CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3964 (1608)

Formula C₁₉H₁₇NO₃

MW 307.35

InChIKey RIXOVHWIYRZQDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.7573

PSA 40.58

MR 88.558

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.15356

PM7_Total_Energy_ev -3633.42563

PM7_Electronic_Energy_ev -27159.41087

PM7_Dipole_Debye 2.54383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 314.17

PM7_COSMO_Volue_cubic_ang 375.64

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 2.9037775252848546

OPENEYE_Name 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-quinoline

SMILES c1ccc2c(c1)c(cc(n2)CCc3ccc4c(c3)OCO4)OC

Canonical_SMILES COc1cc(CCc2ccc3c(c2)OCO3)nc2c1cccc2

InChI 1/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3

InChI_3D 1S/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3

AuxInfo 1/0/N:17,1,2,3,5,18,4,19,6,7,8,16,10,15,9,11,12,14,13,20,23,21,22/rA:40nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d5s9;s6;s7d12;d8s9;s8;;;s10;s15s18;s11d15;s12s16;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;0,1.0089,0;.8707,-.4993,0;6.0976,3.4933,0;.8707,1.5185,0;6.969,3.9953,0;6.9555,1.9838,0;3.4805,-.0073,0;1.7371,0,0;6.0908,2.4875,0;1.7414,1.0089,0;7.8336,3.4816,0;7.8268,2.4745,0;2.6039,-.5053,0;3.4848,1.0014,0;9.3799,2.9676,0;3.4615,-2.0101,0;5.2222,1.9921,0;4.3535,1.4968,0;2.6125,1.5125,0;8.7934,3.7861,0;8.7825,2.1568,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.6656,3.745,0;.8707,2.0185,0;6.9724,4.4953,0;6.9518,1.4838,0;3.9121,-.2597,0;9.7537,3.2997,0;9.7493,2.6305,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;5.4698,1.5578,0;4.9745,2.4265,0;4.1058,1.9311,0;4.6012,1.0624,0;

Duplicates ChEBI3964

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3964.sdf

Formula	C₁₉H₁₇NO₃
MW	307.35
InChIKey	RIXOVHWIYRZQDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.7573
PSA	40.58
MR	88.558
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.15356
PM7_Total_Energy_ev	-3633.42563
PM7_Electronic_Energy_ev	-27159.41087
PM7_Dipole_Debye	2.54383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	314.17
PM7_COSMO_Volue_cubic_ang	375.64
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	2.9037775252848546
OPENEYE_Name	2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-quinoline
SMILES	c1ccc2c(c1)c(cc(n2)CCc3ccc4c(c3)OCO4)OC
Canonical_SMILES	COc1cc(CCc2ccc3c(c2)OCO3)nc2c1cccc2
InChI	1/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3
InChI_3D	1S/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3
AuxInfo	1/0/N:17,1,2,3,5,18,4,19,6,7,8,16,10,15,9,11,12,14,13,20,23,21,22/rA:40nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4d7;d5s9;s6;s7d12;d8s9;s8;;;s10;s15s18;s11d15;s12s16;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:;0,1.0089,0;.8707,-.4993,0;6.0976,3.4933,0;.8707,1.5185,0;6.969,3.9953,0;6.9555,1.9838,0;3.4805,-.0073,0;1.7371,0,0;6.0908,2.4875,0;1.7414,1.0089,0;7.8336,3.4816,0;7.8268,2.4745,0;2.6039,-.5053,0;3.4848,1.0014,0;9.3799,2.9676,0;3.4615,-2.0101,0;5.2222,1.9921,0;4.3535,1.4968,0;2.6125,1.5125,0;8.7934,3.7861,0;8.7825,2.1568,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.6656,3.745,0;.8707,2.0185,0;6.9724,4.4953,0;6.9518,1.4838,0;3.9121,-.2597,0;9.7537,3.2997,0;9.7493,2.6305,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;5.4698,1.5578,0;4.9745,2.4265,0;4.1058,1.9311,0;4.6012,1.0624,0;
Duplicates	ChEBI3964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3964.sdf