CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI76_p7 (92)

Formula C₁₇H₁₆NO₂

MW 266.32

InChIKey VZTUKBKUWSHDFM-GIDPIPDTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.3682

PSA 35.07

MR 81.0974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.01162

PM7_Total_Energy_ev -3073.49777

PM7_Electronic_Energy_ev -22562.57013

PM7_Dipole_Debye 11.59601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.719

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 270.94

PM7_COSMO_Volue_cubic_ang 304.65

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 11.719

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -7.752

PM7_Electronigativity_ev 7.752

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 7.5741749432820775

OPENEYE_Name (12~{R})-3,5-dioxa-11-azoniapentacyclo[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)CC[NH2+]C4C2

Canonical_SMILES c1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CC[NH2+]1

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/p+1/fC17H16NO2/h18H/q+1

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/p+1/t13-/m1/s1

AuxInfo 1/1/N:2,1,4,3,14,15,13,5,16,8,9,6,17,11,10,7,12,18,19,20/F:m/rA:36cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;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;2.5302,3.6351,0;3.0868,3.9565,0;

Duplicates ChEBI76_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p7.sdf

Formula	C₁₇H₁₆NO₂
MW	266.32
InChIKey	VZTUKBKUWSHDFM-GIDPIPDTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.3682
PSA	35.07
MR	81.0974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.01162
PM7_Total_Energy_ev	-3073.49777
PM7_Electronic_Energy_ev	-22562.57013
PM7_Dipole_Debye	11.59601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.719
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	270.94
PM7_COSMO_Volue_cubic_ang	304.65
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	11.719
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-7.752
PM7_Electronigativity_ev	7.752
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	7.5741749432820775
OPENEYE_Name	(12~{R})-3,5-dioxa-11-azoniapentacyclo[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)CC[NH2+]C4C2
Canonical_SMILES	c1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CC[NH2+]1
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/p+1/fC17H16NO2/h18H/q+1
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/p+1/t13-/m1/s1
AuxInfo	1/1/N:2,1,4,3,14,15,13,5,16,8,9,6,17,11,10,7,12,18,19,20/F:m/rA:36cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHH/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;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;2.5302,3.6351,0;3.0868,3.9565,0;
Duplicates	ChEBI76_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI76_p7.sdf