CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09193_s0_p0 (8840)

Formula C₁₇H₁₉N

MW 237.34

InChIKey HLOCJJORRHQDKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.7436

PSA 12.03

MR 75.9697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.61525

PM7_Total_Energy_ev -2530.40609

PM7_Electronic_Energy_ev -18496.69799

PM7_Dipole_Debye 1.85137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev 0.244

PM7_COSMO_Area_square_ang 279.44

PM7_COSMO_Volue_cubic_ang 313.65

PM7_Electron_Affinity_ev -0.244

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 2.0951304522559213

OPENEYE_Name (2~{S},4~{S})-~{N}-methyl-4-phenyl-tetralin-2-amine

SMILES c1ccc(cc1)C2c3ccccc3CC(C2)NC

Canonical_SMILES CN[C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1

InChI 1/C17H19N/c1-18-15-11-14-9-5-6-10-16(14)17(12-15)13-7-3-2-4-8-13/h2-10,15,17-18H,11-12H2,1H3

InChI_3D 1S/C17H19N/c1-18-15-11-14-9-5-6-10-16(14)17(12-15)13-7-3-2-4-8-13/h2-10,15,17-18H,11-12H2,1H3/t15-,17+/m1/s1

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,18/E:(3,4)(7,8)/rA:37cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s12s14;s13s14;;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;5.057,2.8259,0;4.0722,2.6523,0;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;5.1438,2.3335,0;4.9702,3.3183,0;5.5494,2.9127,0;3.7508,3.0354,0;

Duplicates DB09193_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p0.sdf

Formula	C₁₇H₁₉N
MW	237.34
InChIKey	HLOCJJORRHQDKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.7436
PSA	12.03
MR	75.9697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.61525
PM7_Total_Energy_ev	-2530.40609
PM7_Electronic_Energy_ev	-18496.69799
PM7_Dipole_Debye	1.85137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	0.244
PM7_COSMO_Area_square_ang	279.44
PM7_COSMO_Volue_cubic_ang	313.65
PM7_Electron_Affinity_ev	-0.244
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	2.0951304522559213
OPENEYE_Name	(2~{S},4~{S})-~{N}-methyl-4-phenyl-tetralin-2-amine
SMILES	c1ccc(cc1)C2c3ccccc3CC(C2)NC
Canonical_SMILES	CN[C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1
InChI	1/C17H19N/c1-18-15-11-14-9-5-6-10-16(14)17(12-15)13-7-3-2-4-8-13/h2-10,15,17-18H,11-12H2,1H3
InChI_3D	1S/C17H19N/c1-18-15-11-14-9-5-6-10-16(14)17(12-15)13-7-3-2-4-8-13/h2-10,15,17-18H,11-12H2,1H3/t15-,17+/m1/s1
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,18/E:(3,4)(7,8)/rA:37cCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s12s14;s13s14;;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;5.057,2.8259,0;4.0722,2.6523,0;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;5.1438,2.3335,0;4.9702,3.3183,0;5.5494,2.9127,0;3.7508,3.0354,0;
Duplicates	DB09193_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p0.sdf