CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15960 (5302)

Formula C₉H₁₈NO₄

MW 204.25

InChIKey RDHQFKQIGNGIED-OCOYTKPSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 0.099

PSA 63.6

MR 50.8082

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.03803

PM7_Total_Energy_ev -2710.14605

PM7_Electronic_Energy_ev -16681.90208

PM7_Dipole_Debye 9.32202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.255

PM7_LUMO_Energy_ev -4.226

PM7_COSMO_Area_square_ang 238.21

PM7_COSMO_Volue_cubic_ang 266.25

PM7_Electron_Affinity_ev 4.226

PM7_Ionization_Energy_ev 14.255

PM7_Energy_Gap_ev 10.029

PM7_Global_Hardness_ev 5.0145

PM7_Global_Softness_ev 0.1994216771363047

PM7_Chemical_Potential_ev -9.2405

PM7_Electronigativity_ev 9.2405

PM7_Back_Donation_Energy_ev -1.253625

PM7_Electrophilicity_ev 8.513993444012364

OPENEYE_Name [(2~{R})-2-acetoxy-3-carboxy-propyl]-trimethyl-ammonium

SMILES C(=O)(C)OC(CC(=O)O)C[N+](C)(C)C

Canonical_SMILES OC(=O)C[C@H](C[N+](C)(C)C)OC(=O)C

InChI 1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/fC9H18NO4/h12H/q+1

InChI_3D 1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,1,9,2,10,11,12,13,14/E:(2,3,4)(12,13)/F:3,4,5,6,7,8,1,9,2,10,11,13,12,14/E:(2,3,4)/CRV:10+1,13-1/rA:32cCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s2;;s7s8;s4s5s6s8;d1;d2;s2;s1s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s13;/rC:;-2.5,-.134,0;-.5,-.866,0;-1.5,3.866,0;-.5,2.866,0;-2.5,2.866,0;-1.5,-.134,0;-1.5,1.866,0;-1.5,.866,0;-1.5,2.866,0;1,0,0;-3,-1,0;-3,.7321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-.5,3.366,0;-.5,2.366,0;0,2.866,0;-2.5,2.366,0;-2.5,3.366,0;-3,2.866,0;-1.5,-.634,0;-1,-.134,0;-2,1.866,0;-1,1.866,0;-2,.866,0;-3.5,.7321,0;

Duplicates ChEBI15960

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15960.sdf

Formula	C₉H₁₈NO₄
MW	204.25
InChIKey	RDHQFKQIGNGIED-OCOYTKPSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	0.099
PSA	63.6
MR	50.8082
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.03803
PM7_Total_Energy_ev	-2710.14605
PM7_Electronic_Energy_ev	-16681.90208
PM7_Dipole_Debye	9.32202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.255
PM7_LUMO_Energy_ev	-4.226
PM7_COSMO_Area_square_ang	238.21
PM7_COSMO_Volue_cubic_ang	266.25
PM7_Electron_Affinity_ev	4.226
PM7_Ionization_Energy_ev	14.255
PM7_Energy_Gap_ev	10.029
PM7_Global_Hardness_ev	5.0145
PM7_Global_Softness_ev	0.1994216771363047
PM7_Chemical_Potential_ev	-9.2405
PM7_Electronigativity_ev	9.2405
PM7_Back_Donation_Energy_ev	-1.253625
PM7_Electrophilicity_ev	8.513993444012364
OPENEYE_Name	[(2~{R})-2-acetoxy-3-carboxy-propyl]-trimethyl-ammonium
SMILES	C(=O)(C)OC(CC(=O)O)C[N+](C)(C)C
Canonical_SMILES	OC(=O)C[C@H](C[N+](C)(C)C)OC(=O)C
InChI	1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/fC9H18NO4/h12H/q+1
InChI_3D	1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,1,9,2,10,11,12,13,14/E:(2,3,4)(12,13)/F:3,4,5,6,7,8,1,9,2,10,11,13,12,14/E:(2,3,4)/CRV:10+1,13-1/rA:32cCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s2;;s7s8;s4s5s6s8;d1;d2;s2;s1s9;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s13;/rC:;-2.5,-.134,0;-.5,-.866,0;-1.5,3.866,0;-.5,2.866,0;-2.5,2.866,0;-1.5,-.134,0;-1.5,1.866,0;-1.5,.866,0;-1.5,2.866,0;1,0,0;-3,-1,0;-3,.7321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1,3.866,0;-2,3.866,0;-1.5,4.366,0;-.5,3.366,0;-.5,2.366,0;0,2.866,0;-2.5,2.366,0;-2.5,3.366,0;-3,2.866,0;-1.5,-.634,0;-1,-.134,0;-2,1.866,0;-1,1.866,0;-2,.866,0;-3.5,.7321,0;
Duplicates	ChEBI15960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15960.sdf