CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185847 (2527651)

Formula C₃₀H₂₈N₄O₃

MW 492.58

InChIKey RFXOQAQBHTYLQX-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 5.9782

PSA 93.21

MR 144.982

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.54091

PM7_Total_Energy_ev -5692.43092

PM7_Electronic_Energy_ev -49639.64626

PM7_Dipole_Debye 3.74077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 542.13

PM7_COSMO_Volue_cubic_ang 598.51

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 7.231

PM7_Global_Hardness_ev 3.6155

PM7_Global_Softness_ev 0.27658691743880515

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -0.903875

PM7_Electrophilicity_ev 3.193587366892546

OPENEYE_Name ~{N}-[[5-[[(~{E})-3-phenylprop-2-enoyl]amino]-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide

SMILES c1ccc(cc1)C=CC(=O)Nc2ccc(c(c2)CNC(=O)c3ccc(cc3)c4ncccn4)OCCC

Canonical_SMILES CCCOc1ccc(cc1CNC(=O)c1ccc(cc1)c1ncccn1)NC(=O)/C=C/c1ccccc1

InChI 1/C30H28N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)/f/h33-34H

InChI_3D 1S/C30H28N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)/b16-9+

AuxInfo 1/1/N:27,29,1,2,3,12,6,7,23,4,5,8,9,10,11,24,14,15,30,13,28,17,16,18,19,20,21,26,22,25,31,32,34,33,36,35,37/E:(4,5)(7,8)(10,11)(12,13)(17,18)(31,32)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;;d12;s12;s4d5;d6s7;s8d9;s13;s10d13;s11d19;s16;s17;w23;s18;s24;;s19;s27;s29;s14d22;d15s22;s20s26;s25s28;d25;d26;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:6.0865,12.5083,0;6.954,12.0108,0;5.219,12.0107,0;2.6023,2.5026,0;3.4654,.9976,0;6.9541,11.0056,0;5.2191,11.0055,0;3.4742,3.0027,0;4.3374,1.4977,0;8.6865,6.0005,0;8.6865,4.9953,0;;6.9515,6.0004,0;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;6.0866,10.4979,0;4.3462,2.5028,0;6.9515,4.9952,0;7.8189,6.498,0;7.819,4.4876,0;1.7348,1.0051,0;6.0867,9.4979,0;6.9527,8.9979,0;5.2137,3.0003,0;6.9528,7.9979,0;10.4173,1.9878,0;6.084,4.4977,0;9.5512,2.4877,0;8.6852,2.9876,0;.8674,1.5126,0;1.7348,0,0;7.8189,7.498,0;5.2166,4.0002,0;6.0783,2.4978,0;6.0868,7.4979,0;7.8191,3.4876,0;6.0865,13.0083,0;7.3867,12.2615,0;4.7864,12.2613,0;2.1696,2.7532,0;3.4632,.4976,0;7.3879,10.7569,0;4.7854,10.7568,0;3.4742,3.5027,0;4.7689,1.2451,0;9.1191,6.2512,0;9.1203,4.7467,0;-.4327,-.2506,0;6.5188,6.251,0;-.4337,1.2538,0;.8674,-.9976,0;5.6537,9.2479,0;7.3857,9.248,0;10.6672,2.4208,0;10.1673,1.5547,0;10.8503,1.7378,0;6.3328,4.064,0;5.8353,4.9315,0;9.3012,2.0547,0;9.8012,2.9207,0;8.4352,2.5546,0;8.9351,3.4207,0;8.2519,7.748,0;4.7843,4.2515,0;

Duplicates CHEMBL5185847

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185847.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185847.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185847.sdf

Formula	C₃₀H₂₈N₄O₃
MW	492.58
InChIKey	RFXOQAQBHTYLQX-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	5.9782
PSA	93.21
MR	144.982
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.54091
PM7_Total_Energy_ev	-5692.43092
PM7_Electronic_Energy_ev	-49639.64626
PM7_Dipole_Debye	3.74077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	542.13
PM7_COSMO_Volue_cubic_ang	598.51
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	7.231
PM7_Global_Hardness_ev	3.6155
PM7_Global_Softness_ev	0.27658691743880515
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-0.903875
PM7_Electrophilicity_ev	3.193587366892546
OPENEYE_Name	~{N}-[[5-[[(~{E})-3-phenylprop-2-enoyl]amino]-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide
SMILES	c1ccc(cc1)C=CC(=O)Nc2ccc(c(c2)CNC(=O)c3ccc(cc3)c4ncccn4)OCCC
Canonical_SMILES	CCCOc1ccc(cc1CNC(=O)c1ccc(cc1)c1ncccn1)NC(=O)/C=C/c1ccccc1
InChI	1/C30H28N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)/f/h33-34H
InChI_3D	1S/C30H28N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)/b16-9+
AuxInfo	1/1/N:27,29,1,2,3,12,6,7,23,4,5,8,9,10,11,24,14,15,30,13,28,17,16,18,19,20,21,26,22,25,31,32,34,33,36,35,37/E:(4,5)(7,8)(10,11)(12,13)(17,18)(31,32)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;;d12;s12;s4d5;d6s7;s8d9;s13;s10d13;s11d19;s16;s17;w23;s18;s24;;s19;s27;s29;s14d22;d15s22;s20s26;s25s28;d25;d26;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s24;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;/rC:6.0865,12.5083,0;6.954,12.0108,0;5.219,12.0107,0;2.6023,2.5026,0;3.4654,.9976,0;6.9541,11.0056,0;5.2191,11.0055,0;3.4742,3.0027,0;4.3374,1.4977,0;8.6865,6.0005,0;8.6865,4.9953,0;;6.9515,6.0004,0;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;6.0866,10.4979,0;4.3462,2.5028,0;6.9515,4.9952,0;7.8189,6.498,0;7.819,4.4876,0;1.7348,1.0051,0;6.0867,9.4979,0;6.9527,8.9979,0;5.2137,3.0003,0;6.9528,7.9979,0;10.4173,1.9878,0;6.084,4.4977,0;9.5512,2.4877,0;8.6852,2.9876,0;.8674,1.5126,0;1.7348,0,0;7.8189,7.498,0;5.2166,4.0002,0;6.0783,2.4978,0;6.0868,7.4979,0;7.8191,3.4876,0;6.0865,13.0083,0;7.3867,12.2615,0;4.7864,12.2613,0;2.1696,2.7532,0;3.4632,.4976,0;7.3879,10.7569,0;4.7854,10.7568,0;3.4742,3.5027,0;4.7689,1.2451,0;9.1191,6.2512,0;9.1203,4.7467,0;-.4327,-.2506,0;6.5188,6.251,0;-.4337,1.2538,0;.8674,-.9976,0;5.6537,9.2479,0;7.3857,9.248,0;10.6672,2.4208,0;10.1673,1.5547,0;10.8503,1.7378,0;6.3328,4.064,0;5.8353,4.9315,0;9.3012,2.0547,0;9.8012,2.9207,0;8.4352,2.5546,0;8.9351,3.4207,0;8.2519,7.748,0;4.7843,4.2515,0;
Duplicates	CHEMBL5185847
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185847.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185847.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185847.sdf