CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194753_p7 (2537391)

Formula C₂₈H₃₁BrClN₄O

MW 554.94

InChIKey BUJUHHMTIYMQEC-RANKRYHMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.21

logP 6.12

PSA 49.67

MR 154.521

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.88038

PM7_Total_Energy_ev -5380.64516

PM7_Electronic_Energy_ev -51308.26473

PM7_Dipole_Debye 21.02019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.218

PM7_LUMO_Energy_ev -3.563

PM7_COSMO_Area_square_ang 507.23

PM7_COSMO_Volue_cubic_ang 616.31

PM7_Electron_Affinity_ev 3.563

PM7_Ionization_Energy_ev 11.218

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -7.3905

PM7_Electronigativity_ev 7.3905

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 7.135139157413455

OPENEYE_Name ~{N}-[(2~{S})-5-bromo-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]-5-(4-chloro-2-methyl-phenyl)pyridine-2-carboxamide

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

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)Br

InChI 1/C28H30BrClN4O/c1-18-15-20(30)4-6-22(18)19-3-9-26(31-17-19)28(35)32-21-5-7-23-24(16-21)27(10-8-25(23)29)34-13-11-33(2)12-14-34/h3-4,6,8-10,15,17,21H,5,7,11-14,16H2,1-2H3,(H,32,35)/p+1/fC28H31BrClN4O/h32-33H/q+1

InChI_3D 1S/C28H30BrClN4O/c1-18-15-20(30)4-6-22(18)19-3-9-26(31-17-19)28(35)32-21-5-7-23-24(16-21)27(10-8-25(23)29)34-13-11-33(2)12-14-34/h3-4,6,8-10,15,17,21H,5,7,11-14,16H2,1-2H3,(H,32,35)/p+1/t21-/m0/s1

AuxInfo 1/1/N:27,28,2,4,21,1,20,5,6,3,24,25,22,23,7,19,8,13,9,15,26,10,12,11,16,17,14,18,35,34,29,32,31,30,33/E:(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;;;s2d8;s1s9;;s11;s7d10;s3d11;s4d7;s5d12;s6;s17;s11;s12;s20;;;s22;s23;s19s21;s13;;s8d17;s14s22s23;s24s25s28;s18s26;d18;s15;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;s32;s31;/rC:2.5981,.4975,0;;-6.7735,.1294,0;3.4679,-.0063,0;-7.4222,.898,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-5.447,1.249,0;-6.0947,2.0184,0;1.7284,-1.0038,0;-5.7827,.3012,0;3.4724,-1.0115,0;-7.08,1.8382,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.4589,1.42,0;-5.7542,2.9586,0;-4.7653,3.1375,0;-4.9959,-1.9759,0;-3.6702,-.857,0;-4.3476,-2.744,0;-3.0219,-1.6251,0;-4.1177,2.3681,0;.861,-1.5013,0;-1.6326,-2.868,0;0,2.0104,0;-4.654,-1.0362,0;-3.3574,-2.5724,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.3377,-1.5127,0;-7.7252,2.6022,0;2.5981,.9975,0;0,-.5,0;-6.9445,-.3404,0;3.9006,.2443,0;-7.9144,.8104,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-4.4593,.92,0;-3.9663,1.3338,0;-5.7559,3.4586,0;-6.2468,3.0442,0;-4.333,3.3886,0;-4.938,3.6068,0;-5.4292,-1.7264,0;-5.3166,-2.3596,0;-3.2381,-.6053,0;-3.8434,-.3879,0;-4.7804,-2.9944,0;-4.1771,-3.214,0;-2.5872,-1.8721,0;-2.7024,-1.2405,0;-3.7971,2.7519,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-1.5481,-2.3751,0;-1.717,-3.3608,0;-1.1398,-2.9524,0;-2.5981,.9976,0;-3.357,-3.0724,0;

Duplicates CHEMBL5194753_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194753_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194753_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194753_p7.sdf

Formula	C₂₈H₃₁BrClN₄O
MW	554.94
InChIKey	BUJUHHMTIYMQEC-RANKRYHMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.21
logP	6.12
PSA	49.67
MR	154.521
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.88038
PM7_Total_Energy_ev	-5380.64516
PM7_Electronic_Energy_ev	-51308.26473
PM7_Dipole_Debye	21.02019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.218
PM7_LUMO_Energy_ev	-3.563
PM7_COSMO_Area_square_ang	507.23
PM7_COSMO_Volue_cubic_ang	616.31
PM7_Electron_Affinity_ev	3.563
PM7_Ionization_Energy_ev	11.218
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-7.3905
PM7_Electronigativity_ev	7.3905
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	7.135139157413455
OPENEYE_Name	~{N}-[(2~{S})-5-bromo-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]-5-(4-chloro-2-methyl-phenyl)pyridine-2-carboxamide
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)Br)CC3)C)Cl
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)Br
InChI	1/C28H30BrClN4O/c1-18-15-20(30)4-6-22(18)19-3-9-26(31-17-19)28(35)32-21-5-7-23-24(16-21)27(10-8-25(23)29)34-13-11-33(2)12-14-34/h3-4,6,8-10,15,17,21H,5,7,11-14,16H2,1-2H3,(H,32,35)/p+1/fC28H31BrClN4O/h32-33H/q+1
InChI_3D	1S/C28H30BrClN4O/c1-18-15-20(30)4-6-22(18)19-3-9-26(31-17-19)28(35)32-21-5-7-23-24(16-21)27(10-8-25(23)29)34-13-11-33(2)12-14-34/h3-4,6,8-10,15,17,21H,5,7,11-14,16H2,1-2H3,(H,32,35)/p+1/t21-/m0/s1
AuxInfo	1/1/N:27,28,2,4,21,1,20,5,6,3,24,25,22,23,7,19,8,13,9,15,26,10,12,11,16,17,14,18,35,34,29,32,31,30,33/E:(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOClBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2;;;s2d8;s1s9;;s11;s7d10;s3d11;s4d7;s5d12;s6;s17;s11;s12;s20;;;s22;s23;s19s21;s13;;s8d17;s14s22s23;s24s25s28;s18s26;d18;s15;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;s32;s31;/rC:2.5981,.4975,0;;-6.7735,.1294,0;3.4679,-.0063,0;-7.4222,.898,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-5.447,1.249,0;-6.0947,2.0184,0;1.7284,-1.0038,0;-5.7827,.3012,0;3.4724,-1.0115,0;-7.08,1.8382,0;-.8675,1.5027,0;-1.735,2.0001,0;-4.4589,1.42,0;-5.7542,2.9586,0;-4.7653,3.1375,0;-4.9959,-1.9759,0;-3.6702,-.857,0;-4.3476,-2.744,0;-3.0219,-1.6251,0;-4.1177,2.3681,0;.861,-1.5013,0;-1.6326,-2.868,0;0,2.0104,0;-4.654,-1.0362,0;-3.3574,-2.5724,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.3377,-1.5127,0;-7.7252,2.6022,0;2.5981,.9975,0;0,-.5,0;-6.9445,-.3404,0;3.9006,.2443,0;-7.9144,.8104,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-4.4593,.92,0;-3.9663,1.3338,0;-5.7559,3.4586,0;-6.2468,3.0442,0;-4.333,3.3886,0;-4.938,3.6068,0;-5.4292,-1.7264,0;-5.3166,-2.3596,0;-3.2381,-.6053,0;-3.8434,-.3879,0;-4.7804,-2.9944,0;-4.1771,-3.214,0;-2.5872,-1.8721,0;-2.7024,-1.2405,0;-3.7971,2.7519,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-1.5481,-2.3751,0;-1.717,-3.3608,0;-1.1398,-2.9524,0;-2.5981,.9976,0;-3.357,-3.0724,0;
Duplicates	CHEMBL5194753_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194753_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194753_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194753_p7.sdf