CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191274_p0 (2533571)

Formula C₂₈H₃₃ClN₄O

MW 477.05

InChIKey RHYPDBACSVDIFR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 6.7153

PSA 47.61

MR 150.857

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.3579

PM7_Total_Energy_ev -5191.18682

PM7_Electronic_Energy_ev -48292.8747

PM7_Dipole_Debye 2.88488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.77

PM7_LUMO_Energy_ev -0.676

PM7_COSMO_Area_square_ang 503.98

PM7_COSMO_Volue_cubic_ang 594.57

PM7_Electron_Affinity_ev 0.676

PM7_Ionization_Energy_ev 7.77

PM7_Energy_Gap_ev 7.094

PM7_Global_Hardness_ev 3.547

PM7_Global_Softness_ev 0.28192839018889204

PM7_Chemical_Potential_ev -4.223

PM7_Electronigativity_ev 4.223

PM7_Back_Donation_Energy_ev -0.88675

PM7_Electrophilicity_ev 2.5139172540174797

OPENEYE_Name ~{N}-[4-(4-butylpiperazin-1-yl)phenyl]-2-(3-chloro-2-methyl-anilino)benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CCN(CC3)CCCC)Nc4cccc(c4C)Cl

Canonical_SMILES CCCCN1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl

InChI 1/C28H33ClN4O/c1-3-4-16-32-17-19-33(20-18-32)23-14-12-22(13-15-23)30-28(34)24-8-5-6-10-27(24)31-26-11-7-9-25(29)21(26)2/h5-15,31H,3-4,16-20H2,1-2H3,(H,30,34)/f/h30H

InChI_3D 1S/C28H33ClN4O/c1-3-4-16-32-17-19-33(20-18-32)23-14-12-22(13-15-23)30-28(34)24-8-5-6-10-27(24)31-26-11-7-9-25(29)21(26)2/h5-15,31H,3-4,16-20H2,1-2H3,(H,30,34)

AuxInfo 1/1/N:25,24,26,27,1,2,3,4,11,7,8,9,10,5,6,28,22,23,20,21,13,15,14,12,18,17,16,19,34,32,31,30,29,33/E:(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;;s25;s26;s27;s14s20s21;s22s23s28;s16s17;s15s19;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:.8614,-7.5081,0;1.7245,-8.0131,0;5.8489,-7.6464,0;.8614,-6.508,0;1.7349,-1.9951,0;-.0001,-1.9951,0;2.5965,-7.5131,0;4.9865,-7.1401,0;1.7349,-3.0003,0;-.0001,-3.0003,0;6.7217,-7.1476,0;1.7334,-6.008,0;5.8608,-5.6413,0;.8674,-1.4976,0;.8674,-3.508,0;2.6054,-6.508,0;4.988,-6.14,0;6.732,-6.1425,0;1.7334,-5.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.8622,-4.6413,0;.8674,5.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.1235,-5.6375,0;.8674,-4.508,0;2.5994,-4.508,0;7.6002,-5.6464,0;.4276,-7.7568,0;1.7223,-8.5131,0;5.846,-8.1464,0;.4288,-6.2574,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.028,-7.7657,0;4.5524,-7.3882,0;2.1686,-3.249,0;-.4338,-3.249,0;7.1528,-7.4008,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.3622,-4.642,0;5.3622,-4.6405,0;5.863,-4.1413,0;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;4.125,-5.1375,0;.4344,-4.758,0;

Duplicates CHEMBL5191274_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p0.sdf

Formula	C₂₈H₃₃ClN₄O
MW	477.05
InChIKey	RHYPDBACSVDIFR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	6.7153
PSA	47.61
MR	150.857
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.3579
PM7_Total_Energy_ev	-5191.18682
PM7_Electronic_Energy_ev	-48292.8747
PM7_Dipole_Debye	2.88488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.77
PM7_LUMO_Energy_ev	-0.676
PM7_COSMO_Area_square_ang	503.98
PM7_COSMO_Volue_cubic_ang	594.57
PM7_Electron_Affinity_ev	0.676
PM7_Ionization_Energy_ev	7.77
PM7_Energy_Gap_ev	7.094
PM7_Global_Hardness_ev	3.547
PM7_Global_Softness_ev	0.28192839018889204
PM7_Chemical_Potential_ev	-4.223
PM7_Electronigativity_ev	4.223
PM7_Back_Donation_Energy_ev	-0.88675
PM7_Electrophilicity_ev	2.5139172540174797
OPENEYE_Name	~{N}-[4-(4-butylpiperazin-1-yl)phenyl]-2-(3-chloro-2-methyl-anilino)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CCN(CC3)CCCC)Nc4cccc(c4C)Cl
Canonical_SMILES	CCCCN1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl
InChI	1/C28H33ClN4O/c1-3-4-16-32-17-19-33(20-18-32)23-14-12-22(13-15-23)30-28(34)24-8-5-6-10-27(24)31-26-11-7-9-25(29)21(26)2/h5-15,31H,3-4,16-20H2,1-2H3,(H,30,34)/f/h30H
InChI_3D	1S/C28H33ClN4O/c1-3-4-16-32-17-19-33(20-18-32)23-14-12-22(13-15-23)30-28(34)24-8-5-6-10-27(24)31-26-11-7-9-25(29)21(26)2/h5-15,31H,3-4,16-20H2,1-2H3,(H,30,34)
AuxInfo	1/1/N:25,24,26,27,1,2,3,4,11,7,8,9,10,5,6,28,22,23,20,21,13,15,14,12,18,17,16,19,34,32,31,30,29,33/E:(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;;s25;s26;s27;s14s20s21;s22s23s28;s16s17;s15s19;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s31;s32;/rC:.8614,-7.5081,0;1.7245,-8.0131,0;5.8489,-7.6464,0;.8614,-6.508,0;1.7349,-1.9951,0;-.0001,-1.9951,0;2.5965,-7.5131,0;4.9865,-7.1401,0;1.7349,-3.0003,0;-.0001,-3.0003,0;6.7217,-7.1476,0;1.7334,-6.008,0;5.8608,-5.6413,0;.8674,-1.4976,0;.8674,-3.508,0;2.6054,-6.508,0;4.988,-6.14,0;6.732,-6.1425,0;1.7334,-5.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.8622,-4.6413,0;.8674,5.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.1235,-5.6375,0;.8674,-4.508,0;2.5994,-4.508,0;7.6002,-5.6464,0;.4276,-7.7568,0;1.7223,-8.5131,0;5.846,-8.1464,0;.4288,-6.2574,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.028,-7.7657,0;4.5524,-7.3882,0;2.1686,-3.249,0;-.4338,-3.249,0;7.1528,-7.4008,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.3622,-4.642,0;5.3622,-4.6405,0;5.863,-4.1413,0;.3674,5.5126,0;1.3674,5.5126,0;.8674,6.0126,0;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;4.125,-5.1375,0;.4344,-4.758,0;
Duplicates	CHEMBL5191274_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p0.sdf