CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6800_p7 (3064)

Formula C₁₃H₂₂NO₄

MW 256.32

InChIKey YZFJTFVPCWEPND-CDXGQTGHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 0.2147

PSA 71.2

MR 71.2853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.43573

PM7_Total_Energy_ev -3254.73728

PM7_Electronic_Energy_ev -23310.1163

PM7_Dipole_Debye 12.63311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.265

PM7_LUMO_Energy_ev -4.017

PM7_COSMO_Area_square_ang 280.22

PM7_COSMO_Volue_cubic_ang 316.13

PM7_Electron_Affinity_ev 4.017

PM7_Ionization_Energy_ev 12.265

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -8.141

PM7_Electronigativity_ev 8.141

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 8.035388094083414

OPENEYE_Name [(1~{R},5~{S},6~{R},7~{S})-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (~{E})-2-methylbut-2-enoate

SMILES C(=C(C(=O)OC1CC2C(C(C(C1)[NH+]2C)O)O)C)C

Canonical_SMILES C/C=C(/C(=O)O[C@@H]1C[C@H]2[C@H]([C@H]([C@@H](C1)[N@@H+]2C)O)O)C

InChI 1/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/p+1/fC13H22NO4/h14H/q+1

InChI_3D 1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/p+1/b7-4+/t8-,9+,10-,11-,12+

AuxInfo 1/1/N:11,12,13,1,4,5,2,8,6,7,9,10,3,14,16,17,15,18/E:(5,6)(9,10)(11,12)(15,16)/F:m/E:m/rA:40cCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;s4;s5;s4s5;s6;s7s9;s1;s2;;s6s7s13;d3;s9;s10;s3s8;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s14;/rC:3.2349,1.239,0;2.605,.4623,0;1.6175,.6195,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-3.2953,1.6952,0;-3.668,.7672,0;4.2225,1.0818,0;2.9627,-.4715,0;-2.8595,4.2911,0;-1.9728,3.8288,0;1.2598,1.5533,0;-4.2884,1.8127,0;-3.5365,-.2241,0;.9876,-.1572,0;3.0561,1.7059,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-3.3682,2.1899,0;-4.1641,.8295,0;4.1439,.588,0;4.3011,1.5756,0;4.7163,1.0032,0;2.4958,-.6504,0;3.4296,-.2927,0;3.1415,-.9385,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.3029,4.5223,0;-4.4858,2.2721,0;-3.0744,-.415,0;-1.5826,4.1415,0;

Duplicates ChEBI6800_p7;ChEBI182398_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6800_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6800_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6800_p7.sdf

Formula	C₁₃H₂₂NO₄
MW	256.32
InChIKey	YZFJTFVPCWEPND-CDXGQTGHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	0.2147
PSA	71.2
MR	71.2853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.43573
PM7_Total_Energy_ev	-3254.73728
PM7_Electronic_Energy_ev	-23310.1163
PM7_Dipole_Debye	12.63311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.265
PM7_LUMO_Energy_ev	-4.017
PM7_COSMO_Area_square_ang	280.22
PM7_COSMO_Volue_cubic_ang	316.13
PM7_Electron_Affinity_ev	4.017
PM7_Ionization_Energy_ev	12.265
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-8.141
PM7_Electronigativity_ev	8.141
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	8.035388094083414
OPENEYE_Name	[(1~{R},5~{S},6~{R},7~{S})-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (~{E})-2-methylbut-2-enoate
SMILES	C(=C(C(=O)OC1CC2C(C(C(C1)[NH+]2C)O)O)C)C
Canonical_SMILES	C/C=C(/C(=O)O[C@@H]1C[C@H]2[C@H]([C@H]([C@@H](C1)[N@@H+]2C)O)O)C
InChI	1/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/p+1/fC13H22NO4/h14H/q+1
InChI_3D	1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/p+1/b7-4+/t8-,9+,10-,11-,12+
AuxInfo	1/1/N:11,12,13,1,4,5,2,8,6,7,9,10,3,14,16,17,15,18/E:(5,6)(9,10)(11,12)(15,16)/F:m/E:m/rA:40cCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;s4;s5;s4s5;s6;s7s9;s1;s2;;s6s7s13;d3;s9;s10;s3s8;s1;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s14;/rC:3.2349,1.239,0;2.605,.4623,0;1.6175,.6195,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-3.2953,1.6952,0;-3.668,.7672,0;4.2225,1.0818,0;2.9627,-.4715,0;-2.8595,4.2911,0;-1.9728,3.8288,0;1.2598,1.5533,0;-4.2884,1.8127,0;-3.5365,-.2241,0;.9876,-.1572,0;3.0561,1.7059,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-3.3682,2.1899,0;-4.1641,.8295,0;4.1439,.588,0;4.3011,1.5756,0;4.7163,1.0032,0;2.4958,-.6504,0;3.4296,-.2927,0;3.1415,-.9385,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.3029,4.5223,0;-4.4858,2.2721,0;-3.0744,-.415,0;-1.5826,4.1415,0;
Duplicates	ChEBI6800_p7;ChEBI182398_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6800_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6800_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6800_p7.sdf