CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31437_p7 (9426)

Formula C₁₆H₁₈NO₃

MW 272.32

InChIKey RPAORVSEYNOMBR-OKJWYHEJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.7139

PSA 43.13

MR 78.0885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.66406

PM7_Total_Energy_ev -3272.48696

PM7_Electronic_Energy_ev -24322.914

PM7_Dipole_Debye 8.10172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.794

PM7_LUMO_Energy_ev -3.554

PM7_COSMO_Area_square_ang 270.19

PM7_COSMO_Volue_cubic_ang 311.62

PM7_Electron_Affinity_ev 3.554

PM7_Ionization_Energy_ev 11.794

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -7.674

PM7_Electronigativity_ev 7.674

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 7.146878155339806

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

SMILES c1c2c(cc3c1OCO3)C45C=CC(CC4[NH+](C2)CC5)O

Canonical_SMILES O[C@H]1C=C[C@@]23[C@@H](C1)[N@@H+](CC2)Cc1c3cc2OCOc2c1

InChI 1/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/fC16H18NO3/h17H/q+1

InChI_3D 1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m0/s1

AuxInfo 1/1/N:7,8,10,12,1,11,2,9,13,3,14,4,5,6,15,16,17,20,18,19/F:m/rA:38cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;s10;;s7s11;s11;s4s8s10s15;s9s12s15;s5s13;s6s13;s14;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s20;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;-3.0827,-2.9345,0;-2,-1.7321,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-.866,0;-1.5,-2.5981,0;-.5,-2.5981,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-3.1445,-.2675,0;-.25,.433,0;1.25,-2.1651,0;-.25,-.433,0;.5,-1.7321,0;-1.9698,-.695,0;-1.4132,-.3736,0;-3.2372,-3.41,0;-3.5717,-2.8305,0;-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;-3.2313,.2249,0;-2.2939,-1.3275,0;

Duplicates ChEBI31437_p7;ChEBI68310_m1_p7;ChEBI68311_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31437_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31437_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31437_p7.sdf

Formula	C₁₆H₁₈NO₃
MW	272.32
InChIKey	RPAORVSEYNOMBR-OKJWYHEJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.7139
PSA	43.13
MR	78.0885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.66406
PM7_Total_Energy_ev	-3272.48696
PM7_Electronic_Energy_ev	-24322.914
PM7_Dipole_Debye	8.10172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.794
PM7_LUMO_Energy_ev	-3.554
PM7_COSMO_Area_square_ang	270.19
PM7_COSMO_Volue_cubic_ang	311.62
PM7_Electron_Affinity_ev	3.554
PM7_Ionization_Energy_ev	11.794
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-7.674
PM7_Electronigativity_ev	7.674
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	7.146878155339806
OPENEYE_Name	(1~{S},12~{S},13~{R},15~{R})-5,7-dioxa-12-azoniapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9,16-tetraen-15-ol
SMILES	c1c2c(cc3c1OCO3)C45C=CC(CC4[NH+](C2)CC5)O
Canonical_SMILES	O[C@H]1C=C[C@@]23[C@@H](C1)[N@@H+](CC2)Cc1c3cc2OCOc2c1
InChI	1/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/fC16H18NO3/h17H/q+1
InChI_3D	1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m0/s1
AuxInfo	1/1/N:7,8,10,12,1,11,2,9,13,3,14,4,5,6,15,16,17,20,18,19/F:m/rA:38cCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;s10;;s7s11;s11;s4s8s10s15;s9s12s15;s5s13;s6s13;s14;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s20;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;-3.0827,-2.9345,0;-2,-1.7321,0;-2.9781,-1.94,0;2.5827,.3364,0;-1.5,-.866,0;-1.5,-2.5981,0;-.5,-2.5981,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;-3.1445,-.2675,0;-.25,.433,0;1.25,-2.1651,0;-.25,-.433,0;.5,-1.7321,0;-1.9698,-.695,0;-1.4132,-.3736,0;-3.2372,-3.41,0;-3.5717,-2.8305,0;-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;-3.2313,.2249,0;-2.2939,-1.3275,0;
Duplicates	ChEBI31437_p7;ChEBI68310_m1_p7;ChEBI68311_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31437_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31437_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31437_p7.sdf