CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35639_p7 (11599)

Formula C₁₅H₂₆N

MW 220.38

InChIKey WEUSZYFSAZZUMH-SGSOZDCTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 4

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.5932

PSA 4.44

MR 73.5747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.29394

PM7_Total_Energy_ev -2374.62162

PM7_Electronic_Energy_ev -19984.19659

PM7_Dipole_Debye 5.64803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.791

PM7_LUMO_Energy_ev -3.264

PM7_COSMO_Area_square_ang 238.3

PM7_COSMO_Volue_cubic_ang 292.39

PM7_Electron_Affinity_ev 3.264

PM7_Ionization_Energy_ev 13.791

PM7_Energy_Gap_ev 10.527

PM7_Global_Hardness_ev 5.2635

PM7_Global_Softness_ev 0.18998765080269783

PM7_Chemical_Potential_ev -8.5275

PM7_Electronigativity_ev 8.5275

PM7_Back_Donation_Energy_ev -1.315875

PM7_Electrophilicity_ev 6.907785337703049

OPENEYE_Name (1~{S},2~{R},6~{R},10~{S},13~{S})-6-azoniatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecane

SMILES C1CC2CCC3CCC[NH+]4C3(C1)C2CCC4

Canonical_SMILES C1C[C@@H]2CC[C@H]3[C@@H]4[C@]2([N@H+](C1)CCC4)CCC3

InChI 1/C15H25N/c1-4-12-7-8-13-5-2-10-16-11-3-6-14(12)15(13,16)9-1/h12-14H,1-11H2/p+1/fC15H26N/h16H/q+1

InChI_3D 1S/C15H25N/c1-4-12-7-8-13-5-2-10-16-11-3-6-14(12)15(13,16)9-1/h12-14H,1-11H2/p+1/t12-,13+,14+,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/F:m/rA:42cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s7;s1;s2;s3;s4s7;s5s8;s6s12;s9s13s14;s10s11s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;/rC:;2.5,-4.3301,0;2.5,-.866,0;-.5,-.866,0;1.5,-4.3301,0;1.5,-.866,0;-.5,-2.5981,0;0,-3.4641,0;2.5,-2.5981,0;3,-3.4641,0;3,-1.7321,0;0,-1.7321,0;1,-3.4641,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-2.5981,0;-.4698,.171,0;.0868,.4924,0;2.9698,-4.5011,0;2.4132,-4.8225,0;2.4132,-.3736,0;2.9698,-.695,0;-.883,-1.1874,0;-.883,-.5446,0;1.5868,-4.8225,0;1.0302,-4.5011,0;1.0302,-.695,0;1.5868,-.3736,0;-.883,-2.9195,0;-.883,-2.2767,0;.0868,-3.9565,0;-.4698,-3.6351,0;2.9698,-2.7691,0;2.4132,-3.0905,0;3.383,-3.1427,0;3.383,-3.7855,0;3.383,-1.4107,0;3.383,-2.0534,0;.25,-1.299,0;.75,-3.0311,0;1.5,-1.7321,0;2.25,-2.1651,0;

Duplicates ChEBI35639_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35639_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35639_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35639_p7.sdf

Formula	C₁₅H₂₆N
MW	220.38
InChIKey	WEUSZYFSAZZUMH-SGSOZDCTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	4
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.5932
PSA	4.44
MR	73.5747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.29394
PM7_Total_Energy_ev	-2374.62162
PM7_Electronic_Energy_ev	-19984.19659
PM7_Dipole_Debye	5.64803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.791
PM7_LUMO_Energy_ev	-3.264
PM7_COSMO_Area_square_ang	238.3
PM7_COSMO_Volue_cubic_ang	292.39
PM7_Electron_Affinity_ev	3.264
PM7_Ionization_Energy_ev	13.791
PM7_Energy_Gap_ev	10.527
PM7_Global_Hardness_ev	5.2635
PM7_Global_Softness_ev	0.18998765080269783
PM7_Chemical_Potential_ev	-8.5275
PM7_Electronigativity_ev	8.5275
PM7_Back_Donation_Energy_ev	-1.315875
PM7_Electrophilicity_ev	6.907785337703049
OPENEYE_Name	(1~{S},2~{R},6~{R},10~{S},13~{S})-6-azoniatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecane
SMILES	C1CC2CCC3CCC[NH+]4C3(C1)C2CCC4
Canonical_SMILES	C1C[C@@H]2CC[C@H]3[C@@H]4[C@]2([N@H+](C1)CCC4)CCC3
InChI	1/C15H25N/c1-4-12-7-8-13-5-2-10-16-11-3-6-14(12)15(13,16)9-1/h12-14H,1-11H2/p+1/fC15H26N/h16H/q+1
InChI_3D	1S/C15H25N/c1-4-12-7-8-13-5-2-10-16-11-3-6-14(12)15(13,16)9-1/h12-14H,1-11H2/p+1/t12-,13+,14+,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/F:m/rA:42cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;s7;s1;s2;s3;s4s7;s5s8;s6s12;s9s13s14;s10s11s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;/rC:;2.5,-4.3301,0;2.5,-.866,0;-.5,-.866,0;1.5,-4.3301,0;1.5,-.866,0;-.5,-2.5981,0;0,-3.4641,0;2.5,-2.5981,0;3,-3.4641,0;3,-1.7321,0;0,-1.7321,0;1,-3.4641,0;1,-1.7321,0;1.5,-2.5981,0;2.5,-2.5981,0;-.4698,.171,0;.0868,.4924,0;2.9698,-4.5011,0;2.4132,-4.8225,0;2.4132,-.3736,0;2.9698,-.695,0;-.883,-1.1874,0;-.883,-.5446,0;1.5868,-4.8225,0;1.0302,-4.5011,0;1.0302,-.695,0;1.5868,-.3736,0;-.883,-2.9195,0;-.883,-2.2767,0;.0868,-3.9565,0;-.4698,-3.6351,0;2.9698,-2.7691,0;2.4132,-3.0905,0;3.383,-3.1427,0;3.383,-3.7855,0;3.383,-1.4107,0;3.383,-2.0534,0;.25,-1.299,0;.75,-3.0311,0;1.5,-1.7321,0;2.25,-2.1651,0;
Duplicates	ChEBI35639_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35639_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35639_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35639_p7.sdf