CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183972_p7 (98713)

Formula C₇H₁₃N₂

MW 125.19

InChIKey SGUVLZREKBPKCE-YNSCGKPHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 0.4721

PSA 27.09

MR 46.3197

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.33948

PM7_Total_Energy_ev -1401.61937

PM7_Electronic_Energy_ev -7776.81787

PM7_Dipole_Debye 1.06349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.945

PM7_LUMO_Energy_ev -4.119

PM7_COSMO_Area_square_ang 164.49

PM7_COSMO_Volue_cubic_ang 162.85

PM7_Electron_Affinity_ev 4.119

PM7_Ionization_Energy_ev 13.945

PM7_Energy_Gap_ev 9.826

PM7_Global_Hardness_ev 4.913

PM7_Global_Softness_ev 0.2035416242621616

PM7_Chemical_Potential_ev -9.032

PM7_Electronigativity_ev 9.032

PM7_Back_Donation_Energy_ev -1.22825

PM7_Electrophilicity_ev 8.30215998371667

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

SMILES C12=[NH+]CCCN1CCC2

Canonical_SMILES C1C[NH]=C2N(C1)CCC2

InChI 1/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2/p+1/fC7H13N2/h8H/q+1

InChI_3D 1S/C7H13N2/c1-3-7-8-4-2-6-9(7)5-1/h8H,1-6H2

AuxInfo 1/1/N:3,4,2,5,6,7,1,8,9/F:m/rA:22nCCCCCCCN+NHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;d1s5;s1s6s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/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;.8677,-2.0037,0;

Duplicates ChEBI183972_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p7.sdf

Formula	C₇H₁₃N₂
MW	125.19
InChIKey	SGUVLZREKBPKCE-YNSCGKPHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	0.4721
PSA	27.09
MR	46.3197
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.33948
PM7_Total_Energy_ev	-1401.61937
PM7_Electronic_Energy_ev	-7776.81787
PM7_Dipole_Debye	1.06349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.945
PM7_LUMO_Energy_ev	-4.119
PM7_COSMO_Area_square_ang	164.49
PM7_COSMO_Volue_cubic_ang	162.85
PM7_Electron_Affinity_ev	4.119
PM7_Ionization_Energy_ev	13.945
PM7_Energy_Gap_ev	9.826
PM7_Global_Hardness_ev	4.913
PM7_Global_Softness_ev	0.2035416242621616
PM7_Chemical_Potential_ev	-9.032
PM7_Electronigativity_ev	9.032
PM7_Back_Donation_Energy_ev	-1.22825
PM7_Electrophilicity_ev	8.30215998371667
OPENEYE_Name	2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidin-1-ium
SMILES	C12=[NH+]CCCN1CCC2
Canonical_SMILES	C1C[NH]=C2N(C1)CCC2
InChI	1/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2/p+1/fC7H13N2/h8H/q+1
InChI_3D	1S/C7H13N2/c1-3-7-8-4-2-6-9(7)5-1/h8H,1-6H2
AuxInfo	1/1/N:3,4,2,5,6,7,1,8,9/F:m/rA:22nCCCCCCCN+NHHHHHHHHHHHHH/rB:s1;s2;;s4;s3;s4;d1s5;s1s6s7;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;/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;.8677,-2.0037,0;
Duplicates	ChEBI183972_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183972_p7.sdf