CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189194_s0_p7 (103446)

Formula C₉H₁₉N₂

MW 155.26

InChIKey YLBWRMSQRFEIEB-GBBDLAEPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.3151

PSA 19.85

MR 55.6394

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.10371

PM7_Total_Energy_ev -1727.84138

PM7_Electronic_Energy_ev -10878.95811

PM7_Dipole_Debye 10.22088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.201

PM7_LUMO_Energy_ev -3.717

PM7_COSMO_Area_square_ang 209.06

PM7_COSMO_Volue_cubic_ang 219.22

PM7_Electron_Affinity_ev 3.717

PM7_Ionization_Energy_ev 12.201

PM7_Energy_Gap_ev 8.484

PM7_Global_Hardness_ev 4.242

PM7_Global_Softness_ev 0.23573785950023574

PM7_Chemical_Potential_ev -7.959

PM7_Electronigativity_ev 7.959

PM7_Back_Donation_Energy_ev -1.0605

PM7_Electrophilicity_ev 7.466487623762376

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

SMILES C1CCN(C1)CC2CCC[NH2+]2

Canonical_SMILES C1CCN(C1)C[C@H]1[NH2+]CCC1

InChI 1/C9H18N2/c1-2-7-11(6-1)8-9-4-3-5-10-9/h9-10H,1-8H2/p+1/fC9H19N2/h10H/q+1

InChI_3D 1S/C9H18N2/c1-2-7-11(6-1)8-9-4-3-5-10-9/h9-10H,1-8H2/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,11/E:(1,2)(6,7)/F:m/E:m/rA:30cCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s1;s2;s4;s8;s5s8;s6s7s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;1.0015,0,0;1.1542,5.7752,0;.2882,5.2722,0;1.8973,5.1061,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;.4993,2.5426,0;1.4959,4.1898,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.8596,6.1792,0;1.5255,6.1101,0;-.1872,5.1173,0;.084,5.7287,0;2.1904,5.5112,0;2.3313,4.8579,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.0006,4.2399,0;.9993,2.5434,0;-.0007,2.5418,0;1.9722,4.0375,0;1.3937,3.7004,0;

Duplicates ChEBI189194_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189194_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189194_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189194_s0_p7.sdf

Formula	C₉H₁₉N₂
MW	155.26
InChIKey	YLBWRMSQRFEIEB-GBBDLAEPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.3151
PSA	19.85
MR	55.6394
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.10371
PM7_Total_Energy_ev	-1727.84138
PM7_Electronic_Energy_ev	-10878.95811
PM7_Dipole_Debye	10.22088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.201
PM7_LUMO_Energy_ev	-3.717
PM7_COSMO_Area_square_ang	209.06
PM7_COSMO_Volue_cubic_ang	219.22
PM7_Electron_Affinity_ev	3.717
PM7_Ionization_Energy_ev	12.201
PM7_Energy_Gap_ev	8.484
PM7_Global_Hardness_ev	4.242
PM7_Global_Softness_ev	0.23573785950023574
PM7_Chemical_Potential_ev	-7.959
PM7_Electronigativity_ev	7.959
PM7_Back_Donation_Energy_ev	-1.0605
PM7_Electrophilicity_ev	7.466487623762376
OPENEYE_Name	1-[[(2~{S})-pyrrolidin-1-ium-2-yl]methyl]pyrrolidine
SMILES	C1CCN(C1)CC2CCC[NH2+]2
Canonical_SMILES	C1CCN(C1)C[C@H]1[NH2+]CCC1
InChI	1/C9H18N2/c1-2-7-11(6-1)8-9-4-3-5-10-9/h9-10H,1-8H2/p+1/fC9H19N2/h10H/q+1
InChI_3D	1S/C9H18N2/c1-2-7-11(6-1)8-9-4-3-5-10-9/h9-10H,1-8H2/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,11/E:(1,2)(6,7)/F:m/E:m/rA:30cCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s1;s2;s4;s8;s5s8;s6s7s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;1.0015,0,0;1.1542,5.7752,0;.2882,5.2722,0;1.8973,5.1061,0;-.3065,.9518,0;1.3133,.9518,0;.4966,4.2926,0;.4993,2.5426,0;1.4959,4.1898,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.8596,6.1792,0;1.5255,6.1101,0;-.1872,5.1173,0;.084,5.7287,0;2.1904,5.5112,0;2.3313,4.8579,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.0006,4.2399,0;.9993,2.5434,0;-.0007,2.5418,0;1.9722,4.0375,0;1.3937,3.7004,0;
Duplicates	ChEBI189194_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189194_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189194_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189194_s0_p7.sdf