CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194928 (2537584)

Formula C₁₈H₂₇N

MW 257.42

InChIKey BDHGRYZIDHZDQU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.49

logP 4.8647

PSA 3.24

MR 87.585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.31531

PM7_Total_Energy_ev -2762.44429

PM7_Electronic_Energy_ev -21606.31118

PM7_Dipole_Debye 2.60077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.68

PM7_LUMO_Energy_ev 0.616

PM7_COSMO_Area_square_ang 314.86

PM7_COSMO_Volue_cubic_ang 351.31

PM7_Electron_Affinity_ev -0.616

PM7_Ionization_Energy_ev 7.68

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -3.532

PM7_Electronigativity_ev 3.532

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 1.5037396335583413

OPENEYE_Name 1-(3-cyclohexylpropyl)-3,4-dihydro-2~{H}-quinoline

SMILES c1ccc2c(c1)CCCN2CCCC3CCCCC3

Canonical_SMILES C1CCC(CC1)CCCN1CCCc2c1cccc2

InChI 1/C18H27N/c1-2-8-16(9-3-1)10-6-14-19-15-7-12-17-11-4-5-13-18(17)19/h4-5,11,13,16H,1-3,6-10,12,14-15H2

InChI_3D 1S/C18H27N/c1-2-8-16(9-3-1)10-6-14-19-15-7-12-17-11-4-5-13-18(17)19/h4-5,11,13,16H,1-3,6-10,12,14-15H2

AuxInfo 1/0/N:9,10,11,1,2,17,8,12,13,16,3,7,4,18,14,15,5,6,19/E:(2,3)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;s9;s9;s10;s11;s8;s12s13;s15;s16;s17;s6s14s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.9261,7.7962,0;4.2663,6.8558,0;2.9426,7.9775,0;3.6164,6.0889,0;2.2928,7.2107,0;3.4848,1.0014,0;2.6263,6.2625,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.929,8.2962,0;4.4188,7.8811,0;4.7,7.1045,0;4.5862,6.4715,0;2.5111,8.2301,0;3.1169,8.4462,0;4.0487,5.8377,0;3.4449,5.6193,0;1.8576,6.9645,0;1.974,7.5959,0;3.6585,1.4703,0;3.9768,.9121,0;2.1334,6.179,0;3.1212,4.511,0;2.1212,4.5139,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;

Duplicates CHEMBL5194928

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194928.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194928.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194928.sdf

Formula	C₁₈H₂₇N
MW	257.42
InChIKey	BDHGRYZIDHZDQU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.49
logP	4.8647
PSA	3.24
MR	87.585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.31531
PM7_Total_Energy_ev	-2762.44429
PM7_Electronic_Energy_ev	-21606.31118
PM7_Dipole_Debye	2.60077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.68
PM7_LUMO_Energy_ev	0.616
PM7_COSMO_Area_square_ang	314.86
PM7_COSMO_Volue_cubic_ang	351.31
PM7_Electron_Affinity_ev	-0.616
PM7_Ionization_Energy_ev	7.68
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-3.532
PM7_Electronigativity_ev	3.532
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	1.5037396335583413
OPENEYE_Name	1-(3-cyclohexylpropyl)-3,4-dihydro-2~{H}-quinoline
SMILES	c1ccc2c(c1)CCCN2CCCC3CCCCC3
Canonical_SMILES	C1CCC(CC1)CCCN1CCCc2c1cccc2
InChI	1/C18H27N/c1-2-8-16(9-3-1)10-6-14-19-15-7-12-17-11-4-5-13-18(17)19/h4-5,11,13,16H,1-3,6-10,12,14-15H2
InChI_3D	1S/C18H27N/c1-2-8-16(9-3-1)10-6-14-19-15-7-12-17-11-4-5-13-18(17)19/h4-5,11,13,16H,1-3,6-10,12,14-15H2
AuxInfo	1/0/N:9,10,11,1,2,17,8,12,13,16,3,7,4,18,14,15,5,6,19/E:(2,3)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;s9;s9;s10;s11;s8;s12s13;s15;s16;s17;s6s14s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.9261,7.7962,0;4.2663,6.8558,0;2.9426,7.9775,0;3.6164,6.0889,0;2.2928,7.2107,0;3.4848,1.0014,0;2.6263,6.2625,0;2.6212,4.5125,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6125,1.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;3.929,8.2962,0;4.4188,7.8811,0;4.7,7.1045,0;4.5862,6.4715,0;2.5111,8.2301,0;3.1169,8.4462,0;4.0487,5.8377,0;3.4449,5.6193,0;1.8576,6.9645,0;1.974,7.5959,0;3.6585,1.4703,0;3.9768,.9121,0;2.1334,6.179,0;3.1212,4.511,0;2.1212,4.5139,0;3.1183,3.511,0;2.1183,3.5139,0;3.1154,2.511,0;2.1154,2.514,0;
Duplicates	CHEMBL5194928
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194928.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194928.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194928.sdf