CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189671_s0_p0 (2531770)

Formula C₁₆H₁₉N

MW 225.33

InChIKey JTGSYLMMWSVQGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 5

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.8591

PSA 26.02

MR 68.8594

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.80471

PM7_Total_Energy_ev -2402.90076

PM7_Electronic_Energy_ev -18538.379

PM7_Dipole_Debye 2.70546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev 0.365

PM7_COSMO_Area_square_ang 242.73

PM7_COSMO_Volue_cubic_ang 283.94

PM7_Electron_Affinity_ev -0.365

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 2.0063792820023334

OPENEYE_Name (1~{S},3~{R},10~{R},12~{S},14~{R})-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4,6,8-trien-1-amine

SMILES c1ccc2c(c1)C3CC4CC35C2CC(C4)(C5)N

Canonical_SMILES N[C@@]12C[C@H]3C[C@@H]4[C@@](C2)([C@@H](C1)c1ccccc41)C3

InChI 1/C16H19N/c17-15-6-10-5-13-11-3-1-2-4-12(11)14(8-15)16(13,7-10)9-15/h1-4,10,13-14H,5-9,17H2

InChI_3D 1S/C16H19N/c17-15-6-10-5-13-11-3-1-2-4-12(11)14(8-15)16(13,7-10)9-15/h1-4,10,13-14H,5-9,17H2/t10-,13+,14+,15+,16-/m1/s1

AuxInfo 1/0/N:1,2,3,4,7,10,9,8,11,14,5,6,12,13,16,15,17/rA:36cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5s7;s6s8;s7s9s10;s9s11s12s13;s8s10s11;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.1905,-.3721,0;5.4771,.9028,0;4.6037,.4158,0;5.9963,2.5858,0;4.291,2.0034,0;2.4781,-1.0739,0;4.6037,.4158,0;4.1834,-.4915,0;3.8707,1.096,0;5.2839,1.884,0;4.7183,3.54,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.7692,-.103,0;3.3592,.0986,0;5.9549,1.0502,0;5.6736,.443,0;4.9036,.8159,0;5.033,.1594,0;6.4694,2.7474,0;6.2591,2.1604,0;3.8179,2.165,0;4.4023,2.4908,0;2.5304,-1.5712,0;4.1132,.3192,0;3.9142,-.9129,0;4.2277,3.6367,0;5.0472,3.9166,0;

Duplicates CHEMBL5189671_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p0.sdf

Formula	C₁₆H₁₉N
MW	225.33
InChIKey	JTGSYLMMWSVQGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	5
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.8591
PSA	26.02
MR	68.8594
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.80471
PM7_Total_Energy_ev	-2402.90076
PM7_Electronic_Energy_ev	-18538.379
PM7_Dipole_Debye	2.70546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	0.365
PM7_COSMO_Area_square_ang	242.73
PM7_COSMO_Volue_cubic_ang	283.94
PM7_Electron_Affinity_ev	-0.365
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	2.0063792820023334
OPENEYE_Name	(1~{S},3~{R},10~{R},12~{S},14~{R})-pentacyclo[10.3.1.0^{3,14}.0^{4,9}.0^{10,14}]hexadeca-4,6,8-trien-1-amine
SMILES	c1ccc2c(c1)C3CC4CC35C2CC(C4)(C5)N
Canonical_SMILES	N[C@@]12C[C@H]3C[C@@H]4[C@@](C2)([C@@H](C1)c1ccccc41)C3
InChI	1/C16H19N/c17-15-6-10-5-13-11-3-1-2-4-12(11)14(8-15)16(13,7-10)9-15/h1-4,10,13-14H,5-9,17H2
InChI_3D	1S/C16H19N/c17-15-6-10-5-13-11-3-1-2-4-12(11)14(8-15)16(13,7-10)9-15/h1-4,10,13-14H,5-9,17H2/t10-,13+,14+,15+,16-/m1/s1
AuxInfo	1/0/N:1,2,3,4,7,10,9,8,11,14,5,6,12,13,16,15,17/rA:36cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s5s7;s6s8;s7s9s10;s9s11s12s13;s8s10s11;s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;3.1905,-.3721,0;5.4771,.9028,0;4.6037,.4158,0;5.9963,2.5858,0;4.291,2.0034,0;2.4781,-1.0739,0;4.6037,.4158,0;4.1834,-.4915,0;3.8707,1.096,0;5.2839,1.884,0;4.7183,3.54,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.7692,-.103,0;3.3592,.0986,0;5.9549,1.0502,0;5.6736,.443,0;4.9036,.8159,0;5.033,.1594,0;6.4694,2.7474,0;6.2591,2.1604,0;3.8179,2.165,0;4.4023,2.4908,0;2.5304,-1.5712,0;4.1132,.3192,0;3.9142,-.9129,0;4.2277,3.6367,0;5.0472,3.9166,0;
Duplicates	CHEMBL5189671_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189671_s0_p0.sdf