CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27592_p7 (7706)

Formula C₆H₁₀N₂O₂

MW 142.16

InChIKey WQXNXVUDBPYKBA-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.95

logP -0.1701

PSA 73.18

MR 45.3042

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.0459

PM7_Total_Energy_ev -1834.39613

PM7_Electronic_Energy_ev -9093.03273

PM7_Dipole_Debye 14.78228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 169.77

PM7_COSMO_Volue_cubic_ang 167.2

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -4.748

PM7_Electronigativity_ev 4.748

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 2.8214648310387984

OPENEYE_Name (4~{S})-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-4-carboxylate

SMILES C1(=[NH+]C(CCN1)C(=O)[O-])C

Canonical_SMILES OC(=O)[C@@H]1CCNC(=[NH]1)C

InChI 1/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7-8H

InChI_3D 1S/C6H11N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5,7-8H,2-3H2,1H3,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:6,3,4,1,5,2,8,7,9,10/E:(9,10)/F:m/E:m/rA:20cCCCCCCN+NOO-HHHHHHHHHH/rB:;;s3;s2s3;s1;d1s5;s1s4;d2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;s7;/rC:1.7348,1.0051,0;1.991,-1.8392,0;;0,1.0051,0;.8674,-.4976,0;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;1.6482,-2.7786,0;2.976,-1.6665,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;3.0041,2.3095,0;3.5016,1.442,0;3.6866,2.1245,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates ChEBI27592_p7;ChEBI58515;ChEBI63475_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p7.sdf

Formula	C₆H₁₀N₂O₂
MW	142.16
InChIKey	WQXNXVUDBPYKBA-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.95
logP	-0.1701
PSA	73.18
MR	45.3042
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.0459
PM7_Total_Energy_ev	-1834.39613
PM7_Electronic_Energy_ev	-9093.03273
PM7_Dipole_Debye	14.78228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	169.77
PM7_COSMO_Volue_cubic_ang	167.2
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-4.748
PM7_Electronigativity_ev	4.748
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	2.8214648310387984
OPENEYE_Name	(4~{S})-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-4-carboxylate
SMILES	C1(=[NH+]C(CCN1)C(=O)[O-])C
Canonical_SMILES	OC(=O)[C@@H]1CCNC(=[NH]1)C
InChI	1/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7-8H
InChI_3D	1S/C6H11N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5,7-8H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:6,3,4,1,5,2,8,7,9,10/E:(9,10)/F:m/E:m/rA:20cCCCCCCN+NOO-HHHHHHHHHH/rB:;;s3;s2s3;s1;d1s5;s1s4;d2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s8;s7;/rC:1.7348,1.0051,0;1.991,-1.8392,0;;0,1.0051,0;.8674,-.4976,0;3.2529,1.8757,0;1.7348,0,0;.8674,1.5126,0;1.6482,-2.7786,0;2.976,-1.6665,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;.5464,-.8809,0;3.0041,2.3095,0;3.5016,1.442,0;3.6866,2.1245,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	ChEBI27592_p7;ChEBI58515;ChEBI63475_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27592_p7.sdf