CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01884_p0 (2121)

Formula C₉H₁₈N₂O

MW 170.25

InChIKey IHBAVXVTGLANPI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.2303

PSA 46.33

MR 52.9814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.64438

PM7_Total_Energy_ev -2016.86427

PM7_Electronic_Energy_ev -12478.94794

PM7_Dipole_Debye 4.56076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.284

PM7_LUMO_Energy_ev 1.231

PM7_COSMO_Area_square_ang 214.67

PM7_COSMO_Volue_cubic_ang 234.28

PM7_Electron_Affinity_ev -1.231

PM7_Ionization_Energy_ev 9.284

PM7_Energy_Gap_ev 10.515

PM7_Global_Hardness_ev 5.2575

PM7_Global_Softness_ev 0.1902044698050404

PM7_Chemical_Potential_ev -4.0265

PM7_Electronigativity_ev 4.0265

PM7_Back_Donation_Energy_ev -1.314375

PM7_Electrophilicity_ev 1.541864217784118

OPENEYE_Name (2~{S})-2-amino-3-methyl-1-pyrrolidin-1-yl-butan-1-one

SMILES C(=O)(C(C(C)C)N)N1CCCC1

Canonical_SMILES N[C@H](C(=O)N1CCCC1)C(C)C

InChI 1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3

InChI_3D 1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:6,7,2,3,4,5,9,8,1,11,10,12/E:(1,2)(3,4)(5,6)/rA:30cCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s1;s6s7s8;s1s4s5;s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;/rC:.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.73,3.43,0;3.0939,4.7966,0;1.3634,3.7939,0;2.2286,4.2952,0;.5008,1.5426,0;.8621,4.6592,0;-.3687,3.7913,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.2973,3.1793,0;3.1626,3.6806,0;2.9806,2.9974,0;3.3446,4.3639,0;2.8432,5.2292,0;3.5265,5.0472,0;1.614,3.3613,0;1.978,4.7279,0;.3621,4.6584,0;1.1114,5.0926,0;

Duplicates DB01884_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p0.sdf

Formula	C₉H₁₈N₂O
MW	170.25
InChIKey	IHBAVXVTGLANPI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.2303
PSA	46.33
MR	52.9814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.64438
PM7_Total_Energy_ev	-2016.86427
PM7_Electronic_Energy_ev	-12478.94794
PM7_Dipole_Debye	4.56076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.284
PM7_LUMO_Energy_ev	1.231
PM7_COSMO_Area_square_ang	214.67
PM7_COSMO_Volue_cubic_ang	234.28
PM7_Electron_Affinity_ev	-1.231
PM7_Ionization_Energy_ev	9.284
PM7_Energy_Gap_ev	10.515
PM7_Global_Hardness_ev	5.2575
PM7_Global_Softness_ev	0.1902044698050404
PM7_Chemical_Potential_ev	-4.0265
PM7_Electronigativity_ev	4.0265
PM7_Back_Donation_Energy_ev	-1.314375
PM7_Electrophilicity_ev	1.541864217784118
OPENEYE_Name	(2~{S})-2-amino-3-methyl-1-pyrrolidin-1-yl-butan-1-one
SMILES	C(=O)(C(C(C)C)N)N1CCCC1
Canonical_SMILES	N[C@H](C(=O)N1CCCC1)C(C)C
InChI	1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3
InChI_3D	1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:6,7,2,3,4,5,9,8,1,11,10,12/E:(1,2)(3,4)(5,6)/rA:30cCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s1;s6s7s8;s1s4s5;s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;/rC:.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.73,3.43,0;3.0939,4.7966,0;1.3634,3.7939,0;2.2286,4.2952,0;.5008,1.5426,0;.8621,4.6592,0;-.3687,3.7913,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.2973,3.1793,0;3.1626,3.6806,0;2.9806,2.9974,0;3.3446,4.3639,0;2.8432,5.2292,0;3.5265,5.0472,0;1.614,3.3613,0;1.978,4.7279,0;.3621,4.6584,0;1.1114,5.0926,0;
Duplicates	DB01884_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p0.sdf