CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194602_p0 (2537222)

Formula C₁₅H₁₉NO₃

MW 261.32

InChIKey YTCUNSRPKLIBNP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.5199

PSA 34.84

MR 77.648

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.56823

PM7_Total_Energy_ev -3169.40868

PM7_Electronic_Energy_ev -22212.28427

PM7_Dipole_Debye 1.50158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.251

PM7_COSMO_Area_square_ang 286.48

PM7_COSMO_Volue_cubic_ang 318.08

PM7_Electron_Affinity_ev 0.251

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.4355

PM7_Electronigativity_ev 4.4355

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.350777900585494

OPENEYE_Name 4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]morpholine

SMILES c1c2c(coc2cc(c1OC)C)CN3CCOCC3

Canonical_SMILES COc1cc2c(coc2cc1C)CN1CCOCC1

InChI 1/C15H19NO3/c1-11-7-15-13(8-14(11)17-2)12(10-19-15)9-16-3-5-18-6-4-16/h7-8,10H,3-6,9H2,1-2H3

InChI_3D 1S/C15H19NO3/c1-11-7-15-13(8-14(11)17-2)12(10-19-15)9-16-3-5-18-6-4-16/h7-8,10H,3-6,9H2,1-2H3

AuxInfo 1/0/N:13,14,9,10,11,12,2,1,15,3,5,6,4,8,7,16,19,18,17/E:(3,4)(5,6)/rA:38nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;;s9;s10;s5;;s6;s9s10s15;s3s7;s11s12;s8s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.9262,-2.8854,0;-.3047,-4.7986,0;1.6823,-3.0895,0;.0527,-3.0895,0;-1.2872,-4.5836,0;.8675,-2.4975,0;.3639,-4.0472,0;-1.5979,-3.627,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.9585,-5.3247,0;-2.8834,-2.4661,0;.8675,-1.4975,0;.8675,-.4975,0;1.3709,-4.0472,0;.8675,1.5129,0;-2.5758,-3.4176,0;-1.081,-2.4099,0;-.1502,-5.2741,0;2.1578,-2.9351,0;-.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;-2.3291,-4.9891,0;-1.588,-5.6604,0;-2.2942,-5.6953,0;-2.4076,-2.3123,0;-3.0372,-1.9904,0;-3.3591,-2.6199,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates CHEMBL5194602_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p0.sdf

Formula	C₁₅H₁₉NO₃
MW	261.32
InChIKey	YTCUNSRPKLIBNP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.5199
PSA	34.84
MR	77.648
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.56823
PM7_Total_Energy_ev	-3169.40868
PM7_Electronic_Energy_ev	-22212.28427
PM7_Dipole_Debye	1.50158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.251
PM7_COSMO_Area_square_ang	286.48
PM7_COSMO_Volue_cubic_ang	318.08
PM7_Electron_Affinity_ev	0.251
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.4355
PM7_Electronigativity_ev	4.4355
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.350777900585494
OPENEYE_Name	4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]morpholine
SMILES	c1c2c(coc2cc(c1OC)C)CN3CCOCC3
Canonical_SMILES	COc1cc2c(coc2cc1C)CN1CCOCC1
InChI	1/C15H19NO3/c1-11-7-15-13(8-14(11)17-2)12(10-19-15)9-16-3-5-18-6-4-16/h7-8,10H,3-6,9H2,1-2H3
InChI_3D	1S/C15H19NO3/c1-11-7-15-13(8-14(11)17-2)12(10-19-15)9-16-3-5-18-6-4-16/h7-8,10H,3-6,9H2,1-2H3
AuxInfo	1/0/N:13,14,9,10,11,12,2,1,15,3,5,6,4,8,7,16,19,18,17/E:(3,4)(5,6)/rA:38nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;;s9;s10;s5;;s6;s9s10s15;s3s7;s11s12;s8s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-.9262,-2.8854,0;-.3047,-4.7986,0;1.6823,-3.0895,0;.0527,-3.0895,0;-1.2872,-4.5836,0;.8675,-2.4975,0;.3639,-4.0472,0;-1.5979,-3.627,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.9585,-5.3247,0;-2.8834,-2.4661,0;.8675,-1.4975,0;.8675,-.4975,0;1.3709,-4.0472,0;.8675,1.5129,0;-2.5758,-3.4176,0;-1.081,-2.4099,0;-.1502,-5.2741,0;2.1578,-2.9351,0;-.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;-2.3291,-4.9891,0;-1.588,-5.6604,0;-2.2942,-5.6953,0;-2.4076,-2.3123,0;-3.0372,-1.9904,0;-3.3591,-2.6199,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	CHEMBL5194602_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p0.sdf