CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08629_p7 (8246)

Formula C₁₃H₂₉N₃

MW 227.39

InChIKey SOQLOPQBSFMPNJ-ZKMOIGFCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 0.8606

PSA 35.32

MR 78.9268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 331.2097

PM7_Total_Energy_ev -2531.90529

PM7_Electronic_Energy_ev -20006.04111

PM7_Dipole_Debye 6.98734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.552

PM7_LUMO_Energy_ev -6.417

PM7_COSMO_Area_square_ang 282.28

PM7_COSMO_Volue_cubic_ang 325.49

PM7_Electron_Affinity_ev 6.417

PM7_Ionization_Energy_ev 16.552

PM7_Energy_Gap_ev 10.135

PM7_Global_Hardness_ev 5.0675

PM7_Global_Softness_ev 0.1973359644795264

PM7_Chemical_Potential_ev -11.4845

PM7_Electronigativity_ev 11.4845

PM7_Back_Donation_Energy_ev -1.266875

PM7_Electrophilicity_ev 13.01368922052294

OPENEYE_Name [(1~{S})-1-[[(1~{S},5~{S},8~{a}~{S})-2,3,4,5,6,7,8,8~{a}-octahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl]methyl]-3-methyl-butyl]ammonium

SMILES C1CC2[NH+](C1)CCCN2CC(CC(C)C)[NH3+]

Canonical_SMILES CC(C[C@@H](CN1CCC[N@H+]2[C@H]1CCC2)[NH3+])C

InChI 1/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/p+2/fC13H29N3/h14-15H/q+2

InChI_3D 1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/p+2/t12-,13+/m0/s1

AuxInfo 1/1/N:8,9,1,3,2,4,5,6,10,11,12,13,7,16,14,15/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;s2;;;;;s8s9s10;s10s11;s4s5s7;s6s7s11;s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s14;s16;/rC:3.2858,-.5036,0;2.6938,-1.3184,0;;2.6938,.311,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.1343,-5.5031,0;.8652,-6.5037,0;.8663,-4.5037,0;.8674,-2.5037,0;.8657,-5.5037,0;.8669,-3.5037,0;1.736,0,0;.868,-1.5037,0;1.8669,-3.5043,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;-.1701,-1.476,0;-.4925,-.9194,0;1.3035,-.7562,0;-.134,-5.0031,0;-.1345,-6.0031,0;-.6343,-5.5029,0;.3652,-6.5034,0;1.3652,-6.504,0;.8649,-7.0037,0;1.3663,-4.504,0;.3663,-4.5034,0;.3674,-2.5034,0;1.3674,-2.504,0;1.3657,-5.504,0;.3669,-3.5034,0;1.8666,-4.0043,0;1.8672,-3.0043,0;2.1405,-.2939,0;2.3669,-3.5045,0;

Duplicates DB08629_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p7.sdf

Formula	C₁₃H₂₉N₃
MW	227.39
InChIKey	SOQLOPQBSFMPNJ-ZKMOIGFCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	0.8606
PSA	35.32
MR	78.9268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	331.2097
PM7_Total_Energy_ev	-2531.90529
PM7_Electronic_Energy_ev	-20006.04111
PM7_Dipole_Debye	6.98734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.552
PM7_LUMO_Energy_ev	-6.417
PM7_COSMO_Area_square_ang	282.28
PM7_COSMO_Volue_cubic_ang	325.49
PM7_Electron_Affinity_ev	6.417
PM7_Ionization_Energy_ev	16.552
PM7_Energy_Gap_ev	10.135
PM7_Global_Hardness_ev	5.0675
PM7_Global_Softness_ev	0.1973359644795264
PM7_Chemical_Potential_ev	-11.4845
PM7_Electronigativity_ev	11.4845
PM7_Back_Donation_Energy_ev	-1.266875
PM7_Electrophilicity_ev	13.01368922052294
OPENEYE_Name	[(1~{S})-1-[[(1~{S},5~{S},8~{a}~{S})-2,3,4,5,6,7,8,8~{a}-octahydropyrrolo[1,2-a]pyrimidin-5-ium-1-yl]methyl]-3-methyl-butyl]ammonium
SMILES	C1CC2[NH+](C1)CCCN2CC(CC(C)C)[NH3+]
Canonical_SMILES	CC(C[C@@H](CN1CCC[N@H+]2[C@H]1CCC2)[NH3+])C
InChI	1/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/p+2/fC13H29N3/h14-15H/q+2
InChI_3D	1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/p+2/t12-,13+/m0/s1
AuxInfo	1/1/N:8,9,1,3,2,4,5,6,10,11,12,13,7,16,14,15/E:(1,2)/F:m/E:m/rA:45cCCCCCCCCCCCCCN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s3;s2;;;;;s8s9s10;s10s11;s4s5s7;s6s7s11;s13;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s14;s16;/rC:3.2858,-.5036,0;2.6938,-1.3184,0;;2.6938,.311,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.1343,-5.5031,0;.8652,-6.5037,0;.8663,-4.5037,0;.8674,-2.5037,0;.8657,-5.5037,0;.8669,-3.5037,0;1.736,0,0;.868,-1.5037,0;1.8669,-3.5043,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;2.4905,.7678,0;3.1268,.561,0;.5459,.8903,0;1.1901,.8903,0;-.1701,-1.476,0;-.4925,-.9194,0;1.3035,-.7562,0;-.134,-5.0031,0;-.1345,-6.0031,0;-.6343,-5.5029,0;.3652,-6.5034,0;1.3652,-6.504,0;.8649,-7.0037,0;1.3663,-4.504,0;.3663,-4.5034,0;.3674,-2.5034,0;1.3674,-2.504,0;1.3657,-5.504,0;.3669,-3.5034,0;1.8666,-4.0043,0;1.8672,-3.0043,0;2.1405,-.2939,0;2.3669,-3.5045,0;
Duplicates	DB08629_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p7.sdf