14,15,7,8,5,6,16,17,11,12,9,10,20,23,24,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s4;s3d11;s7;;;s5s8s14;s6s13;;;s14s17s18;s9s15;s10s15;s11;s12s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s23;s20;/rC:;1,-1.7321,0;-2.9734,-2.9577,0;-3.1229,-.9633,0;-.5,-.866,0;0,-1.7321,0;-2.1472,-2.3944,0;-2.2219,-1.3972,0;1,0,0;1.5,-.866,0;-3.9491,-1.5266,0;-3.8744,-2.5238,0;-1.3209,-2.9577,0;-1.8542,.2139,0;2.5827,.3364,0;-1.4888,-.717,0;-.3653,-2.6629,0;-.9122,1.9436,0;-5.6016,-2.6532,0;-1.2307,.9957,0;1.6691,.7431,0;2.4781,-.6581,0;-4.8501,-1.0927,0;-4.7006,-3.0871,0;-.25,.433,0;1.25,-2.1651,0;-2.936,-3.4563,0;-3.1602,-.4647,0;-1.0709,-3.3907,0;-1.6874,-3.2978,0;-2.2808,-.0468,0;-2.185,.5888,0;2.7372,.8119,0;3.0717,.2325,0;-1.3415,-1.1948,0;-.7054,-2.2964,0;-1.3862,2.1029,0;-.4382,1.7844,0;-.7529,2.4176,0;-5.3846,-2.2027,0;-5.8185,-3.1037,0;-6.0521,-2.4363,0;-4.8874,-.5941,0;-1.6698,1.2348,0;
Duplicates	ChEBI2688_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2688_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2688_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2688_p7.sdf