CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102322_s0_p0 (2472)

Formula C₂₅H₂₇N

MW 341.5

InChIKey FVMDCJNCPHANNG-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 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 5.3078

PSA 3.24

MR 110.165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.02028

PM7_Total_Energy_ev -3620.73243

PM7_Electronic_Energy_ev -31206.27561

PM7_Dipole_Debye 1.4949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.756

PM7_LUMO_Energy_ev 0.25

PM7_COSMO_Area_square_ang 392.49

PM7_COSMO_Volue_cubic_ang 455.7

PM7_Electron_Affinity_ev -0.25

PM7_Ionization_Energy_ev 8.756

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.253

PM7_Electronigativity_ev 4.253

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.0084398178991782

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

SMILES c1ccc(cc1)C2c3ccccc3CC(C2)N(C)CCc4ccccc4

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

InChI 1/C25H27N/c1-26(17-16-20-10-4-2-5-11-20)23-18-22-14-8-9-15-24(22)25(19-23)21-12-6-3-7-13-21/h2-15,23,25H,16-19H2,1H3

InChI_3D 1S/C25H27N/c1-26(17-16-20-10-4-2-5-11-20)23-18-22-14-8-9-15-24(22)25(19-23)21-12-6-3-7-13-21/h2-15,23,25H,16-19H2,1H3/t23-,25+/m1/s1

AuxInfo 1/0/N:23,2,1,7,8,3,4,5,6,13,14,9,10,11,12,24,25,19,20,18,15,16,22,17,21,26/E:(4,5)(6,7)(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s16;d13s14;s16;;s15s17s20;s19s20;;s18;s24;s22s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;/rC:5.0192,-3.381,0;.8518,6.4907,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;.507,5.552,0;1.8361,6.6672,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;1.1531,4.782,0;2.4822,5.8971,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;2.144,4.9506,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;5.057,2.8259,0;2.7867,4.1845,0;3.4294,3.4184,0;4.0722,2.6523,0;5.3404,-3.7642,0;.5304,6.8738,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;.0144,5.466,0;2.0065,7.1373,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;.9806,4.3126,0;2.9744,5.9853,0;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;2.4036,3.8631,0;3.1697,4.5059,0;3.0464,3.097,0;3.8125,3.7398,0;

Duplicates CHEMBL102322_s0_p0;CHEMBL127853_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p0.sdf

Formula	C₂₅H₂₇N
MW	341.5
InChIKey	FVMDCJNCPHANNG-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	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	5.3078
PSA	3.24
MR	110.165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.02028
PM7_Total_Energy_ev	-3620.73243
PM7_Electronic_Energy_ev	-31206.27561
PM7_Dipole_Debye	1.4949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.756
PM7_LUMO_Energy_ev	0.25
PM7_COSMO_Area_square_ang	392.49
PM7_COSMO_Volue_cubic_ang	455.7
PM7_Electron_Affinity_ev	-0.25
PM7_Ionization_Energy_ev	8.756
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.253
PM7_Electronigativity_ev	4.253
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.0084398178991782
OPENEYE_Name	(2~{S},4~{S})-~{N}-methyl-4-phenyl-~{N}-(2-phenylethyl)tetralin-2-amine
SMILES	c1ccc(cc1)C2c3ccccc3CC(C2)N(C)CCc4ccccc4
Canonical_SMILES	CN([C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1)CCc1ccccc1
InChI	1/C25H27N/c1-26(17-16-20-10-4-2-5-11-20)23-18-22-14-8-9-15-24(22)25(19-23)21-12-6-3-7-13-21/h2-15,23,25H,16-19H2,1H3
InChI_3D	1S/C25H27N/c1-26(17-16-20-10-4-2-5-11-20)23-18-22-14-8-9-15-24(22)25(19-23)21-12-6-3-7-13-21/h2-15,23,25H,16-19H2,1H3/t23-,25+/m1/s1
AuxInfo	1/0/N:23,2,1,7,8,3,4,5,6,13,14,9,10,11,12,24,25,19,20,18,15,16,22,17,21,26/E:(4,5)(6,7)(10,11)(12,13)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s16;d13s14;s16;;s15s17s20;s19s20;;s18;s24;s22s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;/rC:5.0192,-3.381,0;.8518,6.4907,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;.507,5.552,0;1.8361,6.6672,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;1.1531,4.782,0;2.4822,5.8971,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;2.144,4.9506,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;5.057,2.8259,0;2.7867,4.1845,0;3.4294,3.4184,0;4.0722,2.6523,0;5.3404,-3.7642,0;.5304,6.8738,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;.0144,5.466,0;2.0065,7.1373,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;.9806,4.3126,0;2.9744,5.9853,0;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;2.4036,3.8631,0;3.1697,4.5059,0;3.0464,3.097,0;3.8125,3.7398,0;
Duplicates	CHEMBL102322_s0_p0;CHEMBL127853_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p0.sdf