CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190737_p0 (2532990)

Formula C₂₆H₃₉N

MW 365.6

InChIKey HAKXZSGXOKOWJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

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 8.39

logP 7.235

PSA 3.24

MR 121.801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.23146

PM7_Total_Energy_ev -3906.80123

PM7_Electronic_Energy_ev -36159.46944

PM7_Dipole_Debye 2.04019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 444.86

PM7_COSMO_Volue_cubic_ang 524.88

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 7.867

PM7_Global_Hardness_ev 3.9335

PM7_Global_Softness_ev 0.25422651582560063

PM7_Chemical_Potential_ev -4.4995

PM7_Electronigativity_ev 4.4995

PM7_Back_Donation_Energy_ev -0.983375

PM7_Electrophilicity_ev 2.573471494851913

OPENEYE_Name ~{N}-(2-cycloheptylethyl)-~{N}-[3-(1-naphthyl)propyl]butan-1-amine

SMILES c1ccc2c(c1)cccc2CCCN(CCC3CCCCCC3)CCCC

Canonical_SMILES CCCCN(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

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

AuxInfo 1/0/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)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.0844,7.5743,0;7.936,6.5854,0;7.3972,8.3104,0;7.066,6.0784,0;6.394,8.231,0;6.1294,6.4374,0;5.8331,7.3961,0;-.8789,7.5031,0;2.5985,2.5124,0;4.3199,6.517,0;-.0116,7.0054,0;2.5959,3.5124,0;.8558,6.5078,0;3.4552,6.0147,0;2.5932,4.5124,0;1.7232,6.0101,0;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;8.3651,7.9881,0;8.5501,7.3923,0;8.4346,6.6236,0;8.0848,6.108,0;7.248,8.7876,0;7.8293,8.5619,0;7.408,5.7137,0;6.7871,5.6635,0;5.9274,8.4109,0;6.466,8.7258,0;6.0576,5.9426,0;5.6309,6.3985,0;5.4913,7.761,0;-.6301,7.9368,0;-1.1278,7.0694,0;-1.3126,7.752,0;2.0985,2.5111,0;3.0985,2.5137,0;4.571,6.0847,0;4.0687,6.9494,0;-.2604,6.5718,0;.2373,7.4391,0;2.0959,3.5111,0;3.0959,3.5137,0;1.1046,6.9414,0;.607,6.0741,0;3.7064,5.5824,0;3.204,6.447,0;2.0932,4.5111,0;3.0932,4.5137,0;1.972,6.4437,0;1.4743,5.5764,0;

Duplicates CHEMBL5190737_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p0.sdf

Formula	C₂₆H₃₉N
MW	365.6
InChIKey	HAKXZSGXOKOWJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
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	8.39
logP	7.235
PSA	3.24
MR	121.801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.23146
PM7_Total_Energy_ev	-3906.80123
PM7_Electronic_Energy_ev	-36159.46944
PM7_Dipole_Debye	2.04019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	444.86
PM7_COSMO_Volue_cubic_ang	524.88
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	7.867
PM7_Global_Hardness_ev	3.9335
PM7_Global_Softness_ev	0.25422651582560063
PM7_Chemical_Potential_ev	-4.4995
PM7_Electronigativity_ev	4.4995
PM7_Back_Donation_Energy_ev	-0.983375
PM7_Electrophilicity_ev	2.573471494851913
OPENEYE_Name	~{N}-(2-cycloheptylethyl)-~{N}-[3-(1-naphthyl)propyl]butan-1-amine
SMILES	c1ccc2c(c1)cccc2CCCN(CCC3CCCCCC3)CCCC
Canonical_SMILES	CCCCN(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
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
AuxInfo	1/0/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)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.0844,7.5743,0;7.936,6.5854,0;7.3972,8.3104,0;7.066,6.0784,0;6.394,8.231,0;6.1294,6.4374,0;5.8331,7.3961,0;-.8789,7.5031,0;2.5985,2.5124,0;4.3199,6.517,0;-.0116,7.0054,0;2.5959,3.5124,0;.8558,6.5078,0;3.4552,6.0147,0;2.5932,4.5124,0;1.7232,6.0101,0;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;8.3651,7.9881,0;8.5501,7.3923,0;8.4346,6.6236,0;8.0848,6.108,0;7.248,8.7876,0;7.8293,8.5619,0;7.408,5.7137,0;6.7871,5.6635,0;5.9274,8.4109,0;6.466,8.7258,0;6.0576,5.9426,0;5.6309,6.3985,0;5.4913,7.761,0;-.6301,7.9368,0;-1.1278,7.0694,0;-1.3126,7.752,0;2.0985,2.5111,0;3.0985,2.5137,0;4.571,6.0847,0;4.0687,6.9494,0;-.2604,6.5718,0;.2373,7.4391,0;2.0959,3.5111,0;3.0959,3.5137,0;1.1046,6.9414,0;.607,6.0741,0;3.7064,5.5824,0;3.204,6.447,0;2.0932,4.5111,0;3.0932,4.5137,0;1.972,6.4437,0;1.4743,5.5764,0;
Duplicates	CHEMBL5190737_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190737_p0.sdf