CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31052_s0_p0 (9090)

Formula C₁₆H₁₇NO₄

MW 287.31

InChIKey KWAOMPWGIIXDPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.4705

PSA 62.16

MR 78.2876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.79145

PM7_Total_Energy_ev -3560.24421

PM7_Electronic_Energy_ev -26559.57527

PM7_Dipole_Debye 1.46332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev 0.054

PM7_COSMO_Area_square_ang 274.01

PM7_COSMO_Volue_cubic_ang 321.43

PM7_Electron_Affinity_ev -0.054

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.279

PM7_Electronigativity_ev 4.279

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.1128364874221095

OPENEYE_Name (1~{R},12~{R},13~{S},15~{S},18~{R})-5,7-dioxa-12-azapentacyclo[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(CC4N(C2)CC5O)O

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

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/t10-,14+,15+,16-/m1/s1

AuxInfo 1/0/N:7,8,1,10,2,9,11,12,3,13,4,5,6,14,15,16,17,20,21,18,19/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI31052_s0_p0;ChEBI31667_p0;ChEBI68307_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p0.sdf

Formula	C₁₆H₁₇NO₄
MW	287.31
InChIKey	KWAOMPWGIIXDPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.4705
PSA	62.16
MR	78.2876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.79145
PM7_Total_Energy_ev	-3560.24421
PM7_Electronic_Energy_ev	-26559.57527
PM7_Dipole_Debye	1.46332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	0.054
PM7_COSMO_Area_square_ang	274.01
PM7_COSMO_Volue_cubic_ang	321.43
PM7_Electron_Affinity_ev	-0.054
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.279
PM7_Electronigativity_ev	4.279
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.1128364874221095
OPENEYE_Name	(1~{R},12~{R},13~{S},15~{S},18~{R})-5,7-dioxa-12-azapentacyclo[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(CC4N(C2)CC5O)O
Canonical_SMILES	O[C@@H]1C=C[C@@]23[C@H](C1)N(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
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/t10-,14+,15+,16-/m1/s1
AuxInfo	1/0/N:7,8,1,10,2,9,11,12,3,13,4,5,6,14,15,16,17,20,21,18,19/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI31052_s0_p0;ChEBI31667_p0;ChEBI68307_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31052_s0_p0.sdf