CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184275_p7 (99012)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey RQULWPSGQYZREI-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.12

logP -0.7753

PSA 83.4

MR 46.3629

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.66997

PM7_Total_Energy_ev -2551.73373

PM7_Electronic_Energy_ev -13944.75593

PM7_Dipole_Debye 10.05892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.331

PM7_LUMO_Energy_ev 0.567

PM7_COSMO_Area_square_ang 223.16

PM7_COSMO_Volue_cubic_ang 227.36

PM7_Electron_Affinity_ev -0.567

PM7_Ionization_Energy_ev 9.331

PM7_Energy_Gap_ev 9.898

PM7_Global_Hardness_ev 4.949

PM7_Global_Softness_ev 0.2020610224287735

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.23725

PM7_Electrophilicity_ev 1.939980198019802

OPENEYE_Name (2~{S})-2-azaniumyl-5-(1,3-dioxolan-2-yl)pentanoate

SMILES C(=O)(C(CCCC1OCCO1)[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CCCC1OCCO1)[NH3+]

InChI 1/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/f/h9H

InChI_3D 1S/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/p+1/t6-/m0/s1

AuxInfo 1/1/N:6,7,5,2,3,8,4,1,9,10,13,11,12/E:(4,5)(10,11)(12,13)/F:m/E:m/rA:28cCCCCCCCCN+OOOO-HHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s6;s1s7;s8;d1;s2s4;s3s4;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;/rC:4.5578,4.5623,0;;-.3065,.9519,0;1.3131,.9519,0;2.1896,2.4666,0;2.6905,3.3321,0;3.1914,4.1976,0;3.6922,5.0631,0;4.1931,5.9286,0;4.5568,3.5623,0;1.0014,0,0;.5007,1.5426,0;5.4243,5.0614,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;1.7569,2.717,0;2.6224,2.2161,0;2.2577,3.5825,0;3.1233,3.0816,0;2.7586,4.448,0;3.6241,3.9472,0;3.2595,5.3136,0;3.7604,6.1791,0;4.6259,5.6782,0;4.4436,6.3614,0;

Duplicates ChEBI184275_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p7.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	RQULWPSGQYZREI-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.12
logP	-0.7753
PSA	83.4
MR	46.3629
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.66997
PM7_Total_Energy_ev	-2551.73373
PM7_Electronic_Energy_ev	-13944.75593
PM7_Dipole_Debye	10.05892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.331
PM7_LUMO_Energy_ev	0.567
PM7_COSMO_Area_square_ang	223.16
PM7_COSMO_Volue_cubic_ang	227.36
PM7_Electron_Affinity_ev	-0.567
PM7_Ionization_Energy_ev	9.331
PM7_Energy_Gap_ev	9.898
PM7_Global_Hardness_ev	4.949
PM7_Global_Softness_ev	0.2020610224287735
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.23725
PM7_Electrophilicity_ev	1.939980198019802
OPENEYE_Name	(2~{S})-2-azaniumyl-5-(1,3-dioxolan-2-yl)pentanoate
SMILES	C(=O)(C(CCCC1OCCO1)[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CCCC1OCCO1)[NH3+]
InChI	1/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/f/h9H
InChI_3D	1S/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/p+1/t6-/m0/s1
AuxInfo	1/1/N:6,7,5,2,3,8,4,1,9,10,13,11,12/E:(4,5)(10,11)(12,13)/F:m/E:m/rA:28cCCCCCCCCN+OOOO-HHHHHHHHHHHHHHH/rB:;s2;;s4;s5;s6;s1s7;s8;d1;s2s4;s3s4;s1;s2;s2;s3;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;/rC:4.5578,4.5623,0;;-.3065,.9519,0;1.3131,.9519,0;2.1896,2.4666,0;2.6905,3.3321,0;3.1914,4.1976,0;3.6922,5.0631,0;4.1931,5.9286,0;4.5568,3.5623,0;1.0014,0,0;.5007,1.5426,0;5.4243,5.0614,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;1.7569,2.717,0;2.6224,2.2161,0;2.2577,3.5825,0;3.1233,3.0816,0;2.7586,4.448,0;3.6241,3.9472,0;3.2595,5.3136,0;3.7604,6.1791,0;4.6259,5.6782,0;4.4436,6.3614,0;
Duplicates	ChEBI184275_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184275_p7.sdf