CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2444_p7 (605)

Formula C₁₈H₁₈NO₄

MW 312.34

InChIKey VYJUHRAQPIBWNV-UKFJULMZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.0824

PSA 64.53

MR 89.6124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.76591

PM7_Total_Energy_ev -3813.61541

PM7_Electronic_Energy_ev -28888.91542

PM7_Dipole_Debye 14.28882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.086

PM7_LUMO_Energy_ev -3.725

PM7_COSMO_Area_square_ang 306.6

PM7_COSMO_Volue_cubic_ang 345.93

PM7_Electron_Affinity_ev 3.725

PM7_Ionization_Energy_ev 11.086

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -7.4055

PM7_Electronigativity_ev 7.4055

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 7.450269019155006

OPENEYE_Name (12~{S})-17-methoxy-3,5-dioxa-11-azoniapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol

SMILES c1c-2c(cc(c1OC)O)CC3c4c2c5c(cc4CC[NH2+]3)OCO5

Canonical_SMILES COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2cc3CC[NH2+]1

InChI 1/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/p+1/fC18H18NO4/h19H/q+1

InChI_3D 1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:18,13,15,14,3,2,1,16,6,7,4,17,12,11,9,8,5,10,19,22,23,20,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2;d3s4;d5s6;s2;s5d9;s1;s3d11;s6;s7;s13;;s8s14;;s15s17;s9s16;s10s16;s12;s11s18;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s22;s19;/rC:;-3.5,-.866,0;1,-1.732,0;-.5,-.866,0;-1.5,-.866,0;-3,-1.7321,0;0,-1.732,0;-2,-1.7321,0;-3,0,0;-2,0,0;1,0,0;1.5,-.866,0;-3.5,-2.5981,0;-.5,-2.5981,0;-3,-3.4641,0;-2.5,1.5388,0;-1.5,-2.5981,0;1,1.7321,0;-2,-3.4641,0;-3.309,.9511,0;-1.691,.9511,0;2.5,-.866,0;1.5,.866,0;-.25,.433,0;-4,-.866,0;1.25,-2.1651,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;-2.8346,1.9104,0;-2.1654,1.9104,0;-2,-2.5981,0;.567,1.4821,0;.75,2.1651,0;1.433,1.9821,0;-1.5302,-3.6351,0;2.75,-.433,0;-2.0868,-3.9565,0;

Duplicates ChEBI2444_p7;ChEBI70638_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2444_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2444_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2444_p7.sdf

Formula	C₁₈H₁₈NO₄
MW	312.34
InChIKey	VYJUHRAQPIBWNV-UKFJULMZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.0824
PSA	64.53
MR	89.6124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.76591
PM7_Total_Energy_ev	-3813.61541
PM7_Electronic_Energy_ev	-28888.91542
PM7_Dipole_Debye	14.28882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.086
PM7_LUMO_Energy_ev	-3.725
PM7_COSMO_Area_square_ang	306.6
PM7_COSMO_Volue_cubic_ang	345.93
PM7_Electron_Affinity_ev	3.725
PM7_Ionization_Energy_ev	11.086
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-7.4055
PM7_Electronigativity_ev	7.4055
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	7.450269019155006
OPENEYE_Name	(12~{S})-17-methoxy-3,5-dioxa-11-azoniapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
SMILES	c1c-2c(cc(c1OC)O)CC3c4c2c5c(cc4CC[NH2+]3)OCO5
Canonical_SMILES	COc1cc2c(cc1O)C[C@H]1c3c2c2OCOc2cc3CC[NH2+]1
InChI	1/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/p+1/fC18H18NO4/h19H/q+1
InChI_3D	1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:18,13,15,14,3,2,1,16,6,7,4,17,12,11,9,8,5,10,19,22,23,20,21/F:m/rA:41cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2;d3s4;d5s6;s2;s5d9;s1;s3d11;s6;s7;s13;;s8s14;;s15s17;s9s16;s10s16;s12;s11s18;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s22;s19;/rC:;-3.5,-.866,0;1,-1.732,0;-.5,-.866,0;-1.5,-.866,0;-3,-1.7321,0;0,-1.732,0;-2,-1.7321,0;-3,0,0;-2,0,0;1,0,0;1.5,-.866,0;-3.5,-2.5981,0;-.5,-2.5981,0;-3,-3.4641,0;-2.5,1.5388,0;-1.5,-2.5981,0;1,1.7321,0;-2,-3.4641,0;-3.309,.9511,0;-1.691,.9511,0;2.5,-.866,0;1.5,.866,0;-.25,.433,0;-4,-.866,0;1.25,-2.1651,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;-2.8346,1.9104,0;-2.1654,1.9104,0;-2,-2.5981,0;.567,1.4821,0;.75,2.1651,0;1.433,1.9821,0;-1.5302,-3.6351,0;2.75,-.433,0;-2.0868,-3.9565,0;
Duplicates	ChEBI2444_p7;ChEBI70638_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2444_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2444_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2444_p7.sdf