CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183972_p0 (98712)

Formula C₇H₁₂N₂

MW 124.19

InChIKey SGUVLZREKBPKCE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 0.2579

PSA 15.6

MR 45.357

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.92288

PM7_Total_Energy_ev -1394.0397

PM7_Electronic_Energy_ev -7518.11453

PM7_Dipole_Debye 3.99355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev 1.748

PM7_COSMO_Area_square_ang 162.61

PM7_COSMO_Volue_cubic_ang 160.55

PM7_Electron_Affinity_ev -1.748

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 10.115

PM7_Global_Hardness_ev 5.0575

PM7_Global_Softness_ev 0.1977261492832427

PM7_Chemical_Potential_ev -3.3095

PM7_Electronigativity_ev 3.3095

PM7_Back_Donation_Energy_ev -1.264375

PM7_Electrophilicity_ev 1.0828265200197726

OPENEYE_Name 2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine

SMILES C12=NCCCN1CCC2

Canonical_SMILES C1CN=C2N(C1)CCC2

InChI 1/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2

InChI_3D 1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2

AuxInfo 1/0/N:3,4,2,5,6,7,1,8,9/rA:21nCCCCCCCNNHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;d1s5;s1s6s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:1.736,-1.0071,0;2.6938,-1.3184,0;3.2858,-.5036,0;;0,-1.0058,0;2.6938,.311,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;

Duplicates ChEBI183972_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p0.sdf

Formula	C₇H₁₂N₂
MW	124.19
InChIKey	SGUVLZREKBPKCE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	0.2579
PSA	15.6
MR	45.357
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.92288
PM7_Total_Energy_ev	-1394.0397
PM7_Electronic_Energy_ev	-7518.11453
PM7_Dipole_Debye	3.99355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	1.748
PM7_COSMO_Area_square_ang	162.61
PM7_COSMO_Volue_cubic_ang	160.55
PM7_Electron_Affinity_ev	-1.748
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	10.115
PM7_Global_Hardness_ev	5.0575
PM7_Global_Softness_ev	0.1977261492832427
PM7_Chemical_Potential_ev	-3.3095
PM7_Electronigativity_ev	3.3095
PM7_Back_Donation_Energy_ev	-1.264375
PM7_Electrophilicity_ev	1.0828265200197726
OPENEYE_Name	2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
SMILES	C12=NCCCN1CCC2
Canonical_SMILES	C1CN=C2N(C1)CCC2
InChI	1/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2
InChI_3D	1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2
AuxInfo	1/0/N:3,4,2,5,6,7,1,8,9/rA:21nCCCCCCCNNHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;d1s5;s1s6s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:1.736,-1.0071,0;2.6938,-1.3184,0;3.2858,-.5036,0;;0,-1.0058,0;2.6938,.311,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6573,-.169,0;3.6574,-.8382,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;
Duplicates	ChEBI183972_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p0.sdf