CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186646_t0 (101151)

Formula C₁₀H₂₁N₃O₂

MW 215.29

InChIKey KAJAFGMERLXELG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.31

logP 0.4963

PSA 43.78

MR 66.9635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.28597

PM7_Total_Energy_ev -2659.38255

PM7_Electronic_Energy_ev -18272.42568

PM7_Dipole_Debye 4.56176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev 1.051

PM7_COSMO_Area_square_ang 248.97

PM7_COSMO_Volue_cubic_ang 285.13

PM7_Electron_Affinity_ev -1.051

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 9.604

PM7_Global_Hardness_ev 4.802

PM7_Global_Softness_ev 0.20824656393169513

PM7_Chemical_Potential_ev -3.751

PM7_Electronigativity_ev 3.751

PM7_Back_Donation_Energy_ev -1.2005

PM7_Electrophilicity_ev 1.4650146813827571

OPENEYE_Name ~{N},~{N}-diethyl-4-methyl-4-oxido-piperazin-4-ium-1-carboxamide

SMILES C(=O)(N1CC[N+](CC1)(C)[O-])N(CC)CC

Canonical_SMILES CCN(C(=O)N1CC[N+](CC1)(C)O)CC

InChI 1/C10H21N3O2/c1-4-11(5-2)10(14)12-6-8-13(3,15)9-7-12/h4-9H2,1-3H3

InChI_3D 1S/C10H22N3O2/c1-4-11(5-2)10(14)12-6-8-13(3,15)9-7-12/h15H,4-9H2,1-3H3/q+1

AuxInfo 1/0/N:6,7,8,9,10,2,3,4,5,1,12,11,13,15,14/E:(1,2)(4,5)(6,7)(8,9)/CRV:13+1,15-1/rA:36nCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s6;s7;s1s2s3;s1s9s10;s4s5s8;s13;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;3.4655,-.9976,0;-.2601,2.851,0;1.7334,-2.9976,0;2.5995,-1.4976,0;.8674,-.4976,0;1.7334,-1.9976,0;.8674,1.5126,0;1.5117,2.2774,0;.0014,-1.9976,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.2334,-3.9976,0;2.2334,-3.9976,0;1.7334,-4.4976,0;3.7155,-1.4306,0;3.2155,-.5646,0;3.8985,-.7476,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.2334,-2.9976,0;1.2334,-2.9976,0;2.8495,-1.9306,0;2.3495,-1.0646,0;

Duplicates ChEBI186646_t0;ChEBI186646_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186646_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186646_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186646_t0.sdf

Formula	C₁₀H₂₁N₃O₂
MW	215.29
InChIKey	KAJAFGMERLXELG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.31
logP	0.4963
PSA	43.78
MR	66.9635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.28597
PM7_Total_Energy_ev	-2659.38255
PM7_Electronic_Energy_ev	-18272.42568
PM7_Dipole_Debye	4.56176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	1.051
PM7_COSMO_Area_square_ang	248.97
PM7_COSMO_Volue_cubic_ang	285.13
PM7_Electron_Affinity_ev	-1.051
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	9.604
PM7_Global_Hardness_ev	4.802
PM7_Global_Softness_ev	0.20824656393169513
PM7_Chemical_Potential_ev	-3.751
PM7_Electronigativity_ev	3.751
PM7_Back_Donation_Energy_ev	-1.2005
PM7_Electrophilicity_ev	1.4650146813827571
OPENEYE_Name	~{N},~{N}-diethyl-4-methyl-4-oxido-piperazin-4-ium-1-carboxamide
SMILES	C(=O)(N1CC[N+](CC1)(C)[O-])N(CC)CC
Canonical_SMILES	CCN(C(=O)N1CC[N+](CC1)(C)O)CC
InChI	1/C10H21N3O2/c1-4-11(5-2)10(14)12-6-8-13(3,15)9-7-12/h4-9H2,1-3H3
InChI_3D	1S/C10H22N3O2/c1-4-11(5-2)10(14)12-6-8-13(3,15)9-7-12/h15H,4-9H2,1-3H3/q+1
AuxInfo	1/0/N:6,7,8,9,10,2,3,4,5,1,12,11,13,15,14/E:(1,2)(4,5)(6,7)(8,9)/CRV:13+1,15-1/rA:36nCCCCCCCCCCNNN+O-OHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s6;s7;s1s2s3;s1s9s10;s4s5s8;s13;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;3.4655,-.9976,0;-.2601,2.851,0;1.7334,-2.9976,0;2.5995,-1.4976,0;.8674,-.4976,0;1.7334,-1.9976,0;.8674,1.5126,0;1.5117,2.2774,0;.0014,-1.9976,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.2334,-3.9976,0;2.2334,-3.9976,0;1.7334,-4.4976,0;3.7155,-1.4306,0;3.2155,-.5646,0;3.8985,-.7476,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.2334,-2.9976,0;1.2334,-2.9976,0;2.8495,-1.9306,0;2.3495,-1.0646,0;
Duplicates	ChEBI186646_t0;ChEBI186646_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186646_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186646_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186646_t0.sdf