CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09193_s0_p7 (8841)

Formula C₁₇H₂₀N

MW 238.35

InChIKey HLOCJJORRHQDKS-ABEQZTJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 2.3265

PSA 16.61

MR 77.2274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.01694

PM7_Total_Energy_ev -2537.55165

PM7_Electronic_Energy_ev -18834.59125

PM7_Dipole_Debye 14.75336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.026

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 282.57

PM7_COSMO_Volue_cubic_ang 318.98

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 12.026

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -7.927

PM7_Electronigativity_ev 7.927

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 7.6649584044889

OPENEYE_Name methyl-[(2~{S},4~{S})-4-phenyltetralin-2-yl]ammonium

SMILES c1ccc(cc1)C2c3ccccc3CC(C2)[NH2+]C

Canonical_SMILES C[NH2+][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/p+1/fC17H20N/h18H/q+1

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/p+1/t15-,17+/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,18/E:(3,4)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;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;4.4142,3.592,0;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;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;4.542,2.4813,0;3.6023,2.8234,0;

Duplicates DB09193_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p7.sdf

Formula	C₁₇H₂₀N
MW	238.35
InChIKey	HLOCJJORRHQDKS-ABEQZTJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	2.3265
PSA	16.61
MR	77.2274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.01694
PM7_Total_Energy_ev	-2537.55165
PM7_Electronic_Energy_ev	-18834.59125
PM7_Dipole_Debye	14.75336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.026
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	282.57
PM7_COSMO_Volue_cubic_ang	318.98
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	12.026
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-7.927
PM7_Electronigativity_ev	7.927
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	7.6649584044889
OPENEYE_Name	methyl-[(2~{S},4~{S})-4-phenyltetralin-2-yl]ammonium
SMILES	c1ccc(cc1)C2c3ccccc3CC(C2)[NH2+]C
Canonical_SMILES	C[NH2+][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/p+1/fC17H20N/h18H/q+1
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/p+1/t15-,17+/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,18/E:(3,4)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;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;4.4142,3.592,0;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;4.8841,3.4209,0;3.9444,3.763,0;4.5853,4.0618,0;4.542,2.4813,0;3.6023,2.8234,0;
Duplicates	DB09193_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09193_s0_p7.sdf