CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31052_s0_p7 (9091)

Formula C₁₆H₁₈NO₄

MW 288.32

InChIKey KWAOMPWGIIXDPH-VPIBRHNBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.6847

PSA 63.36

MR 79.2503

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.62036

PM7_Total_Energy_ev -3567.38429

PM7_Electronic_Energy_ev -27009.69979

PM7_Dipole_Debye 6.4916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.818

PM7_LUMO_Energy_ev -3.691

PM7_COSMO_Area_square_ang 275.49

PM7_COSMO_Volue_cubic_ang 325.84

PM7_Electron_Affinity_ev 3.691

PM7_Ionization_Energy_ev 11.818

PM7_Energy_Gap_ev 8.127

PM7_Global_Hardness_ev 4.0635

PM7_Global_Softness_ev 0.2460932693490833

PM7_Chemical_Potential_ev -7.7545

PM7_Electronigativity_ev 7.7545

PM7_Back_Donation_Energy_ev -1.015875

PM7_Electrophilicity_ev 7.399073489602559

OPENEYE_Name (1~{R},12~{R},13~{S},15~{S},18~{R})-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,16-tetraene-15,18-diol

SMILES c1c2c(cc3c1OCO3)C45C=CC(CC4[NH+](C2)CC5O)O

Canonical_SMILES O[C@@H]1C=C[C@@]23[C@H](C1)[N@@H+](C[C@@H]2O)Cc1c3cc2OCOc2c1

InChI 1/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/p+1/fC16H18NO4/h17H/q+1

InChI_3D 1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/p+1/t10-,14+,15+,16-/m1/s1

AuxInfo 1/1/N:7,8,1,10,2,9,11,12,3,13,4,5,6,14,15,16,17,20,21,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;;s7s10;s10;s11;s4s8s14s15;s9s11s14;s5s12;s6s12;s13;s15;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s21;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-.866,0;-1.5,-2.5981,0;-3.0827,-2.9345,0;-.5,-2.5981,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-3.1445,-.2675,0;-3.3917,-3.8855,0;-.25,.433,0;1.25,-2.1651,0;-.25,-.433,0;.5,-1.7321,0;-1.9698,-.695,0;-1.4132,-.3736,0;-2.383,-2.0534,0;-2.383,-1.4107,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.4132,-.3736,0;-1.75,-3.0311,0;-3.5717,-2.8305,0;-3.2313,.2249,0;-3.0571,-4.2571,0;-2.2939,-1.3275,0;

Duplicates ChEBI31052_s0_p7;ChEBI31667_p7;ChEBI68307_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p7.sdf

Formula	C₁₆H₁₈NO₄
MW	288.32
InChIKey	KWAOMPWGIIXDPH-VPIBRHNBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.6847
PSA	63.36
MR	79.2503
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.62036
PM7_Total_Energy_ev	-3567.38429
PM7_Electronic_Energy_ev	-27009.69979
PM7_Dipole_Debye	6.4916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.818
PM7_LUMO_Energy_ev	-3.691
PM7_COSMO_Area_square_ang	275.49
PM7_COSMO_Volue_cubic_ang	325.84
PM7_Electron_Affinity_ev	3.691
PM7_Ionization_Energy_ev	11.818
PM7_Energy_Gap_ev	8.127
PM7_Global_Hardness_ev	4.0635
PM7_Global_Softness_ev	0.2460932693490833
PM7_Chemical_Potential_ev	-7.7545
PM7_Electronigativity_ev	7.7545
PM7_Back_Donation_Energy_ev	-1.015875
PM7_Electrophilicity_ev	7.399073489602559
OPENEYE_Name	(1~{R},12~{R},13~{S},15~{S},18~{R})-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,16-tetraene-15,18-diol
SMILES	c1c2c(cc3c1OCO3)C45C=CC(CC4[NH+](C2)CC5O)O
Canonical_SMILES	O[C@@H]1C=C[C@@]23[C@H](C1)[N@@H+](C[C@@H]2O)Cc1c3cc2OCOc2c1
InChI	1/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/p+1/fC16H18NO4/h17H/q+1
InChI_3D	1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/p+1/t10-,14+,15+,16-/m1/s1
AuxInfo	1/1/N:7,8,1,10,2,9,11,12,3,13,4,5,6,14,15,16,17,20,21,18,19/F:m/rA:39cCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;;s7s10;s10;s11;s4s8s14s15;s9s11s14;s5s12;s6s12;s13;s15;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s21;s17;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-2,-1.7321,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-.866,0;-1.5,-2.5981,0;-3.0827,-2.9345,0;-.5,-2.5981,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-3.1445,-.2675,0;-3.3917,-3.8855,0;-.25,.433,0;1.25,-2.1651,0;-.25,-.433,0;.5,-1.7321,0;-1.9698,-.695,0;-1.4132,-.3736,0;-2.383,-2.0534,0;-2.383,-1.4107,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;-1.4132,-.3736,0;-1.75,-3.0311,0;-3.5717,-2.8305,0;-3.2313,.2249,0;-3.0571,-4.2571,0;-2.2939,-1.3275,0;
Duplicates	ChEBI31052_s0_p7;ChEBI31667_p7;ChEBI68307_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p7.sdf