CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190578_p7 (104519)

Formula C₁₅H₁₈NO₃

MW 260.31

InChIKey ICJPSOWZOAYPBH-CHHHBNDONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.0857

PSA 43.88

MR 78.3887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.94004

PM7_Total_Energy_ev -3149.98228

PM7_Electronic_Energy_ev -21981.58899

PM7_Dipole_Debye 10.20488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.413

PM7_LUMO_Energy_ev -4.748

PM7_COSMO_Area_square_ang 283.92

PM7_COSMO_Volue_cubic_ang 315.23

PM7_Electron_Affinity_ev 4.748

PM7_Ionization_Energy_ev 12.413

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -8.5805

PM7_Electronigativity_ev 8.5805

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 9.605346412263536

OPENEYE_Name 6-methyl-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one

SMILES c1cc2c(cc1C)c(cc(=O)o2)C[NH+]3CCOCC3

Canonical_SMILES Cc1ccc2c(c1)c(C[NH+]1CCOCC1)cc(=O)o2

InChI 1/C15H17NO3/c1-11-2-3-14-13(8-11)12(9-15(17)19-14)10-16-4-6-18-7-5-16/h2-3,8-9H,4-7,10H2,1H3/p+1/fC15H18NO3/h16H/q+1

InChI_3D 1S/C15H17NO3/c1-11-2-3-14-13(8-11)12(9-15(17)19-14)10-16-4-6-18-7-5-16/h2-3,8-9H,4-7,10H2,1H3/p+1

AuxInfo 1/1/N:14,1,2,10,11,12,13,3,7,15,5,8,4,6,9,16,17,19,18/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4d7;s7;;;s10;s11;s5;s8;s10s11s15;d9;s6s9;s12s13;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;/rC:5.5958,-2.0835,0;5.2592,-3.0313,0;3.9634,-1.4926,0;3.6194,-2.4316,0;4.948,-1.3143,0;4.2669,-3.2027,0;2.2868,-3.5506,0;2.6331,-2.6058,0;2.9345,-4.3217,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.287,-.3735,0;1.9911,-1.8392,0;.8675,-.4975,0;2.5919,-5.2612,0;3.9285,-4.1481,0;.8675,1.5129,0;6.0878,-1.9943,0;5.5814,-3.4136,0;3.6415,-1.11,0;1.7943,-3.637,0;-.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;4.8166,-.204,0;5.4565,.0969,0;5.7574,-.543,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates ChEBI190578_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p7.sdf

Formula	C₁₅H₁₈NO₃
MW	260.31
InChIKey	ICJPSOWZOAYPBH-CHHHBNDONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.0857
PSA	43.88
MR	78.3887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.94004
PM7_Total_Energy_ev	-3149.98228
PM7_Electronic_Energy_ev	-21981.58899
PM7_Dipole_Debye	10.20488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.413
PM7_LUMO_Energy_ev	-4.748
PM7_COSMO_Area_square_ang	283.92
PM7_COSMO_Volue_cubic_ang	315.23
PM7_Electron_Affinity_ev	4.748
PM7_Ionization_Energy_ev	12.413
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-8.5805
PM7_Electronigativity_ev	8.5805
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	9.605346412263536
OPENEYE_Name	6-methyl-4-(morpholin-4-ium-4-ylmethyl)chromen-2-one
SMILES	c1cc2c(cc1C)c(cc(=O)o2)C[NH+]3CCOCC3
Canonical_SMILES	Cc1ccc2c(c1)c(C[NH+]1CCOCC1)cc(=O)o2
InChI	1/C15H17NO3/c1-11-2-3-14-13(8-11)12(9-15(17)19-14)10-16-4-6-18-7-5-16/h2-3,8-9H,4-7,10H2,1H3/p+1/fC15H18NO3/h16H/q+1
InChI_3D	1S/C15H17NO3/c1-11-2-3-14-13(8-11)12(9-15(17)19-14)10-16-4-6-18-7-5-16/h2-3,8-9H,4-7,10H2,1H3/p+1
AuxInfo	1/1/N:14,1,2,10,11,12,13,3,7,15,5,8,4,6,9,16,17,19,18/E:(4,5)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4d7;s7;;;s10;s11;s5;s8;s10s11s15;d9;s6s9;s12s13;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;/rC:5.5958,-2.0835,0;5.2592,-3.0313,0;3.9634,-1.4926,0;3.6194,-2.4316,0;4.948,-1.3143,0;4.2669,-3.2027,0;2.2868,-3.5506,0;2.6331,-2.6058,0;2.9345,-4.3217,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.287,-.3735,0;1.9911,-1.8392,0;.8675,-.4975,0;2.5919,-5.2612,0;3.9285,-4.1481,0;.8675,1.5129,0;6.0878,-1.9943,0;5.5814,-3.4136,0;3.6415,-1.11,0;1.7943,-3.637,0;-.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;4.8166,-.204,0;5.4565,.0969,0;5.7574,-.543,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	ChEBI190578_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190578_p7.sdf