CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6601_p0 (2931)

Formula C₁₆H₁₇NO₄

MW 287.31

InChIKey XGVJWXAYKUHDOO-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 0.6865

PSA 62.16

MR 78.4046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.52159

PM7_Total_Energy_ev -3560.36062

PM7_Electronic_Energy_ev -26002.04648

PM7_Dipole_Debye 2.5579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev 0.09

PM7_COSMO_Area_square_ang 281.5

PM7_COSMO_Volue_cubic_ang 321.17

PM7_Electron_Affinity_ev -0.09

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.224

PM7_Electronigativity_ev 4.224

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.0679388038942976

OPENEYE_Name (1~{S},12~{R},17~{S},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),9,15-tetraene-17,18-diol

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

Canonical_SMILES O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3

InChI 1/C16H17NO4/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/h3-5,11,14-16,18-19H,1-2,6-7H2

InChI_3D 1S/C16H17NO4/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/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1

AuxInfo 1/0/N:10,11,7,1,2,9,12,8,3,4,14,5,6,13,15,16,17,20,21,18,19/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s8;s10;;s4;s7;s8s13;s13s14;s9s11s15;s5s12;s6s12;s14;s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;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,-4.3301,0;-2,-3.4641,0;-1.8601,-.9039,0;-2.9781,-3.2562,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-.5,-4.3301,0;-1.5,-2.5981,0;0,-3.4641,0;-2.1691,-1.8549,0;1.6691,.7431,0;2.4781,-.6581,0;1.1445,-4.9287,0;.766,-2.8213,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.3552,-.8343,0;-1.8776,-.4042,0;-3.0304,-3.7535,0;-3.4781,-3.2562,0;-3.5718,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;-.5868,-4.8225,0;-1.25,-2.1651,0;.383,-3.7855,0;1.2313,-5.4211,0;1.2359,-2.9923,0;

Duplicates ChEBI6601_p0;ChEBI95122_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6601_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6601_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6601_p0.sdf

Formula	C₁₆H₁₇NO₄
MW	287.31
InChIKey	XGVJWXAYKUHDOO-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	0.6865
PSA	62.16
MR	78.4046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.52159
PM7_Total_Energy_ev	-3560.36062
PM7_Electronic_Energy_ev	-26002.04648
PM7_Dipole_Debye	2.5579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	0.09
PM7_COSMO_Area_square_ang	281.5
PM7_COSMO_Volue_cubic_ang	321.17
PM7_Electron_Affinity_ev	-0.09
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.224
PM7_Electronigativity_ev	4.224
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.0679388038942976
OPENEYE_Name	(1~{S},12~{R},17~{S},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),9,15-tetraene-17,18-diol
SMILES	c1c2c(cc3c1OCO3)C4C5C(=CC(C4O)O)CCN5C2
Canonical_SMILES	O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3
InChI	1/C16H17NO4/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/h3-5,11,14-16,18-19H,1-2,6-7H2
InChI_3D	1S/C16H17NO4/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/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1
AuxInfo	1/0/N:10,11,7,1,2,9,12,8,3,4,14,5,6,13,15,16,17,20,21,18,19/rA:38cCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s8;s10;;s4;s7;s8s13;s13s14;s9s11s15;s5s12;s6s12;s14;s16;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;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,-4.3301,0;-2,-3.4641,0;-1.8601,-.9039,0;-2.9781,-3.2562,0;-3.0827,-2.2617,0;2.5827,.3364,0;-.5,-2.5981,0;-.5,-4.3301,0;-1.5,-2.5981,0;0,-3.4641,0;-2.1691,-1.8549,0;1.6691,.7431,0;2.4781,-.6581,0;1.1445,-4.9287,0;.766,-2.8213,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.3552,-.8343,0;-1.8776,-.4042,0;-3.0304,-3.7535,0;-3.4781,-3.2562,0;-3.5718,-2.3656,0;-3.2372,-1.7861,0;2.7372,.8119,0;3.0717,.2325,0;-.75,-3.0311,0;-.5868,-4.8225,0;-1.25,-2.1651,0;.383,-3.7855,0;1.2313,-5.4211,0;1.2359,-2.9923,0;
Duplicates	ChEBI6601_p0;ChEBI95122_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6601_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6601_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6601_p0.sdf