CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35646_p0 (11605)

Formula C₁₅H₁₉N

MW 213.32

InChIKey CDIONMUWHFYLPO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.0961

PSA 3.24

MR 70.492

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.18717

PM7_Total_Energy_ev -2284.9725

PM7_Electronic_Energy_ev -16789.05005

PM7_Dipole_Debye 1.73153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev 0.396

PM7_COSMO_Area_square_ang 241.44

PM7_COSMO_Volue_cubic_ang 273.88

PM7_Electron_Affinity_ev -0.396

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.997

PM7_Global_Hardness_ev 4.4985

PM7_Global_Softness_ev 0.22229632099588753

PM7_Chemical_Potential_ev -4.1025

PM7_Electronigativity_ev 4.1025

PM7_Back_Donation_Energy_ev -1.124625

PM7_Electrophilicity_ev 1.8706798099366455

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

SMILES c1ccc2c(c1)CN3CCC4C3C2CCC4

Canonical_SMILES C1C[C@H]2CCN3[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

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/t11-,14-,15+/m0/s1

AuxInfo 1/0/N:1,2,8,3,10,4,9,11,12,7,14,5,6,13,15,16/rA:35cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI35646_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p0.sdf

Formula	C₁₅H₁₉N
MW	213.32
InChIKey	CDIONMUWHFYLPO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.0961
PSA	3.24
MR	70.492
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.18717
PM7_Total_Energy_ev	-2284.9725
PM7_Electronic_Energy_ev	-16789.05005
PM7_Dipole_Debye	1.73153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	0.396
PM7_COSMO_Area_square_ang	241.44
PM7_COSMO_Volue_cubic_ang	273.88
PM7_Electron_Affinity_ev	-0.396
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.997
PM7_Global_Hardness_ev	4.4985
PM7_Global_Softness_ev	0.22229632099588753
PM7_Chemical_Potential_ev	-4.1025
PM7_Electronigativity_ev	4.1025
PM7_Back_Donation_Energy_ev	-1.124625
PM7_Electrophilicity_ev	1.8706798099366455
OPENEYE_Name	(1~{S},9~{R},12~{S},16~{R})-9-azatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,4,6-triene
SMILES	c1ccc2c(c1)CN3CCC4C3C2CCC4
Canonical_SMILES	C1C[C@H]2CCN3[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
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/t11-,14-,15+/m0/s1
AuxInfo	1/0/N:1,2,8,3,10,4,9,11,12,7,14,5,6,13,15,16/rA:35cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI35646_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35646_p0.sdf