CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32310_s0_p0 (10234)

Formula C₁₆H₁₉NO₄

MW 289.33

InChIKey VJILFEGOWCJNIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

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 0.41

logP 0.7664

PSA 62.16

MR 78.8786

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.77536

PM7_Total_Energy_ev -3587.85089

PM7_Electronic_Energy_ev -26759.09626

PM7_Dipole_Debye 4.91326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev 0.161

PM7_COSMO_Area_square_ang 282.34

PM7_COSMO_Volue_cubic_ang 326.5

PM7_Electron_Affinity_ev -0.161

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 8.642

PM7_Global_Hardness_ev 4.321

PM7_Global_Softness_ev 0.23142791020597084

PM7_Chemical_Potential_ev -4.16

PM7_Electronigativity_ev 4.16

PM7_Back_Donation_Energy_ev -1.08025

PM7_Electrophilicity_ev 2.0024994214302243

OPENEYE_Name (1~{R},12~{S},15~{S},17~{R},18~{S},19~{S})-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9-triene-17,18-diol

SMILES c1c2c(cc3c1OCO3)C4C5C(CCN5C2)CC(C4O)O

Canonical_SMILES O[C@@H]1C[C@@H]2CCN3[C@@H]2[C@H]([C@@H]1O)c1cc2OCOc2cc1C3

InChI 1/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2

InChI_3D 1S/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/t8-,11+,14+,15-,16+/m0/s1

AuxInfo 1/0/N:8,10,9,1,2,7,11,13,3,4,15,5,6,12,14,16,17,20,21,18,19/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s8;;s4;s8s9;s12s13;s9;s12s15;s7s10s14;s5s11;s6s11;s15;s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-.866,0;-3.0827,-2.9345,0;-1.8601,-4.2923,0;-2.9781,-1.94,0;2.5827,.3364,0;-.5,-2.5981,0;-2.1691,-3.3412,0;-1.5,-2.5981,0;-.882,-4.5002,0;-.2128,-3.757,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;.6021,-5.4275,0;.6701,-3.2876,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;-3.2372,-3.41,0;-3.5718,-2.8305,0;-1.8776,-4.792,0;-2.3552,-4.3619,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;0,-2.5981,0;-1.6801,-3.4452,0;-1.25,-2.1651,0;-1.0693,-4.9638,0;.095,-4.151,0;.5847,-5.9272,0;1.0941,-3.5525,0;

Duplicates ChEBI32310_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p0.sdf

Formula	C₁₆H₁₉NO₄
MW	289.33
InChIKey	VJILFEGOWCJNIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
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	0.41
logP	0.7664
PSA	62.16
MR	78.8786
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.77536
PM7_Total_Energy_ev	-3587.85089
PM7_Electronic_Energy_ev	-26759.09626
PM7_Dipole_Debye	4.91326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	0.161
PM7_COSMO_Area_square_ang	282.34
PM7_COSMO_Volue_cubic_ang	326.5
PM7_Electron_Affinity_ev	-0.161
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	8.642
PM7_Global_Hardness_ev	4.321
PM7_Global_Softness_ev	0.23142791020597084
PM7_Chemical_Potential_ev	-4.16
PM7_Electronigativity_ev	4.16
PM7_Back_Donation_Energy_ev	-1.08025
PM7_Electrophilicity_ev	2.0024994214302243
OPENEYE_Name	(1~{R},12~{S},15~{S},17~{R},18~{S},19~{S})-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{15,19}]nonadeca-2,4(8),9-triene-17,18-diol
SMILES	c1c2c(cc3c1OCO3)C4C5C(CCN5C2)CC(C4O)O
Canonical_SMILES	O[C@@H]1C[C@@H]2CCN3[C@@H]2[C@H]([C@@H]1O)c1cc2OCOc2cc1C3
InChI	1/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2
InChI_3D	1S/C16H19NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h4-5,8,11,14-16,18-19H,1-3,6-7H2/t8-,11+,14+,15-,16+/m0/s1
AuxInfo	1/0/N:8,10,9,1,2,7,11,13,3,4,15,5,6,12,14,16,17,20,21,18,19/rA:40cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s8;;s4;s8s9;s12s13;s9;s12s15;s7s10s14;s5s11;s6s11;s15;s16;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-.866,0;-3.0827,-2.9345,0;-1.8601,-4.2923,0;-2.9781,-1.94,0;2.5827,.3364,0;-.5,-2.5981,0;-2.1691,-3.3412,0;-1.5,-2.5981,0;-.882,-4.5002,0;-.2128,-3.757,0;-2,-1.7321,0;1.6691,.7431,0;2.4781,-.6581,0;.6021,-5.4275,0;.6701,-3.2876,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;-3.2372,-3.41,0;-3.5718,-2.8305,0;-1.8776,-4.792,0;-2.3552,-4.3619,0;-3.4781,-1.94,0;-3.0304,-1.4427,0;2.7372,.8119,0;3.0717,.2325,0;0,-2.5981,0;-1.6801,-3.4452,0;-1.25,-2.1651,0;-1.0693,-4.9638,0;.095,-4.151,0;.5847,-5.9272,0;1.0941,-3.5525,0;
Duplicates	ChEBI32310_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32310_s0_p0.sdf