CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103277_s0_p0 (3378)

Formula C₁₆H₁₇N

MW 223.32

InChIKey ZPTITOXHTKKBPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

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 3.37

logP 3.7923

PSA 26.02

MR 71.0684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.77014

PM7_Total_Energy_ev -2380.75563

PM7_Electronic_Energy_ev -16775.58781

PM7_Dipole_Debye 1.88028

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev 0.186

PM7_COSMO_Area_square_ang 261.51

PM7_COSMO_Volue_cubic_ang 292.29

PM7_Electron_Affinity_ev -0.186

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 9.476

PM7_Global_Hardness_ev 4.738

PM7_Global_Softness_ev 0.21105951878429718

PM7_Chemical_Potential_ev -4.552

PM7_Electronigativity_ev 4.552

PM7_Back_Donation_Energy_ev -1.1845

PM7_Electrophilicity_ev 2.1866509075559306

OPENEYE_Name (2~{S},4~{S})-4-phenyltetralin-2-amine

SMILES c1ccc(cc1)C2c3ccccc3CC(C2)N

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

InChI 1/C16H17N/c17-14-10-13-8-4-5-9-15(13)16(11-14)12-6-2-1-3-7-12/h1-9,14,16H,10-11,17H2

InChI_3D 1S/C16H17N/c17-14-10-13-8-4-5-9-15(13)16(11-14)12-6-2-1-3-7-12/h1-9,14,16H,10-11,17H2/t14-,16+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,17/E:(2,3)(6,7)/rA:34cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s12s14;s13s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s17;s17;/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;5.1971,.7051,0;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;3.6445,1.4777,0;5.5183,1.0883,0;5.3684,.2353,0;

Duplicates CHEMBL103277_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p0.sdf

Formula	C₁₆H₁₇N
MW	223.32
InChIKey	ZPTITOXHTKKBPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
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	3.37
logP	3.7923
PSA	26.02
MR	71.0684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.77014
PM7_Total_Energy_ev	-2380.75563
PM7_Electronic_Energy_ev	-16775.58781
PM7_Dipole_Debye	1.88028
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	0.186
PM7_COSMO_Area_square_ang	261.51
PM7_COSMO_Volue_cubic_ang	292.29
PM7_Electron_Affinity_ev	-0.186
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	9.476
PM7_Global_Hardness_ev	4.738
PM7_Global_Softness_ev	0.21105951878429718
PM7_Chemical_Potential_ev	-4.552
PM7_Electronigativity_ev	4.552
PM7_Back_Donation_Energy_ev	-1.1845
PM7_Electrophilicity_ev	2.1866509075559306
OPENEYE_Name	(2~{S},4~{S})-4-phenyltetralin-2-amine
SMILES	c1ccc(cc1)C2c3ccccc3CC(C2)N
Canonical_SMILES	N[C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1
InChI	1/C16H17N/c17-14-10-13-8-4-5-9-15(13)16(11-14)12-6-2-1-3-7-12/h1-9,14,16H,10-11,17H2
InChI_3D	1S/C16H17N/c17-14-10-13-8-4-5-9-15(13)16(11-14)12-6-2-1-3-7-12/h1-9,14,16H,10-11,17H2/t14-,16+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,13,14,10,11,16,12,15,17/E:(2,3)(6,7)/rA:34cCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;;s10s12s14;s13s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s17;s17;/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;5.1971,.7051,0;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;3.6445,1.4777,0;5.5183,1.0883,0;5.3684,.2353,0;
Duplicates	CHEMBL103277_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103277_s0_p0.sdf