CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35647_p7 (11608)

Formula C₁₆H₂₂N

MW 228.36

InChIKey RKWPQIQYRNOTMT-KOPNKELMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 3.7197

PSA 16.61

MR 76.0884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.58763

PM7_Total_Energy_ev -2442.78251

PM7_Electronic_Energy_ev -19553.49829

PM7_Dipole_Debye 9.36619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.309

PM7_LUMO_Energy_ev -3.268

PM7_COSMO_Area_square_ang 247.83

PM7_COSMO_Volue_cubic_ang 297.7

PM7_Electron_Affinity_ev 3.268

PM7_Ionization_Energy_ev 12.309

PM7_Energy_Gap_ev 9.041

PM7_Global_Hardness_ev 4.5205

PM7_Global_Softness_ev 0.22121446742616968

PM7_Chemical_Potential_ev -7.7885

PM7_Electronigativity_ev 7.7885

PM7_Back_Donation_Energy_ev -1.130125

PM7_Electrophilicity_ev 6.709515789182612

OPENEYE_Name (1~{R},10~{S})-17-azoniatetracyclo[8.4.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene

SMILES c1ccc2c(c1)CCC34C2(CCCC3)CC[NH2+]4

Canonical_SMILES c1ccc2c(c1)CC[C@@]13[C@]2(CCCC3)CC[NH2+]1

InChI 1/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/p+1/fC16H22N/h17H/q+1

InChI_3D 1S/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/p+1/t15-,16+/m1/s1

AuxInfo 1/1/N:1,2,9,10,3,4,7,11,12,8,13,14,5,6,15,16,17/F:m/rA:39cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;s9;s9;s10;;s13;s6s11s13;s8s12s15;s14s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-4.3301,0;2.5,-4.3301,0;1,-3.4641,0;3,-3.4641,0;1.191,-3.5491,0;2,-4.1369,0;1.5,-2.5981,0;2.5,-2.5981,0;2.809,-3.5491,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.4132,-.3736,0;2.9698,-.695,0;3.383,-1.4107,0;3.383,-2.0534,0;1.5868,-4.8225,0;1.0302,-4.5011,0;2.9698,-4.5011,0;2.4132,-4.8225,0;.617,-3.7855,0;.617,-3.1427,0;3.383,-3.1427,0;3.383,-3.7855,0;.941,-3.9821,0;.7342,-3.3458,0;2.3346,-4.5085,0;1.6654,-4.5085,0;3.2658,-3.3458,0;3.059,-3.9821,0;

Duplicates ChEBI35647_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35647_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35647_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35647_p7.sdf

Formula	C₁₆H₂₂N
MW	228.36
InChIKey	RKWPQIQYRNOTMT-KOPNKELMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	3.7197
PSA	16.61
MR	76.0884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.58763
PM7_Total_Energy_ev	-2442.78251
PM7_Electronic_Energy_ev	-19553.49829
PM7_Dipole_Debye	9.36619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.309
PM7_LUMO_Energy_ev	-3.268
PM7_COSMO_Area_square_ang	247.83
PM7_COSMO_Volue_cubic_ang	297.7
PM7_Electron_Affinity_ev	3.268
PM7_Ionization_Energy_ev	12.309
PM7_Energy_Gap_ev	9.041
PM7_Global_Hardness_ev	4.5205
PM7_Global_Softness_ev	0.22121446742616968
PM7_Chemical_Potential_ev	-7.7885
PM7_Electronigativity_ev	7.7885
PM7_Back_Donation_Energy_ev	-1.130125
PM7_Electrophilicity_ev	6.709515789182612
OPENEYE_Name	(1~{R},10~{S})-17-azoniatetracyclo[8.4.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene
SMILES	c1ccc2c(c1)CCC34C2(CCCC3)CC[NH2+]4
Canonical_SMILES	c1ccc2c(c1)CC[C@@]13[C@]2(CCCC3)CC[NH2+]1
InChI	1/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/p+1/fC16H22N/h17H/q+1
InChI_3D	1S/C16H21N/c1-2-6-14-13(5-1)7-10-16-9-4-3-8-15(14,16)11-12-17-16/h1-2,5-6,17H,3-4,7-12H2/p+1/t15-,16+/m1/s1
AuxInfo	1/1/N:1,2,9,10,3,4,7,11,12,8,13,14,5,6,15,16,17/F:m/rA:39cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;s9;s9;s10;;s13;s6s11s13;s8s12s15;s14s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-4.3301,0;2.5,-4.3301,0;1,-3.4641,0;3,-3.4641,0;1.191,-3.5491,0;2,-4.1369,0;1.5,-2.5981,0;2.5,-2.5981,0;2.809,-3.5491,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.4132,-.3736,0;2.9698,-.695,0;3.383,-1.4107,0;3.383,-2.0534,0;1.5868,-4.8225,0;1.0302,-4.5011,0;2.9698,-4.5011,0;2.4132,-4.8225,0;.617,-3.7855,0;.617,-3.1427,0;3.383,-3.1427,0;3.383,-3.7855,0;.941,-3.9821,0;.7342,-3.3458,0;2.3346,-4.5085,0;1.6654,-4.5085,0;3.2658,-3.3458,0;3.059,-3.9821,0;
Duplicates	ChEBI35647_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35647_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35647_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35647_p7.sdf