CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186647 (101152)

Formula C₁₃H₁₅NO

MW 201.27

InChIKey LDTMEECXWUGWBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 32

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 2.26

logP 3.3111

PSA 18.07

MR 60.987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.22631

PM7_Total_Energy_ev -2279.72187

PM7_Electronic_Energy_ev -14697.18271

PM7_Dipole_Debye 3.16192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.891

PM7_LUMO_Energy_ev 0.326

PM7_COSMO_Area_square_ang 239.75

PM7_COSMO_Volue_cubic_ang 252.12

PM7_Electron_Affinity_ev -0.326

PM7_Ionization_Energy_ev 7.891

PM7_Energy_Gap_ev 8.217

PM7_Global_Hardness_ev 4.1085

PM7_Global_Softness_ev 0.24339783375927954

PM7_Chemical_Potential_ev -3.7825

PM7_Electronigativity_ev 3.7825

PM7_Back_Donation_Energy_ev -1.027125

PM7_Electrophilicity_ev 1.7411836740903006

OPENEYE_Name 6-methyl-5-(5-methyl-2-furyl)-2,3-dihydro-1~{H}-pyrrolizine

SMILES c1cc(oc1c2c(cc3n2CCC3)C)C

Canonical_SMILES Cc1ccc(o1)c1c(C)cc2n1CCC2

InChI 1/C13H15NO/c1-9-8-11-4-3-7-14(11)13(9)12-6-5-10(2)15-12/h5-6,8H,3-4,7H2,1-2H3

InChI_3D 1S/C13H15NO/c1-9-8-11-4-3-7-14(11)13(9)12-6-5-10(2)15-12/h5-6,8H,3-4,7H2,1-2H3

AuxInfo 1/0/N:12,13,10,9,2,1,11,3,4,8,7,6,5,14,15/rA:30nCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;;s3;d4;d1s5;d3;d2;s7;s9;s10;s4;s8;s5s7s11;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-.6621,-2.0701,0;-.6572,-3.0716,0;.5841,.8125,0;;.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;-1,-.0051,0;.6083,-4.3288,0;1.5417,-.4924,0;.8829,-2.5635,0;-1.0676,-1.7777,0;-1.0607,-3.367,0;.4272,1.2873,0;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;-.9974,-.5051,0;-1.0025,.4949,0;-1.5,-.0077,0;1.0833,-4.1727,0;.1333,-4.485,0;.7644,-4.8038,0;

Duplicates ChEBI186647

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186647.sdf

Formula	C₁₃H₁₅NO
MW	201.27
InChIKey	LDTMEECXWUGWBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	32
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	2.26
logP	3.3111
PSA	18.07
MR	60.987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.22631
PM7_Total_Energy_ev	-2279.72187
PM7_Electronic_Energy_ev	-14697.18271
PM7_Dipole_Debye	3.16192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.891
PM7_LUMO_Energy_ev	0.326
PM7_COSMO_Area_square_ang	239.75
PM7_COSMO_Volue_cubic_ang	252.12
PM7_Electron_Affinity_ev	-0.326
PM7_Ionization_Energy_ev	7.891
PM7_Energy_Gap_ev	8.217
PM7_Global_Hardness_ev	4.1085
PM7_Global_Softness_ev	0.24339783375927954
PM7_Chemical_Potential_ev	-3.7825
PM7_Electronigativity_ev	3.7825
PM7_Back_Donation_Energy_ev	-1.027125
PM7_Electrophilicity_ev	1.7411836740903006
OPENEYE_Name	6-methyl-5-(5-methyl-2-furyl)-2,3-dihydro-1~{H}-pyrrolizine
SMILES	c1cc(oc1c2c(cc3n2CCC3)C)C
Canonical_SMILES	Cc1ccc(o1)c1c(C)cc2n1CCC2
InChI	1/C13H15NO/c1-9-8-11-4-3-7-14(11)13(9)12-6-5-10(2)15-12/h5-6,8H,3-4,7H2,1-2H3
InChI_3D	1S/C13H15NO/c1-9-8-11-4-3-7-14(11)13(9)12-6-5-10(2)15-12/h5-6,8H,3-4,7H2,1-2H3
AuxInfo	1/0/N:12,13,10,9,2,1,11,3,4,8,7,6,5,14,15/rA:30nCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:s1;;s3;d4;d1s5;d3;d2;s7;s9;s10;s4;s8;s5s7s11;s6s8;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-.6621,-2.0701,0;-.6572,-3.0716,0;.5841,.8125,0;;.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;-1,-.0051,0;.6083,-4.3288,0;1.5417,-.4924,0;.8829,-2.5635,0;-1.0676,-1.7777,0;-1.0607,-3.367,0;.4272,1.2873,0;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;-.9974,-.5051,0;-1.0025,.4949,0;-1.5,-.0077,0;1.0833,-4.1727,0;.1333,-4.485,0;.7644,-4.8038,0;
Duplicates	ChEBI186647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186647.sdf