CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186609 (101120)

Formula C₁₇H₁₃NO₂

MW 263.3

InChIKey VNNKFCMTGJUPOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 5

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.8277

PSA 30.49

MR 82.6097

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.19448

PM7_Total_Energy_ev -3039.20804

PM7_Electronic_Energy_ev -21451.14931

PM7_Dipole_Debye 2.87163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.705

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 264.13

PM7_COSMO_Volue_cubic_ang 292.78

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 7.705

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -4.175

PM7_Electronigativity_ev 4.175

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 2.4689270538243626

OPENEYE_Name 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(cc4CCN3)OCO5

Canonical_SMILES C1Nc2cc3ccccc3c3c2c(C1)cc1c3OCO1

InChI 1/C17H13NO2/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/h1-4,7-8,18H,5-6,9H2

InChI_3D 1S/C17H13NO2/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/h1-4,7-8,18H,5-6,9H2

AuxInfo 1/0/N:1,2,3,4,15,16,5,6,17,7,11,8,12,13,10,9,14,18,19,20/rA:33nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;s8;d9;d6s10;d5s10;s6;s9d13;s11;s15;;s12s16;s13s17;s14s17;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;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,-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;4.25,-1.299,0;

Duplicates ChEBI186609

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186609.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186609.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186609.sdf

Formula	C₁₇H₁₃NO₂
MW	263.3
InChIKey	VNNKFCMTGJUPOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	5
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.8277
PSA	30.49
MR	82.6097
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.19448
PM7_Total_Energy_ev	-3039.20804
PM7_Electronic_Energy_ev	-21451.14931
PM7_Dipole_Debye	2.87163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.705
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	264.13
PM7_COSMO_Volue_cubic_ang	292.78
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	7.705
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-4.175
PM7_Electronigativity_ev	4.175
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	2.4689270538243626
OPENEYE_Name	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(cc4CCN3)OCO5
Canonical_SMILES	C1Nc2cc3ccccc3c3c2c(C1)cc1c3OCO1
InChI	1/C17H13NO2/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/h1-4,7-8,18H,5-6,9H2
InChI_3D	1S/C17H13NO2/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/h1-4,7-8,18H,5-6,9H2
AuxInfo	1/0/N:1,2,3,4,15,16,5,6,17,7,11,8,12,13,10,9,14,18,19,20/rA:33nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;s8;d9;d6s10;d5s10;s6;s9d13;s11;s15;;s12s16;s13s17;s14s17;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;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,-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;4.25,-1.299,0;
Duplicates	ChEBI186609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186609.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186609.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186609.sdf