CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35646_p7 (11606)

Formula C₁₅H₂₀N

MW 214.33

InChIKey CDIONMUWHFYLPO-HMFOTAAXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 3

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 3.17

logP 3.3103

PSA 4.44

MR 71.4547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.19647

PM7_Total_Energy_ev -2292.43455

PM7_Electronic_Energy_ev -17148.26781

PM7_Dipole_Debye 5.40073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.887

PM7_LUMO_Energy_ev -3.47

PM7_COSMO_Area_square_ang 242.12

PM7_COSMO_Volue_cubic_ang 277.18

PM7_Electron_Affinity_ev 3.47

PM7_Ionization_Energy_ev 12.887

PM7_Energy_Gap_ev 9.417

PM7_Global_Hardness_ev 4.7085

PM7_Global_Softness_ev 0.2123818625889349

PM7_Chemical_Potential_ev -8.1785

PM7_Electronigativity_ev 8.1785

PM7_Back_Donation_Energy_ev -1.177125

PM7_Electrophilicity_ev 7.102884384623553

OPENEYE_Name (1~{S},9~{R},12~{S},16~{R})-9-azoniatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6-triene

SMILES c1ccc2c(c1)C[NH+]3CCC4C3C2CCC4

Canonical_SMILES C1C[C@H]2CC[N@H+]3[C@H]2[C@@H](C1)c1ccccc1C3

InChI 1/C15H19N/c1-2-6-13-12(4-1)10-16-9-8-11-5-3-7-14(13)15(11)16/h1-2,4,6,11,14-15H,3,5,7-10H2/p+1/fC15H20N/h16H/q+1

InChI_3D 1S/C15H19N/c1-2-6-13-12(4-1)10-16-9-8-11-5-3-7-14(13)15(11)16/h1-2,4,6,11,14-15H,3,5,7-10H2/p+1/t11-,14-,15+/m0/s1

AuxInfo 1/1/N:1,2,8,3,10,4,9,11,12,7,14,5,6,13,15,16/F:m/rA:36cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;;s11;s6s9;s10s11;s13s14;s7s12s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;0,1.0273,0;.8866,-.5084,0;.8866,1.5462,0;1.7746,0,0;1.7733,1.0273,0;2.66,-.5097,0;3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3118,1.0353,0;5.3194,.0131,0;2.6635,1.5469,0;4.4381,1.5218,0;3.5469,1.022,0;3.5546,-.0001,0;-.4326,-.2506,0;-.4338,1.276,0;.8864,-1.0084,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;3.2543,3.4607,0;3.8968,3.4521,0;2.1781,2.4895,0;2.506,3.0433,0;4.6311,3.016,0;4.9449,2.4546,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;2.6616,1.0469,0;4.4389,1.0218,0;3.5532,1.522,0;3.1214,.2495,0;

Duplicates ChEBI35646_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p7.sdf

Formula	C₁₅H₂₀N
MW	214.33
InChIKey	CDIONMUWHFYLPO-HMFOTAAXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	3
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	3.17
logP	3.3103
PSA	4.44
MR	71.4547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.19647
PM7_Total_Energy_ev	-2292.43455
PM7_Electronic_Energy_ev	-17148.26781
PM7_Dipole_Debye	5.40073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.887
PM7_LUMO_Energy_ev	-3.47
PM7_COSMO_Area_square_ang	242.12
PM7_COSMO_Volue_cubic_ang	277.18
PM7_Electron_Affinity_ev	3.47
PM7_Ionization_Energy_ev	12.887
PM7_Energy_Gap_ev	9.417
PM7_Global_Hardness_ev	4.7085
PM7_Global_Softness_ev	0.2123818625889349
PM7_Chemical_Potential_ev	-8.1785
PM7_Electronigativity_ev	8.1785
PM7_Back_Donation_Energy_ev	-1.177125
PM7_Electrophilicity_ev	7.102884384623553
OPENEYE_Name	(1~{S},9~{R},12~{S},16~{R})-9-azoniatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6-triene
SMILES	c1ccc2c(c1)C[NH+]3CCC4C3C2CCC4
Canonical_SMILES	C1C[C@H]2CC[N@H+]3[C@H]2[C@@H](C1)c1ccccc1C3
InChI	1/C15H19N/c1-2-6-13-12(4-1)10-16-9-8-11-5-3-7-14(13)15(11)16/h1-2,4,6,11,14-15H,3,5,7-10H2/p+1/fC15H20N/h16H/q+1
InChI_3D	1S/C15H19N/c1-2-6-13-12(4-1)10-16-9-8-11-5-3-7-14(13)15(11)16/h1-2,4,6,11,14-15H,3,5,7-10H2/p+1/t11-,14-,15+/m0/s1
AuxInfo	1/1/N:1,2,8,3,10,4,9,11,12,7,14,5,6,13,15,16/F:m/rA:36cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;;s11;s6s9;s10s11;s13s14;s7s12s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;/rC:;0,1.0273,0;.8866,-.5084,0;.8866,1.5462,0;1.7746,0,0;1.7733,1.0273,0;2.66,-.5097,0;3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3118,1.0353,0;5.3194,.0131,0;2.6635,1.5469,0;4.4381,1.5218,0;3.5469,1.022,0;3.5546,-.0001,0;-.4326,-.2506,0;-.4338,1.276,0;.8864,-1.0084,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;3.2543,3.4607,0;3.8968,3.4521,0;2.1781,2.4895,0;2.506,3.0433,0;4.6311,3.016,0;4.9449,2.4546,0;5.4768,1.5073,0;5.8051,.9535,0;5.8194,.0168,0;5.3231,-.4869,0;2.6616,1.0469,0;4.4389,1.0218,0;3.5532,1.522,0;3.1214,.2495,0;
Duplicates	ChEBI35646_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p7.sdf