CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193376_p7 (2535868)

Formula C₂₉H₃₅ClN₅O

MW 505.08

InChIKey LIUKUAAUXIOPNG-FEIZDYFENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.28

logP 6.1306

PSA 61.7

MR 156.294

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.88646

PM7_Total_Energy_ev -5521.86707

PM7_Electronic_Energy_ev -55053.42895

PM7_Dipole_Debye 10.9243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.195

PM7_LUMO_Energy_ev -3.12

PM7_COSMO_Area_square_ang 503.83

PM7_COSMO_Volue_cubic_ang 621.31

PM7_Electron_Affinity_ev 3.12

PM7_Ionization_Energy_ev 11.195

PM7_Energy_Gap_ev 8.075

PM7_Global_Hardness_ev 4.0375

PM7_Global_Softness_ev 0.2476780185758514

PM7_Chemical_Potential_ev -7.1575

PM7_Electronigativity_ev 7.1575

PM7_Back_Donation_Energy_ev -1.009375

PM7_Electrophilicity_ev 6.344248452012384

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

SMILES c1cc(cc(c1c2ccc(nc2)NC(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3)C)Cl

Canonical_SMILES C[N@@H+]1CCN(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)/p+1/fC29H35ClN5O/h32-34H/q+1

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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-4.3739,7.3338,0;-3.0416,6.2227,0;-3.7301,8.1057,0;-2.3978,6.9946,0;-3.47,2.995,0;-7.0761,2.7397,0;.861,-1.5013,0;-2.7476,9.6899,0;0,2.0104,0;-4.0264,6.3961,0;-2.7389,7.9399,0;-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;-4.8056,7.0817,0;-4.6968,7.7155,0;-2.608,5.9736,0;-3.212,5.7527,0;-4.1644,8.3535,0;-3.5623,8.5767,0;-1.9646,7.2442,0;-2.076,6.6119,0;-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;-3.2476,9.6874,0;-2.2476,9.6924,0;-2.7501,10.1899,0;-2.1673,1.7489,0;-2.6069,3.9976,0;-2.2466,8.0273,0;

Duplicates CHEMBL5193376_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p7.sdf

Formula	C₂₉H₃₅ClN₅O
MW	505.08
InChIKey	LIUKUAAUXIOPNG-FEIZDYFENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.28
logP	6.1306
PSA	61.7
MR	156.294
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.88646
PM7_Total_Energy_ev	-5521.86707
PM7_Electronic_Energy_ev	-55053.42895
PM7_Dipole_Debye	10.9243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.195
PM7_LUMO_Energy_ev	-3.12
PM7_COSMO_Area_square_ang	503.83
PM7_COSMO_Volue_cubic_ang	621.31
PM7_Electron_Affinity_ev	3.12
PM7_Ionization_Energy_ev	11.195
PM7_Energy_Gap_ev	8.075
PM7_Global_Hardness_ev	4.0375
PM7_Global_Softness_ev	0.2476780185758514
PM7_Chemical_Potential_ev	-7.1575
PM7_Electronigativity_ev	7.1575
PM7_Back_Donation_Energy_ev	-1.009375
PM7_Electrophilicity_ev	6.344248452012384
OPENEYE_Name	1-[5-(4-chloro-2-methyl-phenyl)-2-pyridyl]-3-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]urea
SMILES	c1cc(cc(c1c2ccc(nc2)NC(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3)C)Cl
Canonical_SMILES	C[N@@H+]1CCN(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)/p+1/fC29H35ClN5O/h32-34H/q+1
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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;-4.3739,7.3338,0;-3.0416,6.2227,0;-3.7301,8.1057,0;-2.3978,6.9946,0;-3.47,2.995,0;-7.0761,2.7397,0;.861,-1.5013,0;-2.7476,9.6899,0;0,2.0104,0;-4.0264,6.3961,0;-2.7389,7.9399,0;-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;-4.8056,7.0817,0;-4.6968,7.7155,0;-2.608,5.9736,0;-3.212,5.7527,0;-4.1644,8.3535,0;-3.5623,8.5767,0;-1.9646,7.2442,0;-2.076,6.6119,0;-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;-3.2476,9.6874,0;-2.2476,9.6924,0;-2.7501,10.1899,0;-2.1673,1.7489,0;-2.6069,3.9976,0;-2.2466,8.0273,0;
Duplicates	CHEMBL5193376_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193376_p7.sdf