CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42683_p7 (13161)

Formula C₁₄H₂₃N₂O₃

MW 267.35

InChIKey KHLOMLBNZUMIHX-IPMKKXHONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP -1.3057

PSA 89.33

MR 77.2045

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.92798

PM7_Total_Energy_ev -3281.92126

PM7_Electronic_Energy_ev -24196.9315

PM7_Dipole_Debye 1.99091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.74

PM7_LUMO_Energy_ev -3.644

PM7_COSMO_Area_square_ang 293.98

PM7_COSMO_Volue_cubic_ang 336.08

PM7_Electron_Affinity_ev 3.644

PM7_Ionization_Energy_ev 12.74

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -8.192

PM7_Electronigativity_ev 8.192

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 7.3778434476693056

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-methyl-pyrrolidin-2-yl]methyl-[(1~{R})-2-hydroxy-1-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(CO)[NH2+]CC2C(C(C(N2)C)O)O

Canonical_SMILES OC[C@@H](c1ccccc1)[NH2+]C[C@H]1N[C@@H]([C@@H]([C@@H]1O)O)C

InChI 1/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/p+1/fC14H23N2O3/h15H/q+1

InChI_3D 1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/p+1/t9-,11-,12+,13+,14-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,5,12,13,9,6,10,14,7,8,16,15,19,17,18/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;;s6s13;s9s10;s12s14;s7;s8;s13;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s16;/rC:-.0628,6.0811,0;.8023,6.5827,0;-.0668,5.081,0;1.6723,6.0791,0;.8032,4.5775,0;1.6771,5.074,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.1899,2.4664,0;3.6927,5.0629,0;3.1918,4.1974,0;.5008,1.5426,0;2.6908,3.3319,0;.1814,-1.7406,0;2.7127,-.3666,0;4.1936,5.9284,0;-.4956,6.3315,0;.8021,7.0827,0;-.5005,4.8321,0;2.1048,6.33,0;.8012,4.0775,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;3.6245,3.9469,0;.5,2.0426,0;2.2581,3.5824,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.9441,6.3617,0;3.1236,3.0814,0;

Duplicates ChEBI42683_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p7.sdf

Formula	C₁₄H₂₃N₂O₃
MW	267.35
InChIKey	KHLOMLBNZUMIHX-IPMKKXHONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	-1.3057
PSA	89.33
MR	77.2045
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.92798
PM7_Total_Energy_ev	-3281.92126
PM7_Electronic_Energy_ev	-24196.9315
PM7_Dipole_Debye	1.99091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.74
PM7_LUMO_Energy_ev	-3.644
PM7_COSMO_Area_square_ang	293.98
PM7_COSMO_Volue_cubic_ang	336.08
PM7_Electron_Affinity_ev	3.644
PM7_Ionization_Energy_ev	12.74
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-8.192
PM7_Electronigativity_ev	8.192
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	7.3778434476693056
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-methyl-pyrrolidin-2-yl]methyl-[(1~{R})-2-hydroxy-1-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(CO)[NH2+]CC2C(C(C(N2)C)O)O
Canonical_SMILES	OC[C@@H](c1ccccc1)[NH2+]C[C@H]1N[C@@H]([C@@H]([C@@H]1O)O)C
InChI	1/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/p+1/fC14H23N2O3/h15H/q+1
InChI_3D	1S/C14H22N2O3/c1-9-13(18)14(19)11(16-9)7-15-12(8-17)10-5-3-2-4-6-10/h2-6,9,11-19H,7-8H2,1H3/p+1/t9-,11-,12+,13+,14-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,5,12,13,9,6,10,14,7,8,16,15,19,17,18/E:(3,4)(5,6)/F:m/E:m/rA:42cCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;;s6s13;s9s10;s12s14;s7;s8;s13;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s16;/rC:-.0628,6.0811,0;.8023,6.5827,0;-.0668,5.081,0;1.6723,6.0791,0;.8032,4.5775,0;1.6771,5.074,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;2.1899,2.4664,0;3.6927,5.0629,0;3.1918,4.1974,0;.5008,1.5426,0;2.6908,3.3319,0;.1814,-1.7406,0;2.7127,-.3666,0;4.1936,5.9284,0;-.4956,6.3315,0;.8021,7.0827,0;-.5005,4.8321,0;2.1048,6.33,0;.8012,4.0775,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;1.7572,2.7169,0;2.6227,2.216,0;3.2599,5.3134,0;4.1254,4.8124,0;3.6245,3.9469,0;.5,2.0426,0;2.2581,3.5824,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.9441,6.3617,0;3.1236,3.0814,0;
Duplicates	ChEBI42683_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042500-0000042749/ChEBI42683_p7.sdf