CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02656 (2935)

Formula C₁₉H₁₇NO₃

MW 307.35

InChIKey CZQHHVNHHHRRDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

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 2.87

logP 3.3616

PSA 42.68

MR 93.647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.9299

PM7_Total_Energy_ev -3633.89431

PM7_Electronic_Energy_ev -27274.70764

PM7_Dipole_Debye 4.80516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 311.32

PM7_COSMO_Volue_cubic_ang 362.11

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -4.6855

PM7_Electronigativity_ev 4.6855

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 2.6822126145387903

OPENEYE_Name 2-morpholino-8-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cccc3c2oc(cc3=O)N4CCOCC4

Canonical_SMILES O=c1cc(oc2c1cccc2c1ccccc1)N1CCOCC1

InChI 1/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2

InChI_3D 1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,16,17,18,19,13,9,10,11,14,15,12,20,21,23,22/E:(2,3)(5,6)(9,10)(11,12)/rA:40nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;s11s13;d13;;;s16;s17;s15s16s17;d14;s12s15;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-3.4856,-2.008,0;-2.6224,-1.5031,0;-3.4859,-3.008,0;.006,-5.0127,0;-1.7505,-2.0034,0;-2.614,-3.5083,0;-.8662,-4.5119,0;.8699,-4.5079,0;-1.7419,-3.0085,0;-.8745,-3.5062,0;.8715,-3.5079,0;-.001,-3.0053,0;1.7401,-2.0001,0;1.7384,-3.0064,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;2.6042,-3.5067,0;-.0069,-2.0011,0;.8675,1.5129,0;-3.9193,-1.7592,0;-2.6245,-1.0031,0;-3.9186,-3.2586,0;.0079,-5.5127,0;-1.3189,-1.751,0;-2.6141,-4.0083,0;-1.2978,-4.7642,0;1.3034,-4.7571,0;2.1732,-1.7502,0;-.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 DB02656

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02656.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02656.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02656.sdf

Formula	C₁₉H₁₇NO₃
MW	307.35
InChIKey	CZQHHVNHHHRRDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
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	2.87
logP	3.3616
PSA	42.68
MR	93.647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.9299
PM7_Total_Energy_ev	-3633.89431
PM7_Electronic_Energy_ev	-27274.70764
PM7_Dipole_Debye	4.80516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	311.32
PM7_COSMO_Volue_cubic_ang	362.11
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-4.6855
PM7_Electronigativity_ev	4.6855
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	2.6822126145387903
OPENEYE_Name	2-morpholino-8-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cccc3c2oc(cc3=O)N4CCOCC4
Canonical_SMILES	O=c1cc(oc2c1cccc2c1ccccc1)N1CCOCC1
InChI	1/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
InChI_3D	1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,16,17,18,19,13,9,10,11,14,15,12,20,21,23,22/E:(2,3)(5,6)(9,10)(11,12)/rA:40nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;;s11s13;d13;;;s16;s17;s15s16s17;d14;s12s15;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s16;s17;s17;s18;s18;s19;s19;/rC:-3.4856,-2.008,0;-2.6224,-1.5031,0;-3.4859,-3.008,0;.006,-5.0127,0;-1.7505,-2.0034,0;-2.614,-3.5083,0;-.8662,-4.5119,0;.8699,-4.5079,0;-1.7419,-3.0085,0;-.8745,-3.5062,0;.8715,-3.5079,0;-.001,-3.0053,0;1.7401,-2.0001,0;1.7384,-3.0064,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;2.6042,-3.5067,0;-.0069,-2.0011,0;.8675,1.5129,0;-3.9193,-1.7592,0;-2.6245,-1.0031,0;-3.9186,-3.2586,0;.0079,-5.5127,0;-1.3189,-1.751,0;-2.6141,-4.0083,0;-1.2978,-4.7642,0;1.3034,-4.7571,0;2.1732,-1.7502,0;-.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	DB02656
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02656.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02656.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02656.sdf