CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186991_p7 (101453)

Formula C₁₈H₂₆N₃O₃

MW 332.42

InChIKey GAWUJFVQGSLSSZ-NKYOBGCFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP -0.50602

PSA 112.2

MR 90.9347

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.93523

PM7_Total_Energy_ev -3999.59192

PM7_Electronic_Energy_ev -35319.56956

PM7_Dipole_Debye 12.73651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.244

PM7_LUMO_Energy_ev -3.873

PM7_COSMO_Area_square_ang 310.38

PM7_COSMO_Volue_cubic_ang 407.43

PM7_Electron_Affinity_ev 3.873

PM7_Ionization_Energy_ev 13.244

PM7_Energy_Gap_ev 9.371

PM7_Global_Hardness_ev 4.6855

PM7_Global_Softness_ev 0.21342439440828087

PM7_Chemical_Potential_ev -8.5585

PM7_Electronigativity_ev 8.5585

PM7_Back_Donation_Energy_ev -1.171375

PM7_Electrophilicity_ev 7.816446723935546

OPENEYE_Name [(1~{S})-2-[(1~{S},3~{S},5~{S})-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3~{R},5~{S})-3,5-dihydroxy-1-adamantyl]-2-oxo-ethyl]ammonium

SMILES C(#N)C1CC2CC2N1C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O)O)[NH3+]

Canonical_SMILES N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H]([C@]13C[C@H]4C[C@@](C3)(C[C@@](C1)(C4)O)O)[NH3+])C2

InChI 1/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/p+1/fC18H26N3O3/h20H/q+1

InChI_3D 1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/p+1/t10-,11-,12+,13+,14-,16-,17+,18-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,1,8,9,10,13,12,11,14,18,2,15,16,17,19,21,20,22,23,24/E:(4,5)(7,8)(17,18)(23,24)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s3s4;s5s6s7;s4s12;s5s8s9;s6s8s10;s7s9s10;s2s15;t1;s2s11s14;s18;d2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s21;s21;s23;s24;s21;/rC:-1.3005,1.171,0;.0472,-2.4734,0;.5879,.809,0;2.405,-.0001,0;-1.0129,-3.2259,0;-2.0201,-5.0223,0;-.2136,-4.8101,0;-1.3099,-5.0754,0;.3633,-4.8549,0;-.5686,-6.5596,0;;1.5389,.5,0;-1.2225,-4.3094,0;1.5389,-.5,0;-.5841,-4.3875,0;-1.5328,-6.0686,0;.2349,-5.8566,0;.7164,-3.2165,0;-2.0436,1.8402,0;.5879,-.809,0;1.4595,-2.5473,0;-.9309,-2.6813,0;-2.2522,-6.7632,0;1.1173,-6.327,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;-1.4436,-2.9718,0;-.6291,-2.9054,0;-2.4506,-5.2767,0;-2.3153,-4.6187,0;-.1279,-4.3175,0;.2831,-4.7521,0;-1.8071,-5.1281,0;-1.5193,-4.6213,0;.5339,-4.3849,0;.8493,-4.9727,0;-.1944,-6.8911,0;-.8501,-6.9728,0;-.3716,-.3346,0;1.7423,.9568,0;-1.6573,-4.0626,0;1.1344,-.2061,0;1.051,-3.588,0;1.7941,-2.9189,0;1.1249,-2.1758,0;-2.1313,-7.2484,0;1.5417,-6.0625,0;1.831,-2.2127,0;

Duplicates ChEBI186991_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186991_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186991_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186991_p7.sdf

Formula	C₁₈H₂₆N₃O₃
MW	332.42
InChIKey	GAWUJFVQGSLSSZ-NKYOBGCFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	-0.50602
PSA	112.2
MR	90.9347
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.93523
PM7_Total_Energy_ev	-3999.59192
PM7_Electronic_Energy_ev	-35319.56956
PM7_Dipole_Debye	12.73651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.244
PM7_LUMO_Energy_ev	-3.873
PM7_COSMO_Area_square_ang	310.38
PM7_COSMO_Volue_cubic_ang	407.43
PM7_Electron_Affinity_ev	3.873
PM7_Ionization_Energy_ev	13.244
PM7_Energy_Gap_ev	9.371
PM7_Global_Hardness_ev	4.6855
PM7_Global_Softness_ev	0.21342439440828087
PM7_Chemical_Potential_ev	-8.5585
PM7_Electronigativity_ev	8.5585
PM7_Back_Donation_Energy_ev	-1.171375
PM7_Electrophilicity_ev	7.816446723935546
OPENEYE_Name	[(1~{S})-2-[(1~{S},3~{S},5~{S})-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3~{R},5~{S})-3,5-dihydroxy-1-adamantyl]-2-oxo-ethyl]ammonium
SMILES	C(#N)C1CC2CC2N1C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O)O)[NH3+]
Canonical_SMILES	N#C[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H]([C@]13C[C@H]4C[C@@](C3)(C[C@@](C1)(C4)O)O)[NH3+])C2
InChI	1/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/p+1/fC18H26N3O3/h20H/q+1
InChI_3D	1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/p+1/t10-,11-,12+,13+,14-,16-,17+,18-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,1,8,9,10,13,12,11,14,18,2,15,16,17,19,21,20,22,23,24/E:(4,5)(7,8)(17,18)(23,24)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s3;s3s4;s5s6s7;s4s12;s5s8s9;s6s8s10;s7s9s10;s2s15;t1;s2s11s14;s18;d2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s21;s21;s23;s24;s21;/rC:-1.3005,1.171,0;.0472,-2.4734,0;.5879,.809,0;2.405,-.0001,0;-1.0129,-3.2259,0;-2.0201,-5.0223,0;-.2136,-4.8101,0;-1.3099,-5.0754,0;.3633,-4.8549,0;-.5686,-6.5596,0;;1.5389,.5,0;-1.2225,-4.3094,0;1.5389,-.5,0;-.5841,-4.3875,0;-1.5328,-6.0686,0;.2349,-5.8566,0;.7164,-3.2165,0;-2.0436,1.8402,0;.5879,-.809,0;1.4595,-2.5473,0;-.9309,-2.6813,0;-2.2522,-6.7632,0;1.1173,-6.327,0;.1549,1.059,0;.7913,1.2658,0;2.7264,.3829,0;2.7264,-.3832,0;-1.4436,-2.9718,0;-.6291,-2.9054,0;-2.4506,-5.2767,0;-2.3153,-4.6187,0;-.1279,-4.3175,0;.2831,-4.7521,0;-1.8071,-5.1281,0;-1.5193,-4.6213,0;.5339,-4.3849,0;.8493,-4.9727,0;-.1944,-6.8911,0;-.8501,-6.9728,0;-.3716,-.3346,0;1.7423,.9568,0;-1.6573,-4.0626,0;1.1344,-.2061,0;1.051,-3.588,0;1.7941,-2.9189,0;1.1249,-2.1758,0;-2.1313,-7.2484,0;1.5417,-6.0625,0;1.831,-2.2127,0;
Duplicates	ChEBI186991_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186991_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186991_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186991_p7.sdf