CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177548 (93810)

Formula C₁₂H₁₃NO

MW 187.24

InChIKey SEBQZNHXPWYZSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.0027

PSA 18.07

MR 56.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.2155

PM7_Total_Energy_ev -2129.61132

PM7_Electronic_Energy_ev -12971.16354

PM7_Dipole_Debye 3.72288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.007

PM7_LUMO_Energy_ev 0.226

PM7_COSMO_Area_square_ang 224.76

PM7_COSMO_Volue_cubic_ang 230.29

PM7_Electron_Affinity_ev -0.226

PM7_Ionization_Energy_ev 8.007

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -3.8905

PM7_Electronigativity_ev 3.8905

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 1.8384538139195918

OPENEYE_Name 5-(5-methyl-2-furyl)-2,3-dihydro-1~{H}-pyrrolizine

SMILES c1cc2n(c1c3ccc(o3)C)CCC2

Canonical_SMILES Cc1ccc(o1)c1ccc2n1CCC2

InChI 1/C12H13NO/c1-9-4-7-12(14-9)11-6-5-10-3-2-8-13(10)11/h4-7H,2-3,8H2,1H3

InChI_3D 1S/C12H13NO/c1-9-4-7-12(14-9)11-6-5-10-3-2-8-13(10)11/h4-7H,2-3,8H2,1H3

AuxInfo 1/0/N:12,10,9,4,3,1,2,11,8,7,5,6,13,14/rA:27nCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;s1;s2;d1;d2s5;d3;d4;s7;s9;s10;s8;s5s7s11;s6s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;-.6621,-2.0701,0;.5841,.8125,0;-.6572,-3.0716,0;.5923,-.8064,0;.2883,-1.7591,0;1.5372,.508,0;.296,-3.3788,0;2.4872,.8214,0;3.079,.0148,0;2.4945,-.7973,0;.6083,-4.3288,0;1.5417,-.4924,0;.8829,-2.5635,0;-.5,-.0026,0;-1.0676,-1.7777,0;.4272,1.2873,0;-1.0607,-3.367,0;2.2818,1.2772,0;2.9191,1.0734,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.0833,-4.1727,0;.1333,-4.485,0;.7644,-4.8038,0;

Duplicates ChEBI177548

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177548.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177548.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177548.sdf

Formula	C₁₂H₁₃NO
MW	187.24
InChIKey	SEBQZNHXPWYZSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.0027
PSA	18.07
MR	56.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.2155
PM7_Total_Energy_ev	-2129.61132
PM7_Electronic_Energy_ev	-12971.16354
PM7_Dipole_Debye	3.72288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.007
PM7_LUMO_Energy_ev	0.226
PM7_COSMO_Area_square_ang	224.76
PM7_COSMO_Volue_cubic_ang	230.29
PM7_Electron_Affinity_ev	-0.226
PM7_Ionization_Energy_ev	8.007
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-3.8905
PM7_Electronigativity_ev	3.8905
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	1.8384538139195918
OPENEYE_Name	5-(5-methyl-2-furyl)-2,3-dihydro-1~{H}-pyrrolizine
SMILES	c1cc2n(c1c3ccc(o3)C)CCC2
Canonical_SMILES	Cc1ccc(o1)c1ccc2n1CCC2
InChI	1/C12H13NO/c1-9-4-7-12(14-9)11-6-5-10-3-2-8-13(10)11/h4-7H,2-3,8H2,1H3
InChI_3D	1S/C12H13NO/c1-9-4-7-12(14-9)11-6-5-10-3-2-8-13(10)11/h4-7H,2-3,8H2,1H3
AuxInfo	1/0/N:12,10,9,4,3,1,2,11,8,7,5,6,13,14/rA:27nCCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;s1;s2;d1;d2s5;d3;d4;s7;s9;s10;s8;s5s7s11;s6s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;-.6621,-2.0701,0;.5841,.8125,0;-.6572,-3.0716,0;.5923,-.8064,0;.2883,-1.7591,0;1.5372,.508,0;.296,-3.3788,0;2.4872,.8214,0;3.079,.0148,0;2.4945,-.7973,0;.6083,-4.3288,0;1.5417,-.4924,0;.8829,-2.5635,0;-.5,-.0026,0;-1.0676,-1.7777,0;.4272,1.2873,0;-1.0607,-3.367,0;2.2818,1.2772,0;2.9191,1.0734,0;3.449,.3511,0;3.4521,-.3181,0;2.9286,-1.0454,0;2.2932,-1.255,0;1.0833,-4.1727,0;.1333,-4.485,0;.7644,-4.8038,0;
Duplicates	ChEBI177548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177548.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177548.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177548.sdf