CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187577_s0 (2529496)

Formula C₂₅H₂₇ClN₂O₂

MW 422.95

InChIKey FHQAWHPCUUGLFM-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.17

logP 6.5637

PSA 51.22

MR 123.421

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.60051

PM7_Total_Energy_ev -4665.29333

PM7_Electronic_Energy_ev -39804.55154

PM7_Dipole_Debye 4.69816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 439.78

PM7_COSMO_Volue_cubic_ang 513.01

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -5.0245

PM7_Electronigativity_ev 5.0245

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 3.1388288263085915

OPENEYE_Name (2~{R})-~{N}-(4-chlorophenyl)-2-[4-(4-quinolyloxy)cyclohexyl]butanamide

SMILES c1ccc2c(c1)c(ccn2)OC3CCC(CC3)C(C(=O)Nc4ccc(cc4)Cl)CC

Canonical_SMILES CC[C@@H](C(=O)Nc1ccc(cc1)Cl)[C@@H]1CC[C@H](CC1)Oc1ccnc2c1cccc2

InChI 1/C25H27ClN2O2/c1-2-21(25(29)28-19-11-9-18(26)10-12-19)17-7-13-20(14-8-17)30-24-15-16-27-23-6-4-3-5-22(23)24/h3-6,9-12,15-17,20-21H,2,7-8,13-14H2,1H3,(H,28,29)/f/h28H

InChI_3D 1S/C25H27ClN2O2/c1-2-21(25(29)28-19-11-9-18(26)10-12-19)17-7-13-20(14-8-17)30-24-15-16-27-23-6-4-3-5-22(23)24/h3-6,9-12,15-17,20-21H,2,7-8,13-14H2,1H3,(H,28,29)/t17-,20-,21-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,17,18,7,8,5,6,19,20,9,10,21,15,13,22,25,11,12,14,16,30,26,27,28,29/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s9;d3;d4s11;s5d6;d9s11;s7d8;;;;s17;s18;s17s18;s19s20;;s23;s16s21s24;d10s12;s13s16;d16;s14s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s27;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.616,-8.2548,0;4.1209,-7.3746,0;5.106,-9.1211,0;3.6109,-8.2408,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;5.1208,-7.386,0;2.6039,-.5053,0;4.1009,-9.1184,0;5.1356,-5.654,0;3.1509,-3.7262,0;4.7857,-3.1451,0;2.8142,-2.779,0;4.449,-2.1979,0;4.1349,-3.9044,0;3.4615,-2.0101,0;7.3664,-5.807,0;6.5047,-5.2996,0;5.6429,-4.7923,0;2.6125,1.5125,0;5.6282,-6.5242,0;4.1356,-5.6455,0;2.5983,-1.5053,0;3.5935,-9.9802,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.116,-8.2584,0;3.8752,-6.9391,0;5.3536,-9.5554,0;3.1109,-8.2351,0;3.9121,-.2597,0;3.9191,1.2491,0;3.1481,-4.2262,0;2.6579,-3.8098,0;5.2208,-2.8988,0;5.1034,-3.5311,0;2.3798,-3.0266,0;2.4942,-2.3948,0;4.4547,-1.698,0;4.9422,-2.1158,0;3.9608,-4.3731,0;3.637,-1.5419,0;7.6201,-5.3761,0;7.1127,-6.2378,0;7.7973,-6.0606,0;6.251,-5.7305,0;6.7583,-4.8687,0;5.8966,-4.3614,0;6.1282,-6.5285,0;

Duplicates CHEMBL5187577_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187577_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187577_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187577_s0.sdf

Formula	C₂₅H₂₇ClN₂O₂
MW	422.95
InChIKey	FHQAWHPCUUGLFM-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.17
logP	6.5637
PSA	51.22
MR	123.421
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.60051
PM7_Total_Energy_ev	-4665.29333
PM7_Electronic_Energy_ev	-39804.55154
PM7_Dipole_Debye	4.69816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	439.78
PM7_COSMO_Volue_cubic_ang	513.01
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-5.0245
PM7_Electronigativity_ev	5.0245
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	3.1388288263085915
OPENEYE_Name	(2~{R})-~{N}-(4-chlorophenyl)-2-[4-(4-quinolyloxy)cyclohexyl]butanamide
SMILES	c1ccc2c(c1)c(ccn2)OC3CCC(CC3)C(C(=O)Nc4ccc(cc4)Cl)CC
Canonical_SMILES	CC[C@@H](C(=O)Nc1ccc(cc1)Cl)[C@@H]1CC[C@H](CC1)Oc1ccnc2c1cccc2
InChI	1/C25H27ClN2O2/c1-2-21(25(29)28-19-11-9-18(26)10-12-19)17-7-13-20(14-8-17)30-24-15-16-27-23-6-4-3-5-22(23)24/h3-6,9-12,15-17,20-21H,2,7-8,13-14H2,1H3,(H,28,29)/f/h28H
InChI_3D	1S/C25H27ClN2O2/c1-2-21(25(29)28-19-11-9-18(26)10-12-19)17-7-13-20(14-8-17)30-24-15-16-27-23-6-4-3-5-22(23)24/h3-6,9-12,15-17,20-21H,2,7-8,13-14H2,1H3,(H,28,29)/t17-,20-,21-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,17,18,7,8,5,6,19,20,9,10,21,15,13,22,25,11,12,14,16,30,26,27,28,29/E:(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;s9;d3;d4s11;s5d6;d9s11;s7d8;;;;s17;s18;s17s18;s19s20;;s23;s16s21s24;d10s12;s13s16;d16;s14s22;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s27;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;5.616,-8.2548,0;4.1209,-7.3746,0;5.106,-9.1211,0;3.6109,-8.2408,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;5.1208,-7.386,0;2.6039,-.5053,0;4.1009,-9.1184,0;5.1356,-5.654,0;3.1509,-3.7262,0;4.7857,-3.1451,0;2.8142,-2.779,0;4.449,-2.1979,0;4.1349,-3.9044,0;3.4615,-2.0101,0;7.3664,-5.807,0;6.5047,-5.2996,0;5.6429,-4.7923,0;2.6125,1.5125,0;5.6282,-6.5242,0;4.1356,-5.6455,0;2.5983,-1.5053,0;3.5935,-9.9802,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;6.116,-8.2584,0;3.8752,-6.9391,0;5.3536,-9.5554,0;3.1109,-8.2351,0;3.9121,-.2597,0;3.9191,1.2491,0;3.1481,-4.2262,0;2.6579,-3.8098,0;5.2208,-2.8988,0;5.1034,-3.5311,0;2.3798,-3.0266,0;2.4942,-2.3948,0;4.4547,-1.698,0;4.9422,-2.1158,0;3.9608,-4.3731,0;3.637,-1.5419,0;7.6201,-5.3761,0;7.1127,-6.2378,0;7.7973,-6.0606,0;6.251,-5.7305,0;6.7583,-4.8687,0;5.8966,-4.3614,0;6.1282,-6.5285,0;
Duplicates	CHEMBL5187577_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187577_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187577_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187577_s0.sdf