CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI76_p0 (91)

Formula C₁₇H₁₅NO₂

MW 265.31

InChIKey VZTUKBKUWSHDFM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.154

PSA 30.49

MR 80.1347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.59242

PM7_Total_Energy_ev -3066.44995

PM7_Electronic_Energy_ev -22204.31499

PM7_Dipole_Debye 1.41426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 268.65

PM7_COSMO_Volue_cubic_ang 301.56

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -4.5955

PM7_Electronigativity_ev 4.5955

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 2.5909238437001596

OPENEYE_Name (12~{R})-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaene

SMILES c1ccc2c(c1)-c3c4c(cc5c3OCO5)CCNC4C2

Canonical_SMILES c1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CCN1

InChI 1/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2

InChI_3D 1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1

AuxInfo 1/0/N:2,1,4,3,14,15,13,5,16,8,9,6,17,11,10,7,12,18,19,20/rA:35cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d5;d7s9;s5;s7d11;s8;s9;s14;;s10s13;s15s17;s11s16;s12s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;4.5,.866,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;4,1.732,0;3,1.732,0;4,0,0;3,0,0;1.5,2.5981,0;4.5,2.5981,0;4,3.4641,0;3.5,-1.5388,0;2.5,2.5981,0;3,3.4641,0;4.309,-.9511,0;2.691,-.9511,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5,.866,0;1.0302,2.7691,0;1.5868,3.0905,0;4.883,2.9195,0;4.883,2.2767,0;3.9132,3.9565,0;4.4698,3.6351,0;3.8346,-1.9104,0;3.1654,-1.9104,0;2.25,2.1651,0;2.75,3.8971,0;

Duplicates ChEBI76_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p0.sdf

Formula	C₁₇H₁₅NO₂
MW	265.31
InChIKey	VZTUKBKUWSHDFM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.154
PSA	30.49
MR	80.1347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.59242
PM7_Total_Energy_ev	-3066.44995
PM7_Electronic_Energy_ev	-22204.31499
PM7_Dipole_Debye	1.41426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	268.65
PM7_COSMO_Volue_cubic_ang	301.56
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-4.5955
PM7_Electronigativity_ev	4.5955
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	2.5909238437001596
OPENEYE_Name	(12~{R})-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14,16,18-hexaene
SMILES	c1ccc2c(c1)-c3c4c(cc5c3OCO5)CCNC4C2
Canonical_SMILES	c1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CCN1
InChI	1/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2
InChI_3D	1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1
AuxInfo	1/0/N:2,1,4,3,14,15,13,5,16,8,9,6,17,11,10,7,12,18,19,20/rA:35cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;s6;d4s6;d5;d7s9;s5;s7d11;s8;s9;s14;;s10s13;s15s17;s11s16;s12s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;4.5,.866,0;1.5,.866,0;2.5,.866,0;1,1.7321,0;4,1.732,0;3,1.732,0;4,0,0;3,0,0;1.5,2.5981,0;4.5,2.5981,0;4,3.4641,0;3.5,-1.5388,0;2.5,2.5981,0;3,3.4641,0;4.309,-.9511,0;2.691,-.9511,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5,.866,0;1.0302,2.7691,0;1.5868,3.0905,0;4.883,2.9195,0;4.883,2.2767,0;3.9132,3.9565,0;4.4698,3.6351,0;3.8346,-1.9104,0;3.1654,-1.9104,0;2.25,2.1651,0;2.75,3.8971,0;
Duplicates	ChEBI76_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p0.sdf