CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104468 (4643)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey KKTZALUTXUZPSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.8478

PSA 42.68

MR 85.717

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.59836

PM7_Total_Energy_ev -3361.2863

PM7_Electronic_Energy_ev -23616.017

PM7_Dipole_Debye 5.22871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 289.16

PM7_COSMO_Volue_cubic_ang 322.25

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.09364219976831

OPENEYE_Name 2-morpholinobenzo[h]chromen-4-one

SMILES c1ccc2c(c1)ccc3c2oc(cc3=O)N4CCOCC4

Canonical_SMILES O=c1cc(oc2c1ccc1c2cccc1)N1CCOCC1

InChI 1/C17H15NO3/c19-15-11-16(18-7-9-20-10-8-18)21-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2

InChI_3D 1S/C17H15NO3/c19-15-11-16(18-7-9-20-10-8-18)21-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2

AuxInfo 1/0/N:1,2,3,4,5,6,14,15,16,17,11,7,8,9,12,13,10,18,19,21,20/E:(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;s9s11;d11;;;s14;s15;s13s14s15;d12;s10s13;s16s17;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-2.6243,-4.5249,0;-2.6281,-3.5125,0;-1.7448,-5.0305,0;-1.7526,-3.0058,0;.0021,-5.0257,0;.8726,-4.5165,0;-.8749,-4.5182,0;-.8787,-3.5059,0;.8716,-3.5052,0;.0001,-3.0032,0;1.739,-1.9994,0;1.7371,-3.0043,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;2.6029,-3.5047,0;-.0058,-2.0004,0;.8675,1.5129,0;-3.0566,-4.7761,0;-3.0617,-3.2635,0;-1.7422,-5.5305,0;-1.7538,-2.5058,0;.0032,-5.5257,0;1.3064,-4.7651,0;2.1721,-1.7496,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;

Duplicates CHEMBL104468

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104468.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104468.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104468.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	KKTZALUTXUZPSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.8478
PSA	42.68
MR	85.717
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.59836
PM7_Total_Energy_ev	-3361.2863
PM7_Electronic_Energy_ev	-23616.017
PM7_Dipole_Debye	5.22871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	289.16
PM7_COSMO_Volue_cubic_ang	322.25
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.09364219976831
OPENEYE_Name	2-morpholinobenzo[h]chromen-4-one
SMILES	c1ccc2c(c1)ccc3c2oc(cc3=O)N4CCOCC4
Canonical_SMILES	O=c1cc(oc2c1ccc1c2cccc1)N1CCOCC1
InChI	1/C17H15NO3/c19-15-11-16(18-7-9-20-10-8-18)21-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2
InChI_3D	1S/C17H15NO3/c19-15-11-16(18-7-9-20-10-8-18)21-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2
AuxInfo	1/0/N:1,2,3,4,5,6,14,15,16,17,11,7,8,9,12,13,10,18,19,21,20/E:(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;s9s11;d11;;;s14;s15;s13s14s15;d12;s10s13;s16s17;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-2.6243,-4.5249,0;-2.6281,-3.5125,0;-1.7448,-5.0305,0;-1.7526,-3.0058,0;.0021,-5.0257,0;.8726,-4.5165,0;-.8749,-4.5182,0;-.8787,-3.5059,0;.8716,-3.5052,0;.0001,-3.0032,0;1.739,-1.9994,0;1.7371,-3.0043,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;2.6029,-3.5047,0;-.0058,-2.0004,0;.8675,1.5129,0;-3.0566,-4.7761,0;-3.0617,-3.2635,0;-1.7422,-5.5305,0;-1.7538,-2.5058,0;.0032,-5.5257,0;1.3064,-4.7651,0;2.1721,-1.7496,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;
Duplicates	CHEMBL104468
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104468.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104468.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104468.sdf