CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179149 (95194)

Formula C₈H₉NO

MW 135.17

InChIKey XDRGCZAFSAFSLR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.2468

PSA 22

MR 38.7405

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.84083

PM7_Total_Energy_ev -1584.56325

PM7_Electronic_Energy_ev -7911.23535

PM7_Dipole_Debye 5.86567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 169.43

PM7_COSMO_Volue_cubic_ang 166.6

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 9.056

PM7_Global_Hardness_ev 4.528

PM7_Global_Softness_ev 0.22084805653710246

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.132

PM7_Electrophilicity_ev 2.347760711130742

OPENEYE_Name 6,7-dihydro-5~{H}-pyrrolizine-3-carbaldehyde

SMILES c1cc2n(c1C=O)CCC2

Canonical_SMILES O=Cc1ccc2n1CCC2

InChI 1/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2

InChI_3D 1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2

AuxInfo 1/0/N:7,6,2,1,8,5,4,3,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:s1;d1;d2;s3;s4;s6;s7;s3s4s8;d5;s1;s2;s5;s6;s6;s7;s7;s8;s8;/rC:;.5841,.8125,0;.5923,-.8064,0;1.5372,.508,0;.2883,-1.7591,0;2.4872,.8214,0;3.079,.0148,0;2.4945,-.7973,0;1.5417,-.4924,0;-.6888,-1.9721,0;-.5,-.0026,0;.4272,1.2873,0;.6248,-2.1289,0;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;

Duplicates ChEBI179149

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179149.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179149.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179149.sdf

Formula	C₈H₉NO
MW	135.17
InChIKey	XDRGCZAFSAFSLR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.2468
PSA	22
MR	38.7405
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.84083
PM7_Total_Energy_ev	-1584.56325
PM7_Electronic_Energy_ev	-7911.23535
PM7_Dipole_Debye	5.86567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	169.43
PM7_COSMO_Volue_cubic_ang	166.6
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	9.056
PM7_Global_Hardness_ev	4.528
PM7_Global_Softness_ev	0.22084805653710246
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.132
PM7_Electrophilicity_ev	2.347760711130742
OPENEYE_Name	6,7-dihydro-5~{H}-pyrrolizine-3-carbaldehyde
SMILES	c1cc2n(c1C=O)CCC2
Canonical_SMILES	O=Cc1ccc2n1CCC2
InChI	1/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2
InChI_3D	1S/C8H9NO/c10-6-8-4-3-7-2-1-5-9(7)8/h3-4,6H,1-2,5H2
AuxInfo	1/0/N:7,6,2,1,8,5,4,3,9,10/rA:19nCCCCCCCCNOHHHHHHHHH/rB:s1;d1;d2;s3;s4;s6;s7;s3s4s8;d5;s1;s2;s5;s6;s6;s7;s7;s8;s8;/rC:;.5841,.8125,0;.5923,-.8064,0;1.5372,.508,0;.2883,-1.7591,0;2.4872,.8214,0;3.079,.0148,0;2.4945,-.7973,0;1.5417,-.4924,0;-.6888,-1.9721,0;-.5,-.0026,0;.4272,1.2873,0;.6248,-2.1289,0;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;
Duplicates	ChEBI179149
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179149.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179149.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179149.sdf