CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35649_p7 (11612)

Formula C₁₆H₂₂N

MW 228.36

InChIKey INAXVFBXDYWQFN-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 3

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 3.46

logP 3.5756

PSA 16.61

MR 76.0504

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.38

PM7_Total_Energy_ev -2442.70003

PM7_Electronic_Energy_ev -19606.18776

PM7_Dipole_Debye 9.84565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.47

PM7_LUMO_Energy_ev -3.414

PM7_COSMO_Area_square_ang 246.44

PM7_COSMO_Volue_cubic_ang 296.96

PM7_Electron_Affinity_ev 3.414

PM7_Ionization_Energy_ev 12.47

PM7_Energy_Gap_ev 9.056

PM7_Global_Hardness_ev 4.528

PM7_Global_Softness_ev 0.22084805653710246

PM7_Chemical_Potential_ev -7.942

PM7_Electronigativity_ev 7.942

PM7_Back_Donation_Energy_ev -1.132

PM7_Electrophilicity_ev 6.965035777385159

OPENEYE_Name (1~{R},9~{R},10~{R})-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene

SMILES c1ccc2c(c1)CC3C4C2(CCCC4)CC[NH2+]3

Canonical_SMILES C1CC[C@]23[C@@H](C1)[C@H]([NH2+]CC2)Cc1c3cccc1

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

InChI_3D 1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/p+1/t14-,15+,16-/m0/s1

AuxInfo 1/1/N:1,2,8,9,3,4,10,11,12,13,7,5,6,14,15,16,17/F:m/rA:39cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;;s12;s10;s7s14;s6s11s12s14;s13s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;/rC:;.5222,-.8983,0;.5188,.8993,0;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;2.0743,2.8239,0;-.5,-.0008,0;.2731,-1.3318,0;.2681,1.3319,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;1.6446,3.0795,0;2.333,3.2518,0;

Duplicates ChEBI35649_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35649_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35649_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35649_p7.sdf

Formula	C₁₆H₂₂N
MW	228.36
InChIKey	INAXVFBXDYWQFN-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	3
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	3.46
logP	3.5756
PSA	16.61
MR	76.0504
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.38
PM7_Total_Energy_ev	-2442.70003
PM7_Electronic_Energy_ev	-19606.18776
PM7_Dipole_Debye	9.84565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.47
PM7_LUMO_Energy_ev	-3.414
PM7_COSMO_Area_square_ang	246.44
PM7_COSMO_Volue_cubic_ang	296.96
PM7_Electron_Affinity_ev	3.414
PM7_Ionization_Energy_ev	12.47
PM7_Energy_Gap_ev	9.056
PM7_Global_Hardness_ev	4.528
PM7_Global_Softness_ev	0.22084805653710246
PM7_Chemical_Potential_ev	-7.942
PM7_Electronigativity_ev	7.942
PM7_Back_Donation_Energy_ev	-1.132
PM7_Electrophilicity_ev	6.965035777385159
OPENEYE_Name	(1~{R},9~{R},10~{R})-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene
SMILES	c1ccc2c(c1)CC3C4C2(CCCC4)CC[NH2+]3
Canonical_SMILES	C1CC[C@]23[C@@H](C1)[C@H]([NH2+]CC2)Cc1c3cccc1
InChI	1/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/p+1/fC16H22N/h17H/q+1
InChI_3D	1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/p+1/t14-,15+,16-/m0/s1
AuxInfo	1/1/N:1,2,8,9,3,4,10,11,12,13,7,5,6,14,15,16,17/F:m/rA:39cCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s9;;s12;s10;s7s14;s6s11s12s14;s13s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;/rC:;.5222,-.8983,0;.5188,.8993,0;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;2.0743,1.7953,0;5.033,.5095,0;4.5147,-.3846,0;4.5186,1.4084,0;3.4818,-.38,0;2.0743,1.033,0;1.5521,1.931,0;3.4878,1.4053,0;2.9436,2.2895,0;2.9694,.5112,0;2.0743,2.8239,0;-.5,-.0008,0;.2731,-1.3318,0;.2681,1.3319,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.9841,-.5569,0;4.4261,-.8767,0;4.4314,1.9007,0;4.9887,1.5787,0;3.5669,-.8727,0;3.0115,-.5497,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;3.7381,.9724,0;3.2971,2.6431,0;1.6446,3.0795,0;2.333,3.2518,0;
Duplicates	ChEBI35649_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35649_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35649_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35649_p7.sdf