CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188680 (2530667)

Formula C₂₈H₃₀ClN₅O₄

MW 536.03

InChIKey YLNPPGPPVHTVTJ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.33

logP 5.572

PSA 104.18

MR 146.579

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.84446

PM7_Total_Energy_ev -6220.66681

PM7_Electronic_Energy_ev -61244.82361

PM7_Dipole_Debye 8.23351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.243

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 509.61

PM7_COSMO_Volue_cubic_ang 629.44

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.243

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -4.5515

PM7_Electronigativity_ev 4.5515

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 2.8059260801842068

OPENEYE_Name (1~{R},3~{S})-3-[5-(5-chloro-2-ethoxy-phenyl)-1,3,4-oxadiazol-2-yl]-~{N}-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)cyclohexanecarboxamide

SMILES c1ccc(cc1)n2c(=O)c(c(n2C)C)NC(=O)C3CCCC(C3)c4nnc(o4)c5cc(ccc5OCC)Cl

Canonical_SMILES CCOc1ccc(cc1c1nnc(o1)[C@H]1CCC[C@H](C1)C(=O)Nc1c(=O)n(n(c1C)C)c1ccccc1)Cl

InChI 1/C28H30ClN5O4/c1-4-37-23-14-13-20(29)16-22(23)27-32-31-26(38-27)19-10-8-9-18(15-19)25(35)30-24-17(2)33(3)34(28(24)36)21-11-6-5-7-12-21/h5-7,11-14,16,18-19H,4,8-10,15H2,1-3H3,(H,30,35)/f/h30H

InChI_3D 1S/C28H30ClN5O4/c1-4-37-23-14-13-20(29)16-22(23)27-32-31-26(38-27)19-10-8-9-18(15-19)25(35)30-24-17(2)33(3)34(28(24)36)21-11-6-5-7-12-21/h5-7,11-14,16,18-19H,4,8-10,15H2,1-3H3,(H,30,35)/t18-,19+/m1/s1

AuxInfo 1/1/N:26,25,27,28,1,2,3,19,21,20,4,5,7,6,22,8,16,24,23,12,10,9,11,15,18,14,13,17,38,33,30,29,32,31,35,34,37,36/E:(6,7)(11,12)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;d15;s15;;;s19;s19;;s14s20s22;s18s21s22;s16;;;s26;d13;d14s29;s10s17;s16s27s31;s15s18;d17;d18;s13s14;s11s28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;/rC:-3.4856,9.6409,0;-4.4804,9.5388,0;-2.8951,8.8339,0;-4.8888,8.6203,0;-3.3034,7.9154,0;2.6475,-.0579,0;2.8593,.9248,0;1.1633,1.2903,0;.9515,.3077,0;-4.3024,7.8039,0;1.6947,-.3614,0;2.1183,1.6038,0;;-1.6198,0,0;-4.8753,5.2769,0;-5.7911,5.6824,0;-4.2097,6.0231,0;-3.712,3.9936,0;-4.8174,1.3525,0;-4.2838,.5067,0;-4.3467,2.2407,0;-2.8137,1.4283,0;-3.2844,.5401,0;-3.3425,2.2831,0;-6.6555,5.1796,0;2.9665,-2.6815,0;-6.4362,7.3455,0;2.2252,-2.0102,0;-.3118,-.9518,0;-1.3133,-.9518,0;-4.7087,6.8902,0;-5.6908,6.6789,0;-4.6641,4.2995,0;-3.215,5.9202,0;-2.9711,4.6652,0;-.8125,.5908,0;1.484,-1.339,0;2.329,2.5814,0;-3.2825,10.0978,0;-4.7739,9.9436,0;-2.3979,8.8871,0;-5.3862,8.5692,0;-3.0082,7.5119,0;3.0177,-.394,0;3.3358,1.0765,0;.7917,1.6248,0;-5.1879,1.0167,0;-5.2121,1.6594,0;-4.1797,.0177,0;-4.747,.3183,0;-4.8228,2.3936,0;-4.2798,2.7362,0;-2.4413,1.7619,0;-2.4199,1.1202,0;-3.3542,.045,0;-2.8788,2.4701,0;-6.4041,4.7474,0;-6.9069,5.6118,0;-7.0877,4.9282,0;3.3021,-2.3109,0;2.6308,-3.0521,0;3.3371,-3.0171,0;-6.1029,7.7182,0;-6.7695,6.9728,0;-6.809,7.6788,0;1.8896,-2.3808,0;2.5608,-1.6396,0;-5.0346,3.9637,0;

Duplicates CHEMBL5188680

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188680.sdf

Formula	C₂₈H₃₀ClN₅O₄
MW	536.03
InChIKey	YLNPPGPPVHTVTJ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.33
logP	5.572
PSA	104.18
MR	146.579
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.84446
PM7_Total_Energy_ev	-6220.66681
PM7_Electronic_Energy_ev	-61244.82361
PM7_Dipole_Debye	8.23351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.243
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	509.61
PM7_COSMO_Volue_cubic_ang	629.44
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.243
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-4.5515
PM7_Electronigativity_ev	4.5515
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	2.8059260801842068
OPENEYE_Name	(1~{R},3~{S})-3-[5-(5-chloro-2-ethoxy-phenyl)-1,3,4-oxadiazol-2-yl]-~{N}-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)cyclohexanecarboxamide
SMILES	c1ccc(cc1)n2c(=O)c(c(n2C)C)NC(=O)C3CCCC(C3)c4nnc(o4)c5cc(ccc5OCC)Cl
Canonical_SMILES	CCOc1ccc(cc1c1nnc(o1)[C@H]1CCC[C@H](C1)C(=O)Nc1c(=O)n(n(c1C)C)c1ccccc1)Cl
InChI	1/C28H30ClN5O4/c1-4-37-23-14-13-20(29)16-22(23)27-32-31-26(38-27)19-10-8-9-18(15-19)25(35)30-24-17(2)33(3)34(28(24)36)21-11-6-5-7-12-21/h5-7,11-14,16,18-19H,4,8-10,15H2,1-3H3,(H,30,35)/f/h30H
InChI_3D	1S/C28H30ClN5O4/c1-4-37-23-14-13-20(29)16-22(23)27-32-31-26(38-27)19-10-8-9-18(15-19)25(35)30-24-17(2)33(3)34(28(24)36)21-11-6-5-7-12-21/h5-7,11-14,16,18-19H,4,8-10,15H2,1-3H3,(H,30,35)/t18-,19+/m1/s1
AuxInfo	1/1/N:26,25,27,28,1,2,3,19,21,20,4,5,7,6,22,8,16,24,23,12,10,9,11,15,18,14,13,17,38,33,30,29,32,31,35,34,37,36/E:(6,7)(11,12)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;d15;s15;;;s19;s19;;s14s20s22;s18s21s22;s16;;;s26;d13;d14s29;s10s17;s16s27s31;s15s18;d17;d18;s13s14;s11s28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s33;/rC:-3.4856,9.6409,0;-4.4804,9.5388,0;-2.8951,8.8339,0;-4.8888,8.6203,0;-3.3034,7.9154,0;2.6475,-.0579,0;2.8593,.9248,0;1.1633,1.2903,0;.9515,.3077,0;-4.3024,7.8039,0;1.6947,-.3614,0;2.1183,1.6038,0;;-1.6198,0,0;-4.8753,5.2769,0;-5.7911,5.6824,0;-4.2097,6.0231,0;-3.712,3.9936,0;-4.8174,1.3525,0;-4.2838,.5067,0;-4.3467,2.2407,0;-2.8137,1.4283,0;-3.2844,.5401,0;-3.3425,2.2831,0;-6.6555,5.1796,0;2.9665,-2.6815,0;-6.4362,7.3455,0;2.2252,-2.0102,0;-.3118,-.9518,0;-1.3133,-.9518,0;-4.7087,6.8902,0;-5.6908,6.6789,0;-4.6641,4.2995,0;-3.215,5.9202,0;-2.9711,4.6652,0;-.8125,.5908,0;1.484,-1.339,0;2.329,2.5814,0;-3.2825,10.0978,0;-4.7739,9.9436,0;-2.3979,8.8871,0;-5.3862,8.5692,0;-3.0082,7.5119,0;3.0177,-.394,0;3.3358,1.0765,0;.7917,1.6248,0;-5.1879,1.0167,0;-5.2121,1.6594,0;-4.1797,.0177,0;-4.747,.3183,0;-4.8228,2.3936,0;-4.2798,2.7362,0;-2.4413,1.7619,0;-2.4199,1.1202,0;-3.3542,.045,0;-2.8788,2.4701,0;-6.4041,4.7474,0;-6.9069,5.6118,0;-7.0877,4.9282,0;3.3021,-2.3109,0;2.6308,-3.0521,0;3.3371,-3.0171,0;-6.1029,7.7182,0;-6.7695,6.9728,0;-6.809,7.6788,0;1.8896,-2.3808,0;2.5608,-1.6396,0;-5.0346,3.9637,0;
Duplicates	CHEMBL5188680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188680.sdf