CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194209_s0_p7 (107494)

Formula C₉H₁₇N₂O₂

MW 185.25

InChIKey YNKZAYMCRFZUNL-SKZZIICWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP -0.0468

PSA 57.18

MR 55.2391

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.38428

PM7_Total_Energy_ev -2291.11634

PM7_Electronic_Energy_ev -13732.52017

PM7_Dipole_Debye 16.60087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.646

PM7_LUMO_Energy_ev -3.968

PM7_COSMO_Area_square_ang 232.1

PM7_COSMO_Volue_cubic_ang 240.43

PM7_Electron_Affinity_ev 3.968

PM7_Ionization_Energy_ev 12.646

PM7_Energy_Gap_ev 8.678

PM7_Global_Hardness_ev 4.339

PM7_Global_Softness_ev 0.23046784973496198

PM7_Chemical_Potential_ev -8.307

PM7_Electronigativity_ev 8.307

PM7_Back_Donation_Energy_ev -1.08475

PM7_Electrophilicity_ev 7.951860912652685

OPENEYE_Name [(3~{S})-1-allyloxycarbonyl-3-piperidyl]ammonium

SMILES C=CCOC(=O)N1CCCC(C1)[NH3+]

Canonical_SMILES C=CCOC(=O)N1CCC[C@@H](C1)[NH3+]

InChI 1/C9H16N2O2/c1-2-6-13-9(12)11-5-3-4-8(10)7-11/h2,8H,1,3-7,10H2/p+1/fC9H17N2O2/h10H/q+1

InChI_3D 1S/C9H16N2O2/c1-2-6-13-9(12)11-5-3-4-8(10)7-11/h2,8H,1,3-7,10H2/p+1/t8-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,9,7,8,3,11,10,12,13/F:m/rA:30cCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;;s5s7;s2;s3s6s7;s8;d3;s3s9;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;/rC:0,6.0104,0;-.866,5.5104,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.866,4.5104,0;0,2.0104,0;2.5912,.7997,0;.866,3.5104,0;-.866,3.5104,0;0,6.5104,0;.433,5.7604,0;-1.299,5.7604,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.366,4.5104,0;-1.366,4.5104,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;

Duplicates ChEBI194209_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p7.sdf

Formula	C₉H₁₇N₂O₂
MW	185.25
InChIKey	YNKZAYMCRFZUNL-SKZZIICWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	-0.0468
PSA	57.18
MR	55.2391
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.38428
PM7_Total_Energy_ev	-2291.11634
PM7_Electronic_Energy_ev	-13732.52017
PM7_Dipole_Debye	16.60087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.646
PM7_LUMO_Energy_ev	-3.968
PM7_COSMO_Area_square_ang	232.1
PM7_COSMO_Volue_cubic_ang	240.43
PM7_Electron_Affinity_ev	3.968
PM7_Ionization_Energy_ev	12.646
PM7_Energy_Gap_ev	8.678
PM7_Global_Hardness_ev	4.339
PM7_Global_Softness_ev	0.23046784973496198
PM7_Chemical_Potential_ev	-8.307
PM7_Electronigativity_ev	8.307
PM7_Back_Donation_Energy_ev	-1.08475
PM7_Electrophilicity_ev	7.951860912652685
OPENEYE_Name	[(3~{S})-1-allyloxycarbonyl-3-piperidyl]ammonium
SMILES	C=CCOC(=O)N1CCCC(C1)[NH3+]
Canonical_SMILES	C=CCOC(=O)N1CCC[C@@H](C1)[NH3+]
InChI	1/C9H16N2O2/c1-2-6-13-9(12)11-5-3-4-8(10)7-11/h2,8H,1,3-7,10H2/p+1/fC9H17N2O2/h10H/q+1
InChI_3D	1S/C9H16N2O2/c1-2-6-13-9(12)11-5-3-4-8(10)7-11/h2,8H,1,3-7,10H2/p+1/t8-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,9,7,8,3,11,10,12,13/F:m/rA:30cCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/rB:d1;;;s4;s4;;s5s7;s2;s3s6s7;s8;d3;s3s9;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;/rC:0,6.0104,0;-.866,5.5104,0;0,3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-.866,4.5104,0;0,2.0104,0;2.5912,.7997,0;.866,3.5104,0;-.866,3.5104,0;0,6.5104,0;.433,5.7604,0;-1.299,5.7604,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.366,4.5104,0;-1.366,4.5104,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;
Duplicates	ChEBI194209_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194209_s0_p7.sdf