CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102322_s0_p7 (2473)

Formula C₂₅H₂₈N

MW 342.5

InChIKey FVMDCJNCPHANNG-SZWQRZFUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 3.8907

PSA 4.44

MR 111.423

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 198.88207

PM7_Total_Energy_ev -3628.15502

PM7_Electronic_Energy_ev -31675.09602

PM7_Dipole_Debye 8.35622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.904

PM7_LUMO_Energy_ev -3.667

PM7_COSMO_Area_square_ang 394.18

PM7_COSMO_Volue_cubic_ang 461.19

PM7_Electron_Affinity_ev 3.667

PM7_Ionization_Energy_ev 11.904

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -7.7855

PM7_Electronigativity_ev 7.7855

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 7.358748361053782

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

SMILES c1ccc(cc1)C2c3ccccc3CC(C2)[NH+](C)CCc4ccccc4

Canonical_SMILES C[N@@H+]([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/p+1/fC25H28N/h26H/q+1

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/p+1/t23-,25+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:5.0192,-3.381,0;8.7803,.9383,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;8.016,.2934,0;8.6095,1.9237,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;7.0715,.6372,0;7.665,2.2675,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;6.8912,1.6261,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4142,3.592,0;5.9515,1.9681,0;5.0118,2.3102,0;4.0722,2.6523,0;5.3404,-3.7642,0;9.2501,.7673,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;8.1035,-.1989,0;8.9931,2.2445,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;6.6894,.3147,0;7.5797,2.7602,0;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;5.7804,1.4983,0;6.1225,2.438,0;4.8408,1.8404,0;5.1829,2.7801,0;3.6023,2.8234,0;

Duplicates CHEMBL102322_s0_p7;CHEMBL127853_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p7.sdf

Formula	C₂₅H₂₈N
MW	342.5
InChIKey	FVMDCJNCPHANNG-SZWQRZFUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	3.8907
PSA	4.44
MR	111.423
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	198.88207
PM7_Total_Energy_ev	-3628.15502
PM7_Electronic_Energy_ev	-31675.09602
PM7_Dipole_Debye	8.35622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.904
PM7_LUMO_Energy_ev	-3.667
PM7_COSMO_Area_square_ang	394.18
PM7_COSMO_Volue_cubic_ang	461.19
PM7_Electron_Affinity_ev	3.667
PM7_Ionization_Energy_ev	11.904
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-7.7855
PM7_Electronigativity_ev	7.7855
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	7.358748361053782
OPENEYE_Name	(~{R})-methyl-(2-phenylethyl)-[(2~{S},4~{S})-4-phenyltetralin-2-yl]ammonium
SMILES	c1ccc(cc1)C2c3ccccc3CC(C2)[NH+](C)CCc4ccccc4
Canonical_SMILES	C[N@@H+]([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/p+1/fC25H28N/h26H/q+1
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/p+1/t23-,25+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:5.0192,-3.381,0;8.7803,.9383,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;8.016,.2934,0;8.6095,1.9237,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;7.0715,.6372,0;7.665,2.2675,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;6.8912,1.6261,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;4.4142,3.592,0;5.9515,1.9681,0;5.0118,2.3102,0;4.0722,2.6523,0;5.3404,-3.7642,0;9.2501,.7673,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;8.1035,-.1989,0;8.9931,2.2445,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;6.6894,.3147,0;7.5797,2.7602,0;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;5.7804,1.4983,0;6.1225,2.438,0;4.8408,1.8404,0;5.1829,2.7801,0;3.6023,2.8234,0;
Duplicates	CHEMBL102322_s0_p7;CHEMBL127853_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102322_s0_p7.sdf