CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102814_s0_p0 (2928)

Formula C₂₅H₂₇N

MW 341.5

InChIKey DLHHIMFCIUQZER-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 4

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 6.13

logP 5.7466

PSA 12.03

MR 110.071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.55752

PM7_Total_Energy_ev -3621.00601

PM7_Electronic_Energy_ev -30287.0761

PM7_Dipole_Debye 1.80806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev 0.219

PM7_COSMO_Area_square_ang 397.44

PM7_COSMO_Volue_cubic_ang 457.42

PM7_Electron_Affinity_ev -0.219

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 9.284

PM7_Global_Hardness_ev 4.642

PM7_Global_Softness_ev 0.2154243860404998

PM7_Chemical_Potential_ev -4.423

PM7_Electronigativity_ev 4.423

PM7_Back_Donation_Energy_ev -1.1605

PM7_Electrophilicity_ev 2.1071659844894444

OPENEYE_Name (2~{S},4~{S})-4-phenyl-~{N}-(3-phenylpropyl)tetralin-2-amine

SMILES c1ccc(cc1)C2c3ccccc3CC(C2)NCCCc4ccccc4

Canonical_SMILES c1ccc(cc1)CCCN[C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1

InChI 1/C25H27N/c1-3-10-20(11-4-1)12-9-17-26-23-18-22-15-7-8-16-24(22)25(19-23)21-13-5-2-6-14-21/h1-8,10-11,13-16,23,25-26H,9,12,17-19H2

InChI_3D 1S/C25H27N/c1-3-10-20(11-4-1)12-9-17-26-23-18-22-15-7-8-16-24(22)25(19-23)21-13-5-2-6-14-21/h1-8,10-11,13-16,23,25-26H,9,12,17-19H2/t23-,25+/m1/s1

AuxInfo 1/0/N:2,1,7,8,3,4,5,6,24,13,14,23,9,10,11,12,25,19,20,18,15,16,22,17,21,26/E:(3,4)(5,6)(10,11)(13,14)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s16;d13s14;s16;;s15s17s20;s19s20;s18;s23;s24;s22s25;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;/rC:5.0192,-3.381,0;9.9913,3.6956,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;9.3508,4.4636,0;9.6519,2.7549,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;8.3608,4.2891,0;8.662,2.5804,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;8.0114,3.3466,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;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;10.4837,3.7824,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;9.5225,4.9332,0;9.9739,2.3723,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;8.0406,4.6731,0;8.4923,2.1101,0;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;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 CHEMBL102814_s0_p0;CHEMBL338437_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102814_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102814_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102814_s0_p0.sdf

Formula	C₂₅H₂₇N
MW	341.5
InChIKey	DLHHIMFCIUQZER-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	4
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	6.13
logP	5.7466
PSA	12.03
MR	110.071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.55752
PM7_Total_Energy_ev	-3621.00601
PM7_Electronic_Energy_ev	-30287.0761
PM7_Dipole_Debye	1.80806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	0.219
PM7_COSMO_Area_square_ang	397.44
PM7_COSMO_Volue_cubic_ang	457.42
PM7_Electron_Affinity_ev	-0.219
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	9.284
PM7_Global_Hardness_ev	4.642
PM7_Global_Softness_ev	0.2154243860404998
PM7_Chemical_Potential_ev	-4.423
PM7_Electronigativity_ev	4.423
PM7_Back_Donation_Energy_ev	-1.1605
PM7_Electrophilicity_ev	2.1071659844894444
OPENEYE_Name	(2~{S},4~{S})-4-phenyl-~{N}-(3-phenylpropyl)tetralin-2-amine
SMILES	c1ccc(cc1)C2c3ccccc3CC(C2)NCCCc4ccccc4
Canonical_SMILES	c1ccc(cc1)CCCN[C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1
InChI	1/C25H27N/c1-3-10-20(11-4-1)12-9-17-26-23-18-22-15-7-8-16-24(22)25(19-23)21-13-5-2-6-14-21/h1-8,10-11,13-16,23,25-26H,9,12,17-19H2
InChI_3D	1S/C25H27N/c1-3-10-20(11-4-1)12-9-17-26-23-18-22-15-7-8-16-24(22)25(19-23)21-13-5-2-6-14-21/h1-8,10-11,13-16,23,25-26H,9,12,17-19H2/t23-,25+/m1/s1
AuxInfo	1/0/N:2,1,7,8,3,4,5,6,24,13,14,23,9,10,11,12,25,19,20,18,15,16,22,17,21,26/E:(3,4)(5,6)(10,11)(13,14)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s16;d13s14;s16;;s15s17s20;s19s20;s18;s23;s24;s22s25;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;/rC:5.0192,-3.381,0;9.9913,3.6956,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;9.3508,4.4636,0;9.6519,2.7549,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;8.3608,4.2891,0;8.662,2.5804,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;8.0114,3.3466,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;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;10.4837,3.7824,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;9.5225,4.9332,0;9.9739,2.3723,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;8.0406,4.6731,0;8.4923,2.1101,0;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;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	CHEMBL102814_s0_p0;CHEMBL338437_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102814_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102814_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102814_s0_p0.sdf