CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01884_p7 (2122)

Formula C₉H₁₉N₂O

MW 171.26

InChIKey IHBAVXVTGLANPI-ZPIOHQIFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP -0.1868

PSA 47.95

MR 54.2391

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.874

PM7_Total_Energy_ev -2023.96057

PM7_Electronic_Energy_ev -12782.07768

PM7_Dipole_Debye 8.15241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.99

PM7_LUMO_Energy_ev -3.823

PM7_COSMO_Area_square_ang 215.23

PM7_COSMO_Volue_cubic_ang 235.48

PM7_Electron_Affinity_ev 3.823

PM7_Ionization_Energy_ev 12.99

PM7_Energy_Gap_ev 9.167

PM7_Global_Hardness_ev 4.5835

PM7_Global_Softness_ev 0.21817388458601505

PM7_Chemical_Potential_ev -8.4065

PM7_Electronigativity_ev 8.4065

PM7_Back_Donation_Energy_ev -1.145875

PM7_Electrophilicity_ev 7.70909155121632

OPENEYE_Name [(1~{S})-2-methyl-1-(pyrrolidine-1-carbonyl)propyl]ammonium

SMILES C(=O)(C(C(C)C)[NH3+])N1CCCC1

Canonical_SMILES [NH3+][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/p+1/fC9H19N2O/h10H/q+1

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

AuxInfo 1/1/N:6,7,2,3,4,5,9,8,1,11,10,12/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:31cCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s11;/rC:.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1011,4.0386,0;-1.733,2.6732,0;-.3675,3.0413,0;-1.2343,3.54,0;.5008,1.5426,0;.1312,3.9081,0;1.3645,3.0439,0;.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;-1.8518,4.472,0;-2.3504,3.6052,0;-2.5345,4.288,0;-1.2996,2.4238,0;-2.1664,2.9225,0;-1.9823,2.2398,0;-.6169,2.6079,0;-.985,3.9733,0;.5646,3.6587,0;.3805,4.3415,0;-.3022,4.1574,0;

Duplicates DB01884_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p7.sdf

Formula	C₉H₁₉N₂O
MW	171.26
InChIKey	IHBAVXVTGLANPI-ZPIOHQIFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	-0.1868
PSA	47.95
MR	54.2391
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.874
PM7_Total_Energy_ev	-2023.96057
PM7_Electronic_Energy_ev	-12782.07768
PM7_Dipole_Debye	8.15241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.99
PM7_LUMO_Energy_ev	-3.823
PM7_COSMO_Area_square_ang	215.23
PM7_COSMO_Volue_cubic_ang	235.48
PM7_Electron_Affinity_ev	3.823
PM7_Ionization_Energy_ev	12.99
PM7_Energy_Gap_ev	9.167
PM7_Global_Hardness_ev	4.5835
PM7_Global_Softness_ev	0.21817388458601505
PM7_Chemical_Potential_ev	-8.4065
PM7_Electronigativity_ev	8.4065
PM7_Back_Donation_Energy_ev	-1.145875
PM7_Electrophilicity_ev	7.70909155121632
OPENEYE_Name	[(1~{S})-2-methyl-1-(pyrrolidine-1-carbonyl)propyl]ammonium
SMILES	C(=O)(C(C(C)C)[NH3+])N1CCCC1
Canonical_SMILES	[NH3+][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/p+1/fC9H19N2O/h10H/q+1
InChI_3D	1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:6,7,2,3,4,5,9,8,1,11,10,12/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:31cCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/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;s11;/rC:.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1011,4.0386,0;-1.733,2.6732,0;-.3675,3.0413,0;-1.2343,3.54,0;.5008,1.5426,0;.1312,3.9081,0;1.3645,3.0439,0;.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;-1.8518,4.472,0;-2.3504,3.6052,0;-2.5345,4.288,0;-1.2996,2.4238,0;-2.1664,2.9225,0;-1.9823,2.2398,0;-.6169,2.6079,0;-.985,3.9733,0;.5646,3.6587,0;.3805,4.3415,0;-.3022,4.1574,0;
Duplicates	DB01884_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01884_p7.sdf