CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9043_p7_t0 (4072)

Formula C₁₇H₂₇N₂O

MW 275.41

InChIKey HXJHQEWSHQXRPH-HFJTUKHUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.1618

PSA 33.54

MR 89.6314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.36059

PM7_Total_Energy_ev -3115.24283

PM7_Electronic_Energy_ev -26900.64719

PM7_Dipole_Debye 9.72544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.084

PM7_LUMO_Energy_ev -3.483

PM7_COSMO_Area_square_ang 285.35

PM7_COSMO_Volue_cubic_ang 352.77

PM7_Electron_Affinity_ev 3.483

PM7_Ionization_Energy_ev 12.084

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -7.7835

PM7_Electronigativity_ev 7.7835

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 7.043700994070457

OPENEYE_Name (1~{R},9~{S},10~{S},14~{R},16~{R})-14,16-dimethyl-6-aza-14-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadec-2(7)-en-5-one

SMILES C12=C(CC3CC(CC14C3CCC[NH+]4C)C)NC(=O)CC2

Canonical_SMILES C[C@@H]1C[C@H]2CC3=C([C@@]4(C1)[C@H]2CCC[N@H+]4C)CCC(=O)N3

InChI 1/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/p+1/fC17H27N2O/h18-19H/q+1

InChI_3D 1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13+,17-/m1/s1

AuxInfo 1/1/N:16,17,7,8,4,6,11,9,5,10,14,12,13,1,2,3,15,18,19,20/F:m/rA:47cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3s4;;s7;;;s7;s5s9;s8s12;s9s10;s1s10s13;s14;;s2s3;s11s15s17;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;/rC:2.0744,.0043,0;1.5521,.9024,0;;1.5633,-.8971,0;2.0743,1.7953,0;.5222,-.8983,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,2.8239,0;2.0743,1.033,0;4.5147,-.3846,0;2.9436,2.2895,0;3.4878,1.4053,0;1.5521,1.931,0;2.9694,.5112,0;.2146,3.0595,0;3.7795,-2.1045,0;.5188,.8993,0;3.4818,-.38,0;-1,-.0017,0;2.0341,-1.0655,0;1.4781,-1.3898,0;1.5824,1.8851,0;1.9906,2.2882,0;.6099,-1.3906,0;.0528,-1.0704,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.6446,3.0795,0;2.333,3.2518,0;1.9866,.5407,0;1.582,.9458,0;4.9841,-.5569,0;4.4261,-.8767,0;3.2971,2.6431,0;3.7381,.9724,0;1.1691,1.6095,0;.537,3.4416,0;-.1079,2.6773,0;-.1676,3.3819,0;4.2722,-2.0194,0;3.8646,-2.5972,0;3.2868,-2.1896,0;.2681,1.3319,0;3.0115,-.5497,0;

Duplicates ChEBI9043_p7_t0;ChEBI10322_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9043_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9043_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9043_p7_t0.sdf

Formula	C₁₇H₂₇N₂O
MW	275.41
InChIKey	HXJHQEWSHQXRPH-HFJTUKHUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.1618
PSA	33.54
MR	89.6314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.36059
PM7_Total_Energy_ev	-3115.24283
PM7_Electronic_Energy_ev	-26900.64719
PM7_Dipole_Debye	9.72544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.084
PM7_LUMO_Energy_ev	-3.483
PM7_COSMO_Area_square_ang	285.35
PM7_COSMO_Volue_cubic_ang	352.77
PM7_Electron_Affinity_ev	3.483
PM7_Ionization_Energy_ev	12.084
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-7.7835
PM7_Electronigativity_ev	7.7835
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	7.043700994070457
OPENEYE_Name	(1~{R},9~{S},10~{S},14~{R},16~{R})-14,16-dimethyl-6-aza-14-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadec-2(7)-en-5-one
SMILES	C12=C(CC3CC(CC14C3CCC[NH+]4C)C)NC(=O)CC2
Canonical_SMILES	C[C@@H]1C[C@H]2CC3=C([C@@]4(C1)[C@H]2CCC[N@H+]4C)CCC(=O)N3
InChI	1/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/p+1/fC17H27N2O/h18-19H/q+1
InChI_3D	1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13+,17-/m1/s1
AuxInfo	1/1/N:16,17,7,8,4,6,11,9,5,10,14,12,13,1,2,3,15,18,19,20/F:m/rA:47cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3s4;;s7;;;s7;s5s9;s8s12;s9s10;s1s10s13;s14;;s2s3;s11s15s17;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;/rC:2.0744,.0043,0;1.5521,.9024,0;;1.5633,-.8971,0;2.0743,1.7953,0;.5222,-.8983,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,2.8239,0;2.0743,1.033,0;4.5147,-.3846,0;2.9436,2.2895,0;3.4878,1.4053,0;1.5521,1.931,0;2.9694,.5112,0;.2146,3.0595,0;3.7795,-2.1045,0;.5188,.8993,0;3.4818,-.38,0;-1,-.0017,0;2.0341,-1.0655,0;1.4781,-1.3898,0;1.5824,1.8851,0;1.9906,2.2882,0;.6099,-1.3906,0;.0528,-1.0704,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.6446,3.0795,0;2.333,3.2518,0;1.9866,.5407,0;1.582,.9458,0;4.9841,-.5569,0;4.4261,-.8767,0;3.2971,2.6431,0;3.7381,.9724,0;1.1691,1.6095,0;.537,3.4416,0;-.1079,2.6773,0;-.1676,3.3819,0;4.2722,-2.0194,0;3.8646,-2.5972,0;3.2868,-2.1896,0;.2681,1.3319,0;3.0115,-.5497,0;
Duplicates	ChEBI9043_p7_t0;ChEBI10322_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9043_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9043_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9043_p7_t0.sdf