CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190737_p7 (2532991)

Formula C₂₆H₄₀N

MW 366.61

InChIKey HAKXZSGXOKOWJV-JISLOJEINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

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 8.39

logP 5.8179

PSA 4.44

MR 123.059

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.43429

PM7_Total_Energy_ev -3914.36863

PM7_Electronic_Energy_ev -36539.56277

PM7_Dipole_Debye 7.58598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.837

PM7_LUMO_Energy_ev -3.498

PM7_COSMO_Area_square_ang 448.45

PM7_COSMO_Volue_cubic_ang 524.67

PM7_Electron_Affinity_ev 3.498

PM7_Ionization_Energy_ev 10.837

PM7_Energy_Gap_ev 7.339

PM7_Global_Hardness_ev 3.6695

PM7_Global_Softness_ev 0.2725166916473634

PM7_Chemical_Potential_ev -7.1675

PM7_Electronigativity_ev 7.1675

PM7_Back_Donation_Energy_ev -0.917375

PM7_Electrophilicity_ev 7.000007664531952

OPENEYE_Name (~{R})-butyl-(2-cycloheptylethyl)-[3-(1-naphthyl)propyl]ammonium

SMILES c1ccc2c(c1)cccc2CCC[NH+](CCC3CCCCCC3)CCCC

Canonical_SMILES CCCC[N@@H+](CCC1CCCCCC1)CCCc1cccc2c1cccc2

InChI 1/C26H39N/c1-2-3-20-27(22-19-23-12-6-4-5-7-13-23)21-11-17-25-16-10-15-24-14-8-9-18-26(24)25/h8-10,14-16,18,23H,2-7,11-13,17,19-22H2,1H3/p+1/fC26H40N/h27H/q+1

InChI_3D 1S/C26H39N/c1-2-3-20-27(22-19-23-12-6-4-5-7-13-23)21-11-17-25-16-10-15-24-14-8-9-18-26(24)25/h8-10,14-16,18,23H,2-7,11-13,17,19-22H2,1H3/p+1

AuxInfo 1/1/N:18,21,23,11,12,13,14,1,2,3,22,15,16,4,6,7,19,5,20,26,25,24,17,8,10,9,27/E:(4,5)(6,7)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;s11;s12;s13;s14;s15s16;;s10;s17;s18;s19;s21;s20;s22;s23;s24s25s26;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;-3.1931,4.5202,0;-2.5659,3.7413,0;-2.9712,5.5025,0;-1.559,3.7427,0;-2.065,5.9402,0;-.9315,4.5252,0;-1.1595,5.5024,0;2.5798,9.5124,0;2.5985,2.5124,0;.5905,5.507,0;2.5825,8.5124,0;2.5959,3.5124,0;2.5852,7.5124,0;1.5905,5.5097,0;2.5932,4.5124,0;2.5878,6.5124,0;2.5905,5.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;-3.6443,4.7358,0;-3.5033,4.1281,0;-3.0157,3.5227,0;-2.4535,3.2541,0;-3.0832,5.9898,0;-3.4712,5.5016,0;-1.6702,3.2552,0;-1.1088,3.5251,0;-1.753,6.3309,0;-2.3769,6.331,0;-.6199,4.1342,0;-.4815,4.7432,0;-1.0485,5.9899,0;2.0798,9.511,0;3.0798,9.5137,0;2.5785,10.0124,0;3.0985,2.5137,0;2.0985,2.5111,0;.5919,5.007,0;.5892,6.007,0;2.0825,8.511,0;3.0825,8.5137,0;3.0959,3.5137,0;2.0959,3.5111,0;2.0852,7.511,0;3.0852,7.5137,0;1.5919,5.0097,0;1.5892,6.0097,0;2.0932,4.5111,0;3.0932,4.5137,0;2.0878,6.511,0;3.0878,6.5137,0;3.0905,5.5137,0;

Duplicates CHEMBL5190737_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p7.sdf

Formula	C₂₆H₄₀N
MW	366.61
InChIKey	HAKXZSGXOKOWJV-JISLOJEINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
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	8.39
logP	5.8179
PSA	4.44
MR	123.059
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.43429
PM7_Total_Energy_ev	-3914.36863
PM7_Electronic_Energy_ev	-36539.56277
PM7_Dipole_Debye	7.58598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.837
PM7_LUMO_Energy_ev	-3.498
PM7_COSMO_Area_square_ang	448.45
PM7_COSMO_Volue_cubic_ang	524.67
PM7_Electron_Affinity_ev	3.498
PM7_Ionization_Energy_ev	10.837
PM7_Energy_Gap_ev	7.339
PM7_Global_Hardness_ev	3.6695
PM7_Global_Softness_ev	0.2725166916473634
PM7_Chemical_Potential_ev	-7.1675
PM7_Electronigativity_ev	7.1675
PM7_Back_Donation_Energy_ev	-0.917375
PM7_Electrophilicity_ev	7.000007664531952
OPENEYE_Name	(~{R})-butyl-(2-cycloheptylethyl)-[3-(1-naphthyl)propyl]ammonium
SMILES	c1ccc2c(c1)cccc2CCC[NH+](CCC3CCCCCC3)CCCC
Canonical_SMILES	CCCC[N@@H+](CCC1CCCCCC1)CCCc1cccc2c1cccc2
InChI	1/C26H39N/c1-2-3-20-27(22-19-23-12-6-4-5-7-13-23)21-11-17-25-16-10-15-24-14-8-9-18-26(24)25/h8-10,14-16,18,23H,2-7,11-13,17,19-22H2,1H3/p+1/fC26H40N/h27H/q+1
InChI_3D	1S/C26H39N/c1-2-3-20-27(22-19-23-12-6-4-5-7-13-23)21-11-17-25-16-10-15-24-14-8-9-18-26(24)25/h8-10,14-16,18,23H,2-7,11-13,17,19-22H2,1H3/p+1
AuxInfo	1/1/N:18,21,23,11,12,13,14,1,2,3,22,15,16,4,6,7,19,5,20,26,25,24,17,8,10,9,27/E:(4,5)(6,7)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s11;s11;s12;s13;s14;s15s16;;s10;s17;s18;s19;s21;s20;s22;s23;s24s25s26;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;-3.1931,4.5202,0;-2.5659,3.7413,0;-2.9712,5.5025,0;-1.559,3.7427,0;-2.065,5.9402,0;-.9315,4.5252,0;-1.1595,5.5024,0;2.5798,9.5124,0;2.5985,2.5124,0;.5905,5.507,0;2.5825,8.5124,0;2.5959,3.5124,0;2.5852,7.5124,0;1.5905,5.5097,0;2.5932,4.5124,0;2.5878,6.5124,0;2.5905,5.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;-3.6443,4.7358,0;-3.5033,4.1281,0;-3.0157,3.5227,0;-2.4535,3.2541,0;-3.0832,5.9898,0;-3.4712,5.5016,0;-1.6702,3.2552,0;-1.1088,3.5251,0;-1.753,6.3309,0;-2.3769,6.331,0;-.6199,4.1342,0;-.4815,4.7432,0;-1.0485,5.9899,0;2.0798,9.511,0;3.0798,9.5137,0;2.5785,10.0124,0;3.0985,2.5137,0;2.0985,2.5111,0;.5919,5.007,0;.5892,6.007,0;2.0825,8.511,0;3.0825,8.5137,0;3.0959,3.5137,0;2.0959,3.5111,0;2.0852,7.511,0;3.0852,7.5137,0;1.5919,5.0097,0;1.5892,6.0097,0;2.0932,4.5111,0;3.0932,4.5137,0;2.0878,6.511,0;3.0878,6.5137,0;3.0905,5.5137,0;
Duplicates	CHEMBL5190737_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p7.sdf