CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103994_s0_p7 (4112)

Formula C₂₆H₃₀N

MW 356.53

InChIKey KZXMZCLJNRSAAU-NXKAZTMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.63

logP 4.7196

PSA 16.61

MR 116.135

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.49204

PM7_Total_Energy_ev -3778.31703

PM7_Electronic_Energy_ev -32054.8522

PM7_Dipole_Debye 2.35972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.561

PM7_LUMO_Energy_ev -3.545

PM7_COSMO_Area_square_ang 423.46

PM7_COSMO_Volue_cubic_ang 481.32

PM7_Electron_Affinity_ev 3.545

PM7_Ionization_Energy_ev 11.561

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -7.553

PM7_Electronigativity_ev 7.553

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 7.116742639720559

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

SMILES c1ccc(cc1)C2c3ccccc3CC(C2)[NH2+]CCCCc4ccccc4

Canonical_SMILES C(C[NH2+][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/p+1/fC26H30N/h27H/q+1

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/p+1/t24-,26+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:5.0192,-3.381,0;6.4703,9.2398,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;7.1153,8.4755,0;5.485,9.069,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;6.7714,7.531,0;5.1411,8.1245,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;5.7826,7.3507,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;5.4405,6.411,0;5.0984,5.4713,0;4.7563,4.5317,0;4.4142,3.592,0;4.0722,2.6523,0;5.3404,-3.7642,0;6.6414,9.7096,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;7.6076,8.563,0;5.1642,9.4526,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;7.0939,7.1489,0;4.6484,8.0392,0;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;5.9103,6.2399,0;4.9707,6.582,0;5.5682,5.3003,0;4.6286,5.6424,0;5.2262,4.3606,0;4.2865,4.7027,0;4.8841,3.4209,0;3.9444,3.763,0;3.6023,2.8234,0;4.542,2.4813,0;

Duplicates CHEMBL103994_s0_p7;CHEMBL129296_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p7.sdf

Formula	C₂₆H₃₀N
MW	356.53
InChIKey	KZXMZCLJNRSAAU-NXKAZTMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.63
logP	4.7196
PSA	16.61
MR	116.135
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.49204
PM7_Total_Energy_ev	-3778.31703
PM7_Electronic_Energy_ev	-32054.8522
PM7_Dipole_Debye	2.35972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.561
PM7_LUMO_Energy_ev	-3.545
PM7_COSMO_Area_square_ang	423.46
PM7_COSMO_Volue_cubic_ang	481.32
PM7_Electron_Affinity_ev	3.545
PM7_Ionization_Energy_ev	11.561
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-7.553
PM7_Electronigativity_ev	7.553
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	7.116742639720559
OPENEYE_Name	4-phenylbutyl-[(2~{S},4~{S})-4-phenyltetralin-2-yl]ammonium
SMILES	c1ccc(cc1)C2c3ccccc3CC(C2)[NH2+]CCCCc4ccccc4
Canonical_SMILES	C(C[NH2+][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/p+1/fC26H30N/h27H/q+1
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/p+1/t24-,26+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:5.0192,-3.381,0;6.4703,9.2398,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;7.1153,8.4755,0;5.485,9.069,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;6.7714,7.531,0;5.1411,8.1245,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;5.7826,7.3507,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;5.4405,6.411,0;5.0984,5.4713,0;4.7563,4.5317,0;4.4142,3.592,0;4.0722,2.6523,0;5.3404,-3.7642,0;6.6414,9.7096,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;7.6076,8.563,0;5.1642,9.4526,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;7.0939,7.1489,0;4.6484,8.0392,0;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;5.9103,6.2399,0;4.9707,6.582,0;5.5682,5.3003,0;4.6286,5.6424,0;5.2262,4.3606,0;4.2865,4.7027,0;4.8841,3.4209,0;3.9444,3.763,0;3.6023,2.8234,0;4.542,2.4813,0;
Duplicates	CHEMBL103994_s0_p7;CHEMBL129296_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103994_s0_p7.sdf