CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5724_p7 (2459)

Formula C₁₇H₁₈NO₅

MW 316.33

InChIKey DGQPIOQRPAGNGB-IPSVHQSKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.195

PSA 69.43

MR 84.519

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.06096

PM7_Total_Energy_ev -3985.72338

PM7_Electronic_Energy_ev -30644.16443

PM7_Dipole_Debye 12.35594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.908

PM7_LUMO_Energy_ev -3.907

PM7_COSMO_Area_square_ang 299.8

PM7_COSMO_Volue_cubic_ang 352.87

PM7_Electron_Affinity_ev 3.907

PM7_Ionization_Energy_ev 11.908

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -7.9075

PM7_Electronigativity_ev 7.9075

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 7.815092644669416

OPENEYE_Name (2~{S},3~{S},4~{S},9~{S},10~{S})-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.0^{2,10}.0^{3,7}.0^{15,19}]icosa-1(20),7,13,15(19)-tetraen-12-one

SMILES c1c2c(cc3c1OCO3)C4C5C(=CC(C4OC2=O)O)CC[NH+]5C

Canonical_SMILES C[N@H+]1CCC2=C[C@@H]([C@@H]3[C@H]([C@H]12)c1cc2OCOc2cc1C(=O)O3)O

InChI 1/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/p+1/fC17H18NO5/h18H/q+1

InChI_3D 1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/p+1/t11-,14-,15+,16+/m0/s1

AuxInfo 1/1/N:17,10,11,7,2,1,12,9,4,3,14,6,5,13,15,16,8,18,23,19,21,20,22/F:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7;s9;s10;;s4;s7;s9s13;s13s14;;s11s15s17;d8;s5s12;s6s12;s8s16;s14;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s23;s18;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-1.5,-.866,0;-.5,-4.3301,0;.1691,-5.0733,0;1.0827,-4.6665,0;2.5827,.3364,0;-.5,-2.5981,0;-2,-3.4641,0;0,-3.4641,0;-1.5,-2.5981,0;2.7281,-3.672,0;.9781,-3.672,0;-2,0,0;1.6691,.7431,0;2.4781,-.6581,0;-2,-1.7321,0;-2.766,-4.1069,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;.4191,-5.5063,0;-.2354,-5.3672,0;1.5717,-4.5626,0;1.2372,-5.1421,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-2.1651,0;-2.383,-3.1427,0;-.5,-3.4641,0;-1.25,-3.0311,0;2.7281,-4.172,0;2.7281,-3.172,0;3.2281,-3.672,0;-3.2359,-3.9359,0;1.0304,-3.1748,0;

Duplicates ChEBI5724_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5724_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5724_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5724_p7.sdf

Formula	C₁₇H₁₈NO₅
MW	316.33
InChIKey	DGQPIOQRPAGNGB-IPSVHQSKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.195
PSA	69.43
MR	84.519
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.06096
PM7_Total_Energy_ev	-3985.72338
PM7_Electronic_Energy_ev	-30644.16443
PM7_Dipole_Debye	12.35594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.908
PM7_LUMO_Energy_ev	-3.907
PM7_COSMO_Area_square_ang	299.8
PM7_COSMO_Volue_cubic_ang	352.87
PM7_Electron_Affinity_ev	3.907
PM7_Ionization_Energy_ev	11.908
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-7.9075
PM7_Electronigativity_ev	7.9075
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	7.815092644669416
OPENEYE_Name	(2~{S},3~{S},4~{S},9~{S},10~{S})-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.0^{2,10}.0^{3,7}.0^{15,19}]icosa-1(20),7,13,15(19)-tetraen-12-one
SMILES	c1c2c(cc3c1OCO3)C4C5C(=CC(C4OC2=O)O)CC[NH+]5C
Canonical_SMILES	C[N@H+]1CCC2=C[C@@H]([C@@H]3[C@H]([C@H]12)c1cc2OCOc2cc1C(=O)O3)O
InChI	1/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/p+1/fC17H18NO5/h18H/q+1
InChI_3D	1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/p+1/t11-,14-,15+,16+/m0/s1
AuxInfo	1/1/N:17,10,11,7,2,1,12,9,4,3,14,6,5,13,15,16,8,18,23,19,21,20,22/F:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7;s9;s10;;s4;s7;s9s13;s13s14;;s11s15s17;d8;s5s12;s6s12;s8s16;s14;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s23;s18;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-1.5,-.866,0;-.5,-4.3301,0;.1691,-5.0733,0;1.0827,-4.6665,0;2.5827,.3364,0;-.5,-2.5981,0;-2,-3.4641,0;0,-3.4641,0;-1.5,-2.5981,0;2.7281,-3.672,0;.9781,-3.672,0;-2,0,0;1.6691,.7431,0;2.4781,-.6581,0;-2,-1.7321,0;-2.766,-4.1069,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;.4191,-5.5063,0;-.2354,-5.3672,0;1.5717,-4.5626,0;1.2372,-5.1421,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-2.1651,0;-2.383,-3.1427,0;-.5,-3.4641,0;-1.25,-3.0311,0;2.7281,-4.172,0;2.7281,-3.172,0;3.2281,-3.672,0;-3.2359,-3.9359,0;1.0304,-3.1748,0;
Duplicates	ChEBI5724_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5724_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5724_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5724_p7.sdf