CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193376_p0 (2535867)

Formula C₂₉H₃₄ClN₅O

MW 504.07

InChIKey LIUKUAAUXIOPNG-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.28

logP 5.9164

PSA 60.5

MR 155.331

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.16671

PM7_Total_Energy_ev -5514.23767

PM7_Electronic_Energy_ev -52618.559

PM7_Dipole_Debye 6.27595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.127

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 523.73

PM7_COSMO_Volue_cubic_ang 619.97

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 8.127

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -4.2905

PM7_Electronigativity_ev 4.2905

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 2.3991125048872672

OPENEYE_Name 1-[5-(4-chloro-2-methyl-phenyl)-2-pyridyl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]urea

SMILES c1cc(cc(c1c2ccc(nc2)NC(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C)CC3)C)Cl

Canonical_SMILES CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)Nc1ccc(cn1)c1ccc(cc1C)Cl)C

InChI 1/C29H34ClN5O/c1-19-4-10-27(35-14-12-34(3)13-15-35)26-17-23(7-9-25(19)26)32-29(36)33-28-11-5-21(18-31-28)24-8-6-22(30)16-20(24)2/h4-6,8,10-11,16,18,23H,7,9,12-15,17H2,1-3H3,(H2,31,32,33,36)/f/h32-33H

InChI_3D 1S/C29H34ClN5O/c1-19-4-10-27(35-14-12-34(3)13-15-35)26-17-23(7-9-25(19)26)32-29(36)33-28-11-5-21(18-31-28)24-8-6-22(30)16-20(24)2/h4-6,8,10-11,16,18,23H,7,9,12-15,17H2,1-3H3,(H2,31,32,33,36)/t23-/m0/s1

AuxInfo 1/1/N:27,28,29,3,2,5,21,1,19,4,6,24,25,22,23,7,20,8,13,14,9,16,26,10,11,12,15,17,18,36,30,34,33,32,31,35/E:(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s3d11;s7d10;s4d12;s5d7;s6;;s11;s12;s19;;;s22;s23;s20s21;s13;s14;;s8d17;s15s22s23;s24s25s29;s17s18;s18s26;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;/rC:2.5981,.4975,0;;-6.7831,4.4456,0;-6.139,5.218,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-5.449,3.3331,0;-4.8059,4.1063,0;-6.4354,3.5075,0;1.7284,-1.0038,0;-5.1472,5.0521,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.7379,3.0001,0;-5.103,2.3948,0;-3.8168,3.9412,0;-4.1131,2.2218,0;-3.5219,5.6467,0;-4.8542,6.7578,0;-2.8782,6.4186,0;-4.2105,7.5297,0;-3.47,2.995,0;-7.0761,2.7397,0;.861,-1.5013,0;-2.5788,8.1319,0;0,2.0104,0;-4.5068,5.8201,0;-3.2193,7.3639,0;-1.735,2.0001,0;-2.6054,3.4976,0;-.8734,3.5027,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-7.2759,4.5303,0;-6.3128,5.6868,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.1017,1.8948,0;-5.5951,2.3064,0;-3.8202,4.4411,0;-3.3248,4.0302,0;-3.6793,1.9733,0;-4.283,1.7516,0;-3.6924,5.1767,0;-3.0884,5.3976,0;-5.1771,7.1396,0;-5.286,6.5057,0;-2.5564,6.0359,0;-2.445,6.6683,0;-4.0427,8.0007,0;-4.6447,7.7776,0;-3.1472,2.6132,0;-6.6922,2.4193,0;-7.46,3.0601,0;-7.3965,2.3558,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-2.1948,7.8117,0;-2.9628,8.4521,0;-2.2586,8.5159,0;-2.1673,1.7489,0;-2.6069,3.9976,0;

Duplicates CHEMBL5193376_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p0.sdf

Formula	C₂₉H₃₄ClN₅O
MW	504.07
InChIKey	LIUKUAAUXIOPNG-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.28
logP	5.9164
PSA	60.5
MR	155.331
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.16671
PM7_Total_Energy_ev	-5514.23767
PM7_Electronic_Energy_ev	-52618.559
PM7_Dipole_Debye	6.27595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.127
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	523.73
PM7_COSMO_Volue_cubic_ang	619.97
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	8.127
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-4.2905
PM7_Electronigativity_ev	4.2905
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	2.3991125048872672
OPENEYE_Name	1-[5-(4-chloro-2-methyl-phenyl)-2-pyridyl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]urea
SMILES	c1cc(cc(c1c2ccc(nc2)NC(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C)CC3)C)Cl
Canonical_SMILES	CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)Nc1ccc(cn1)c1ccc(cc1C)Cl)C
InChI	1/C29H34ClN5O/c1-19-4-10-27(35-14-12-34(3)13-15-35)26-17-23(7-9-25(19)26)32-29(36)33-28-11-5-21(18-31-28)24-8-6-22(30)16-20(24)2/h4-6,8,10-11,16,18,23H,7,9,12-15,17H2,1-3H3,(H2,31,32,33,36)/f/h32-33H
InChI_3D	1S/C29H34ClN5O/c1-19-4-10-27(35-14-12-34(3)13-15-35)26-17-23(7-9-25(19)26)32-29(36)33-28-11-5-21(18-31-28)24-8-6-22(30)16-20(24)2/h4-6,8,10-11,16,18,23H,7,9,12-15,17H2,1-3H3,(H2,31,32,33,36)/t23-/m0/s1
AuxInfo	1/1/N:27,28,29,3,2,5,21,1,19,4,6,24,25,22,23,7,20,8,13,14,9,16,26,10,11,12,15,17,18,36,30,34,33,32,31,35/E:(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s3d11;s7d10;s4d12;s5d7;s6;;s11;s12;s19;;;s22;s23;s20s21;s13;s14;;s8d17;s15s22s23;s24s25s29;s17s18;s18s26;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s33;s34;/rC:2.5981,.4975,0;;-6.7831,4.4456,0;-6.139,5.218,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-5.449,3.3331,0;-4.8059,4.1063,0;-6.4354,3.5075,0;1.7284,-1.0038,0;-5.1472,5.0521,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.7379,3.0001,0;-5.103,2.3948,0;-3.8168,3.9412,0;-4.1131,2.2218,0;-3.5219,5.6467,0;-4.8542,6.7578,0;-2.8782,6.4186,0;-4.2105,7.5297,0;-3.47,2.995,0;-7.0761,2.7397,0;.861,-1.5013,0;-2.5788,8.1319,0;0,2.0104,0;-4.5068,5.8201,0;-3.2193,7.3639,0;-1.735,2.0001,0;-2.6054,3.4976,0;-.8734,3.5027,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-7.2759,4.5303,0;-6.3128,5.6868,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.1017,1.8948,0;-5.5951,2.3064,0;-3.8202,4.4411,0;-3.3248,4.0302,0;-3.6793,1.9733,0;-4.283,1.7516,0;-3.6924,5.1767,0;-3.0884,5.3976,0;-5.1771,7.1396,0;-5.286,6.5057,0;-2.5564,6.0359,0;-2.445,6.6683,0;-4.0427,8.0007,0;-4.6447,7.7776,0;-3.1472,2.6132,0;-6.6922,2.4193,0;-7.46,3.0601,0;-7.3965,2.3558,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-2.1948,7.8117,0;-2.9628,8.4521,0;-2.2586,8.5159,0;-2.1673,1.7489,0;-2.6069,3.9976,0;
Duplicates	CHEMBL5193376_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p0.sdf