CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08629_p0 (8245)

Formula C₁₃H₂₇N₃

MW 225.38

InChIKey SOQLOPQBSFMPNJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.0635

PSA 32.5

MR 76.7064

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.96877

PM7_Total_Energy_ev -2519.75572

PM7_Electronic_Energy_ev -19317.09481

PM7_Dipole_Debye 3.96131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev 2.467

PM7_COSMO_Area_square_ang 282.34

PM7_COSMO_Volue_cubic_ang 320.65

PM7_Electron_Affinity_ev -2.467

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 10.852

PM7_Global_Hardness_ev 5.426

PM7_Global_Softness_ev 0.18429782528566163

PM7_Chemical_Potential_ev -2.959

PM7_Electronigativity_ev 2.959

PM7_Back_Donation_Energy_ev -1.3565

PM7_Electrophilicity_ev 0.8068264835974935

OPENEYE_Name (2~{S})-1-[(1~{S},5~{S},8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-2~{H}-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methyl-pentan-2-amine

SMILES C1CC2N(C1)CCCN2CC(CC(C)C)N

Canonical_SMILES CC(C[C@@H](CN1CCCN2[C@H]1CCC2)N)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

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/t12-,13+/m0/s1

AuxInfo 1/0/N:8,9,1,3,2,4,5,6,10,11,12,13,7,16,14,15/E:(1,2)/rA:43cCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.1166,-3.9374,0;2.1171,-3.0714,0;

Duplicates DB08629_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p0.sdf

Formula	C₁₃H₂₇N₃
MW	225.38
InChIKey	SOQLOPQBSFMPNJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.0635
PSA	32.5
MR	76.7064
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.96877
PM7_Total_Energy_ev	-2519.75572
PM7_Electronic_Energy_ev	-19317.09481
PM7_Dipole_Debye	3.96131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	2.467
PM7_COSMO_Area_square_ang	282.34
PM7_COSMO_Volue_cubic_ang	320.65
PM7_Electron_Affinity_ev	-2.467
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	10.852
PM7_Global_Hardness_ev	5.426
PM7_Global_Softness_ev	0.18429782528566163
PM7_Chemical_Potential_ev	-2.959
PM7_Electronigativity_ev	2.959
PM7_Back_Donation_Energy_ev	-1.3565
PM7_Electrophilicity_ev	0.8068264835974935
OPENEYE_Name	(2~{S})-1-[(1~{S},5~{S},8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-2~{H}-pyrrolo[1,2-a]pyrimidin-1-yl]-4-methyl-pentan-2-amine
SMILES	C1CC2N(C1)CCCN2CC(CC(C)C)N
Canonical_SMILES	CC(C[C@@H](CN1CCCN2[C@H]1CCC2)N)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
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/t12-,13+/m0/s1
AuxInfo	1/0/N:8,9,1,3,2,4,5,6,10,11,12,13,7,16,14,15/E:(1,2)/rA:43cCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.1166,-3.9374,0;2.1171,-3.0714,0;
Duplicates	DB08629_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08629_p0.sdf