CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103994_s0_p0 (4111)

Formula C₂₆H₂₉N

MW 355.52

InChIKey KZXMZCLJNRSAAU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 6.63

logP 6.1367

PSA 12.03

MR 114.878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.1906

PM7_Total_Energy_ev -3770.99661

PM7_Electronic_Energy_ev -31625.2274

PM7_Dipole_Debye 1.55754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 420.67

PM7_COSMO_Volue_cubic_ang 475.97

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 9.309

PM7_Global_Hardness_ev 4.6545

PM7_Global_Softness_ev 0.21484584810398538

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.163625

PM7_Electrophilicity_ev 2.100081883123859

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

SMILES c1ccc(cc1)C2c3ccccc3CC(C2)NCCCCc4ccccc4

Canonical_SMILES C(CN[C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1)CCc1ccccc1

InChI 1/C26H29N/c1-3-11-21(12-4-1)13-9-10-18-27-24-19-23-16-7-8-17-25(23)26(20-24)22-14-5-2-6-15-22/h1-8,11-12,14-17,24,26-27H,9-10,13,18-20H2

InChI_3D 1S/C26H29N/c1-3-11-21(12-4-1)13-9-10-18-27-24-19-23-16-7-8-17-25(23)26(20-24)22-14-5-2-6-15-22/h1-8,11-12,14-17,24,26-27H,9-10,13,18-20H2/t24-,26+/m1/s1

AuxInfo 1/0/N:2,1,7,8,3,4,5,6,24,25,13,14,23,9,10,11,12,26,19,20,18,15,16,22,17,21,27/E:(3,4)(5,6)(11,12)(14,15)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s16;d13s14;s16;;s15s17s20;s19s20;s18;s23;s24;s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:5.0192,-3.381,0;10.9761,3.8692,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;10.3356,4.6371,0;10.6368,2.9285,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;9.3457,4.4627,0;9.6468,2.754,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;8.9963,3.5202,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;8.0114,3.3466,0;7.0266,3.1731,0;6.0418,2.9995,0;5.057,2.8259,0;4.0722,2.6523,0;5.3404,-3.7642,0;11.4685,3.956,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;10.5073,5.1067,0;10.9587,2.5459,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;9.0254,4.8467,0;9.4772,2.2837,0;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;7.9246,3.839,0;8.0982,2.8542,0;6.9398,3.6655,0;7.1134,2.6806,0;5.955,3.4919,0;6.1286,2.5071,0;4.9702,3.3183,0;5.1438,2.3335,0;3.7508,3.0354,0;

Duplicates CHEMBL103994_s0_p0;CHEMBL129296_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p0.sdf

Formula	C₂₆H₂₉N
MW	355.52
InChIKey	KZXMZCLJNRSAAU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	6.63
logP	6.1367
PSA	12.03
MR	114.878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.1906
PM7_Total_Energy_ev	-3770.99661
PM7_Electronic_Energy_ev	-31625.2274
PM7_Dipole_Debye	1.55754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	420.67
PM7_COSMO_Volue_cubic_ang	475.97
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	9.309
PM7_Global_Hardness_ev	4.6545
PM7_Global_Softness_ev	0.21484584810398538
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.163625
PM7_Electrophilicity_ev	2.100081883123859
OPENEYE_Name	(2~{S},4~{S})-4-phenyl-~{N}-(4-phenylbutyl)tetralin-2-amine
SMILES	c1ccc(cc1)C2c3ccccc3CC(C2)NCCCCc4ccccc4
Canonical_SMILES	C(CN[C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1)CCc1ccccc1
InChI	1/C26H29N/c1-3-11-21(12-4-1)13-9-10-18-27-24-19-23-16-7-8-17-25(23)26(20-24)22-14-5-2-6-15-22/h1-8,11-12,14-17,24,26-27H,9-10,13,18-20H2
InChI_3D	1S/C26H29N/c1-3-11-21(12-4-1)13-9-10-18-27-24-19-23-16-7-8-17-25(23)26(20-24)22-14-5-2-6-15-22/h1-8,11-12,14-17,24,26-27H,9-10,13,18-20H2/t24-,26+/m1/s1
AuxInfo	1/0/N:2,1,7,8,3,4,5,6,24,25,13,14,23,9,10,11,12,26,19,20,18,15,16,22,17,21,27/E:(3,4)(5,6)(11,12)(14,15)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s16;d13s14;s16;;s15s17s20;s19s20;s18;s23;s24;s25;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:5.0192,-3.381,0;10.9761,3.8692,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;10.3356,4.6371,0;10.6368,2.9285,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;9.3457,4.4627,0;9.6468,2.754,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;8.9963,3.5202,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;8.0114,3.3466,0;7.0266,3.1731,0;6.0418,2.9995,0;5.057,2.8259,0;4.0722,2.6523,0;5.3404,-3.7642,0;11.4685,3.956,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;10.5073,5.1067,0;10.9587,2.5459,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;9.0254,4.8467,0;9.4772,2.2837,0;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;7.9246,3.839,0;8.0982,2.8542,0;6.9398,3.6655,0;7.1134,2.6806,0;5.955,3.4919,0;6.1286,2.5071,0;4.9702,3.3183,0;5.1438,2.3335,0;3.7508,3.0354,0;
Duplicates	CHEMBL103994_s0_p0;CHEMBL129296_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p0.sdf