CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195599 (2538337)

Formula C₃₃H₃₈N₂O₄

MW 526.67

InChIKey CEZKKPDMHUZCSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.74

logP 6.2116

PSA 70.08

MR 158.825

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.94363

PM7_Total_Energy_ev -6119.36532

PM7_Electronic_Energy_ev -61521.87405

PM7_Dipole_Debye 7.59357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.998

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 555.76

PM7_COSMO_Volue_cubic_ang 663.37

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 7.998

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -4.279

PM7_Electronigativity_ev 4.279

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 2.4616618714708256

OPENEYE_Name methyl (~{E})-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-3-(hydroxymethyl)phenyl]methyl]amino]phenyl]prop-2-enoate

SMILES c1cc(cc(c1)N(C(=O)C2CCCCC2)Cc3ccc(c(c3)CO)c4ccc(cc4)N(C)C)C=CC(=O)OC

Canonical_SMILES COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(c(c1)CO)c1ccc(cc1)N(C)C

InChI 1/C33H38N2O4/c1-34(2)29-16-14-26(15-17-29)31-18-12-25(20-28(31)23-36)22-35(33(38)27-9-5-4-6-10-27)30-11-7-8-24(21-30)13-19-32(37)39-3/h7-8,11-21,27,36H,4-6,9-10,22-23H2,1-3H3

InChI_3D 1S/C33H38N2O4/c1-34(2)29-16-14-26(15-17-29)31-18-12-25(20-28(31)23-36)22-35(33(38)27-9-5-4-6-10-27)30-11-7-8-24(21-30)13-19-32(37)39-3/h7-8,11-21,27,36H,4-6,9-10,22-23H2,1-3H3/b19-13+

AuxInfo 1/0/N:29,30,31,23,24,25,1,5,26,27,7,6,19,3,4,8,9,2,20,11,10,32,33,14,15,12,28,16,17,18,13,21,22,35,34,38,36,37,39/E:(1,2)(5,6)(9,10)(14,15)(16,17)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1;d3;s4;;;s3d4;s2s12;s5d10;s6d11;s11d13;s8d9;d7s10;s14;w19;s20;;;s23;s23;s24;s25;s22s26s27;;;;s15;s16;s18s22s32;s17s29s30;d21;d22;s33;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;/rC:-.8675,.4975,0;3.467,4.0079,0;5.8503,5.3751,0;4.9894,6.8814,0;;2.5988,3.5116,0;-.8675,1.5027,0;6.723,5.8738,0;5.8621,7.3802,0;.8675,1.5027,0;1.7335,5.0156,0;4.9879,5.8814,0;3.4685,5.0131,0;.8675,.4975,0;1.7321,4.0104,0;2.6017,5.522,0;6.7334,6.8789,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.866,5.2604,0;8.4654,6.8713,0;7.606,8.3751,0;4.3287,-1.5075,0;.866,3.5104,0;2.6032,6.522,0;0,3.0104,0;7.6016,7.3751,0;2.5952,-2.505,0;-1.7321,3.0104,0;2.6046,7.522,0;3.4634,-1.0063,0;-1.3001,.2469,0;3.8993,3.7566,0;5.8473,4.8751,0;4.5571,7.1327,0;0,-.5,0;2.5981,3.0116,0;-1.3012,1.7514,0;7.1542,5.6207,0;5.8628,7.8802,0;1.3012,1.7514,0;1.3001,5.265,0;2.1662,.2456,0;1.298,-1.2531,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-.3733,5.1755,0;8.2135,6.4394,0;8.7173,7.3032,0;8.8973,6.6194,0;8.106,8.3729,0;7.6082,8.8751,0;7.106,8.3773,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;.616,3.9434,0;1.116,3.0774,0;3.1032,6.5213,0;2.1032,6.5228,0;3.038,7.7714,0;

Duplicates CHEMBL5195599

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195599.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195599.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195599.sdf

Formula	C₃₃H₃₈N₂O₄
MW	526.67
InChIKey	CEZKKPDMHUZCSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.74
logP	6.2116
PSA	70.08
MR	158.825
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.94363
PM7_Total_Energy_ev	-6119.36532
PM7_Electronic_Energy_ev	-61521.87405
PM7_Dipole_Debye	7.59357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.998
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	555.76
PM7_COSMO_Volue_cubic_ang	663.37
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	7.998
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-4.279
PM7_Electronigativity_ev	4.279
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	2.4616618714708256
OPENEYE_Name	methyl (~{E})-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-3-(hydroxymethyl)phenyl]methyl]amino]phenyl]prop-2-enoate
SMILES	c1cc(cc(c1)N(C(=O)C2CCCCC2)Cc3ccc(c(c3)CO)c4ccc(cc4)N(C)C)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)Cc1ccc(c(c1)CO)c1ccc(cc1)N(C)C
InChI	1/C33H38N2O4/c1-34(2)29-16-14-26(15-17-29)31-18-12-25(20-28(31)23-36)22-35(33(38)27-9-5-4-6-10-27)30-11-7-8-24(21-30)13-19-32(37)39-3/h7-8,11-21,27,36H,4-6,9-10,22-23H2,1-3H3
InChI_3D	1S/C33H38N2O4/c1-34(2)29-16-14-26(15-17-29)31-18-12-25(20-28(31)23-36)22-35(33(38)27-9-5-4-6-10-27)30-11-7-8-24(21-30)13-19-32(37)39-3/h7-8,11-21,27,36H,4-6,9-10,22-23H2,1-3H3/b19-13+
AuxInfo	1/0/N:29,30,31,23,24,25,1,5,26,27,7,6,19,3,4,8,9,2,20,11,10,32,33,14,15,12,28,16,17,18,13,21,22,35,34,38,36,37,39/E:(1,2)(5,6)(9,10)(14,15)(16,17)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1;d3;s4;;;s3d4;s2s12;s5d10;s6d11;s11d13;s8d9;d7s10;s14;w19;s20;;;s23;s23;s24;s25;s22s26s27;;;;s15;s16;s18s22s32;s17s29s30;d21;d22;s33;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s38;/rC:-.8675,.4975,0;3.467,4.0079,0;5.8503,5.3751,0;4.9894,6.8814,0;;2.5988,3.5116,0;-.8675,1.5027,0;6.723,5.8738,0;5.8621,7.3802,0;.8675,1.5027,0;1.7335,5.0156,0;4.9879,5.8814,0;3.4685,5.0131,0;.8675,.4975,0;1.7321,4.0104,0;2.6017,5.522,0;6.7334,6.8789,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;-.866,3.5104,0;-2.1613,6.7979,0;-2.5042,5.8585,0;-1.1773,6.9764,0;-1.8566,5.0898,0;-.5297,6.2076,0;-.866,5.2604,0;8.4654,6.8713,0;7.606,8.3751,0;4.3287,-1.5075,0;.866,3.5104,0;2.6032,6.522,0;0,3.0104,0;7.6016,7.3751,0;2.5952,-2.505,0;-1.7321,3.0104,0;2.6046,7.522,0;3.4634,-1.0063,0;-1.3001,.2469,0;3.8993,3.7566,0;5.8473,4.8751,0;4.5571,7.1327,0;0,-.5,0;2.5981,3.0116,0;-1.3012,1.7514,0;7.1542,5.6207,0;5.8628,7.8802,0;1.3012,1.7514,0;1.3001,5.265,0;2.1662,.2456,0;1.298,-1.2531,0;-2.1628,7.2979,0;-2.6538,6.8842,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;-.3733,5.1755,0;8.2135,6.4394,0;8.7173,7.3032,0;8.8973,6.6194,0;8.106,8.3729,0;7.6082,8.8751,0;7.106,8.3773,0;4.5793,-1.0749,0;4.0781,-1.9402,0;4.7613,-1.7581,0;.616,3.9434,0;1.116,3.0774,0;3.1032,6.5213,0;2.1032,6.5228,0;3.038,7.7714,0;
Duplicates	CHEMBL5195599
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195599.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195599.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195599.sdf