CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03253_p7 (3534)

Formula C₅H₁₃N₂

MW 101.17

InChIKey AUKXFNABVHIUAC-JRMGGBESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.27

logP 0.9404

PSA 42.63

MR 34.4218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.89216

PM7_Total_Energy_ev -1155.42399

PM7_Electronic_Energy_ev -5778.53554

PM7_Dipole_Debye 5.95742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.476

PM7_LUMO_Energy_ev -3.918

PM7_COSMO_Area_square_ang 150.08

PM7_COSMO_Volue_cubic_ang 144.69

PM7_Electron_Affinity_ev 3.918

PM7_Ionization_Energy_ev 13.476

PM7_Energy_Gap_ev 9.558

PM7_Global_Hardness_ev 4.779

PM7_Global_Softness_ev 0.2092487968194183

PM7_Chemical_Potential_ev -8.697

PM7_Electronigativity_ev 8.697

PM7_Back_Donation_Energy_ev -1.19475

PM7_Electrophilicity_ev 7.913560263653484

OPENEYE_Name [(2~{S})-pyrrolidin-1-ium-2-yl]methanamine

SMILES C1CC([NH2+]C1)CN

Canonical_SMILES NC[C@@H]1CCC[NH2+]1

InChI 1/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/p+1/fC5H13N2/h7H/q+1

InChI_3D 1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/p+1/t5-/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,7,6/F:m/rA:20cCCCCCN+NHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s4;s5;s1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;2.6908,3.3319,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;.1654,1.9134,0;3.1908,3.3314,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates DB03253_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p7.sdf

Formula	C₅H₁₃N₂
MW	101.17
InChIKey	AUKXFNABVHIUAC-JRMGGBESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.27
logP	0.9404
PSA	42.63
MR	34.4218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.89216
PM7_Total_Energy_ev	-1155.42399
PM7_Electronic_Energy_ev	-5778.53554
PM7_Dipole_Debye	5.95742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.476
PM7_LUMO_Energy_ev	-3.918
PM7_COSMO_Area_square_ang	150.08
PM7_COSMO_Volue_cubic_ang	144.69
PM7_Electron_Affinity_ev	3.918
PM7_Ionization_Energy_ev	13.476
PM7_Energy_Gap_ev	9.558
PM7_Global_Hardness_ev	4.779
PM7_Global_Softness_ev	0.2092487968194183
PM7_Chemical_Potential_ev	-8.697
PM7_Electronigativity_ev	8.697
PM7_Back_Donation_Energy_ev	-1.19475
PM7_Electrophilicity_ev	7.913560263653484
OPENEYE_Name	[(2~{S})-pyrrolidin-1-ium-2-yl]methanamine
SMILES	C1CC([NH2+]C1)CN
Canonical_SMILES	NC[C@@H]1CCC[NH2+]1
InChI	1/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/p+1/fC5H13N2/h7H/q+1
InChI_3D	1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/p+1/t5-/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,7,6/F:m/rA:20cCCCCCN+NHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s4;s5;s1;s1;s2;s2;s3;s3;s4;s5;s5;s6;s7;s7;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;.5008,1.5426,0;2.6908,3.3319,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.6227,2.216,0;1.7572,2.7169,0;.1654,1.9134,0;3.1908,3.3314,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	DB03253_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03253_p7.sdf