CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185629 (100237)

Formula C₁₈H₁₅NO₂

MW 277.32

InChIKey YUWBTKIVDAWQHK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.779

PSA 21.7

MR 87.511

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.91286

PM7_Total_Energy_ev -3188.85097

PM7_Electronic_Energy_ev -23467.45156

PM7_Dipole_Debye 3.29093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.557

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 280.56

PM7_COSMO_Volue_cubic_ang 311.23

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 7.557

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -4.0575

PM7_Electronigativity_ev 4.0575

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 2.352236926703815

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

SMILES c1ccc2c(c1)cc3c4c2c5c(cc4CCN3C)OCO5

Canonical_SMILES CN1CCc2c3c1cc1ccccc1c3c1c(c2)OCO1

InChI 1/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3

InChI_3D 1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3

AuxInfo 1/0/N:18,1,2,3,4,15,16,5,6,17,7,11,8,12,13,10,9,14,19,20,21/rA:36cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;s8;d9;d6s10;d5s10;s6;s9d13;s11;s15;;;s12s16s18;s13s17;s14s17;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;2.5,-4.3301,0;1.5,-.866,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-2.5981,0;3,-3.4641,0;3,-1.7321,0;1.5,-4.3301,0;1,-3.4641,0;4,-3.4641,0;4.5,-2.5981,0;-.0827,-4.6665,0;4.5,-.866,0;4,-1.7321,0;.8309,-5.0733,0;.0219,-3.672,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;2.75,-4.7631,0;4.4698,-3.6351,0;3.9132,-3.9565,0;4.883,-2.2767,0;4.883,-2.9195,0;-.2372,-5.1421,0;-.5717,-4.5626,0;4.067,-.616,0;4.933,-1.116,0;4.75,-.433,0;

Duplicates ChEBI185629

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185629.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185629.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185629.sdf

Formula	C₁₈H₁₅NO₂
MW	277.32
InChIKey	YUWBTKIVDAWQHK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.779
PSA	21.7
MR	87.511
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.91286
PM7_Total_Energy_ev	-3188.85097
PM7_Electronic_Energy_ev	-23467.45156
PM7_Dipole_Debye	3.29093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.557
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	280.56
PM7_COSMO_Volue_cubic_ang	311.23
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	7.557
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-4.0575
PM7_Electronigativity_ev	4.0575
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	2.352236926703815
OPENEYE_Name	(11~{S})-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,12,14,16,18-heptaene
SMILES	c1ccc2c(c1)cc3c4c2c5c(cc4CCN3C)OCO5
Canonical_SMILES	CN1CCc2c3c1cc1ccccc1c3c1c(c2)OCO1
InChI	1/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3
InChI_3D	1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3
AuxInfo	1/0/N:18,1,2,3,4,15,16,5,6,17,7,11,8,12,13,10,9,14,19,20,21/rA:36cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;s8;d9;d6s10;d5s10;s6;s9d13;s11;s15;;;s12s16s18;s13s17;s14s17;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;2.5,-4.3301,0;1.5,-.866,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-2.5981,0;3,-3.4641,0;3,-1.7321,0;1.5,-4.3301,0;1,-3.4641,0;4,-3.4641,0;4.5,-2.5981,0;-.0827,-4.6665,0;4.5,-.866,0;4,-1.7321,0;.8309,-5.0733,0;.0219,-3.672,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;2.75,-4.7631,0;4.4698,-3.6351,0;3.9132,-3.9565,0;4.883,-2.2767,0;4.883,-2.9195,0;-.2372,-5.1421,0;-.5717,-4.5626,0;4.067,-.616,0;4.933,-1.116,0;4.75,-.433,0;
Duplicates	ChEBI185629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185629.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185629.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185629.sdf