CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10435_p7 (4733)

Formula C₁₇H₂₅N₂O

MW 273.4

InChIKey SIQKNJDHWYZFFT-FJTSRLTENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 48

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 2.49

logP 2.6663

PSA 37.3

MR 86.3794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.6441

PM7_Total_Energy_ev -3087.62651

PM7_Electronic_Energy_ev -26087.87808

PM7_Dipole_Debye 10.47664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.095

PM7_LUMO_Energy_ev -3.63

PM7_COSMO_Area_square_ang 284.19

PM7_COSMO_Volue_cubic_ang 347.45

PM7_Electron_Affinity_ev 3.63

PM7_Ionization_Energy_ev 12.095

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -7.8625

PM7_Electronigativity_ev 7.8625

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 7.302883195510927

OPENEYE_Name (1~{R},9~{S},10~{R},14~{R},16~{R})-14,16-dimethyl-6-aza-14-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3-dien-5-one

SMILES c1cc(=O)[nH]c2c1C34CC(CC(C2)C3CCC[NH+]4C)C

Canonical_SMILES C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCC[N@H+]4C)ccc(=O)[nH]3

InChI 1/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/p+1/fC17H25N2O/h18-19H/q+1

InChI_3D 1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13-,17-/m1/s1

AuxInfo 1/1/N:16,17,7,8,1,2,11,9,6,10,14,12,13,3,4,5,15,18,19,20/F:m/rA:45cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4;;s7;;;s7;s6s9;s8s12;s9s10;s3s10s13;s14;;s4s5;s11s15s17;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;/rC:1.5633,-.8971,0;.5222,-.8983,0;2.0744,.0043,0;1.5521,.9024,0;;2.0743,1.7953,0;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;1.8152,-1.329,0;.2731,-1.3318,0;1.5824,1.8851,0;1.9906,2.2882,0;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 ChEBI10435_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p7.sdf

Formula	C₁₇H₂₅N₂O
MW	273.4
InChIKey	SIQKNJDHWYZFFT-FJTSRLTENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	48
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	2.49
logP	2.6663
PSA	37.3
MR	86.3794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.6441
PM7_Total_Energy_ev	-3087.62651
PM7_Electronic_Energy_ev	-26087.87808
PM7_Dipole_Debye	10.47664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.095
PM7_LUMO_Energy_ev	-3.63
PM7_COSMO_Area_square_ang	284.19
PM7_COSMO_Volue_cubic_ang	347.45
PM7_Electron_Affinity_ev	3.63
PM7_Ionization_Energy_ev	12.095
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-7.8625
PM7_Electronigativity_ev	7.8625
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	7.302883195510927
OPENEYE_Name	(1~{R},9~{S},10~{R},14~{R},16~{R})-14,16-dimethyl-6-aza-14-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3-dien-5-one
SMILES	c1cc(=O)[nH]c2c1C34CC(CC(C2)C3CCC[NH+]4C)C
Canonical_SMILES	C[C@@H]1C[C@H]2Cc3c([C@@]4(C1)[C@@H]2CCC[N@H+]4C)ccc(=O)[nH]3
InChI	1/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/p+1/fC17H25N2O/h18-19H/q+1
InChI_3D	1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13-,17-/m1/s1
AuxInfo	1/1/N:16,17,7,8,1,2,11,9,6,10,14,12,13,3,4,5,15,18,19,20/F:m/rA:45cCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4;;s7;;;s7;s6s9;s8s12;s9s10;s3s10s13;s14;;s4s5;s11s15s17;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;/rC:1.5633,-.8971,0;.5222,-.8983,0;2.0744,.0043,0;1.5521,.9024,0;;2.0743,1.7953,0;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;1.8152,-1.329,0;.2731,-1.3318,0;1.5824,1.8851,0;1.9906,2.2882,0;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	ChEBI10435_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10435_p7.sdf