CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185857_p7 (2527665)

Formula C₂₇H₃₃ClN₅O

MW 479.04

InChIKey AGIRVRVEJXCWEF-MCIFGOOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.7896

PSA 54.6

MR 145.678

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.29904

PM7_Total_Energy_ev -5247.64179

PM7_Electronic_Energy_ev -52162.7325

PM7_Dipole_Debye 25.07219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.894

PM7_LUMO_Energy_ev -3.887

PM7_COSMO_Area_square_ang 473.83

PM7_COSMO_Volue_cubic_ang 601.55

PM7_Electron_Affinity_ev 3.887

PM7_Ionization_Energy_ev 10.894

PM7_Energy_Gap_ev 7.007

PM7_Global_Hardness_ev 3.5035

PM7_Global_Softness_ev 0.2854288568574283

PM7_Chemical_Potential_ev -7.3905

PM7_Electronigativity_ev 7.3905

PM7_Back_Donation_Energy_ev -0.875875

PM7_Electrophilicity_ev 7.794989332096475

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

SMILES c1cc(c2c(c1C)CCC(C2)NC(=O)c3ccn(n3)c4ccc(cc4C)Cl)N5CC[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccn(n1)c1ccc(cc1C)Cl)C

InChI 1/C27H32ClN5O/c1-18-4-8-26(32-14-12-31(3)13-15-32)23-17-21(6-7-22(18)23)29-27(34)24-10-11-33(30-24)25-9-5-20(28)16-19(25)2/h4-5,8-11,16,21H,6-7,12-15,17H2,1-3H3,(H,29,34)/p+1/fC27H33ClN5O/h29,31H/q+1

InChI_3D 1S/C27H32ClN5O/c1-18-4-8-26(32-14-12-31(3)13-15-32)23-17-21(6-7-22(18)23)29-27(34)24-10-11-33(30-24)25-9-5-20(28)16-19(25)2/h4-5,8-11,16,21H,6-7,12-15,17H2,1-3H3,(H,29,34)/p+1/t21-/m0/s1

AuxInfo 1/1/N:25,26,27,1,4,19,17,3,2,5,7,22,23,20,21,6,18,10,11,14,24,8,9,15,12,13,16,34,32,28,31,30,29,33/E:(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;;s8;s1d8;s6;s2d11;s3d9;s4d6;s5;s15;s8;s9;s17;;;s20;s21;s18s19;s10;s11;;d15;s7s12s28;s13s20s21;s22s23s27;s16s24;d16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s32;s31;/rC:-.0005,-3.7611,0;4.2115,2.826,0;-.0005,-2.7554,0;3.9362,3.7928,0;6.3606,.2771,0;5.6049,4.2678,0;6.396,1.278,0;1.7366,-3.7611,0;1.7353,-2.7554,0;.8674,-4.2589,0;5.8802,3.3011,0;5.182,2.585,0;.8674,-2.2476,0;4.6316,4.5186,0;5.3986,.0045,0;5.0565,-.9352,0;2.6033,-4.26,0;2.6007,-2.2487,0;3.4743,-3.7589,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.473,-2.7532,0;.8671,-5.2589,0;6.8496,3.0559,0;-.2601,2.851,0;4.8367,.8322,0;5.4559,1.6232,0;.8674,-.4976,0;.8674,1.5126,0;4.0717,-1.1088,0;5.6992,-1.7013,0;4.3577,5.4804,0;-.4332,-4.0117,0;3.864,2.4665,0;-.4342,-2.5067,0;3.451,3.9132,0;6.7541,-.0314,0;5.954,4.6258,0;6.811,1.5569,0;2.9245,-4.6432,0;2.282,-4.6431,0;2.2778,-1.8669,0;2.9215,-1.8652,0;3.9667,-3.6719,0;3.645,-4.2288,0;-.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;3.9655,-2.8397,0;1.3671,-5.2591,0;.3671,-5.2587,0;.8669,-5.7589,0;6.9722,3.5406,0;6.7271,2.5712,0;7.3344,2.9333,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;3.7503,-.7257,0;1.1895,1.895,0;

Duplicates CHEMBL5185857_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185857_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185857_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185857_p7.sdf

Formula	C₂₇H₃₃ClN₅O
MW	479.04
InChIKey	AGIRVRVEJXCWEF-MCIFGOOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.7896
PSA	54.6
MR	145.678
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.29904
PM7_Total_Energy_ev	-5247.64179
PM7_Electronic_Energy_ev	-52162.7325
PM7_Dipole_Debye	25.07219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.894
PM7_LUMO_Energy_ev	-3.887
PM7_COSMO_Area_square_ang	473.83
PM7_COSMO_Volue_cubic_ang	601.55
PM7_Electron_Affinity_ev	3.887
PM7_Ionization_Energy_ev	10.894
PM7_Energy_Gap_ev	7.007
PM7_Global_Hardness_ev	3.5035
PM7_Global_Softness_ev	0.2854288568574283
PM7_Chemical_Potential_ev	-7.3905
PM7_Electronigativity_ev	7.3905
PM7_Back_Donation_Energy_ev	-0.875875
PM7_Electrophilicity_ev	7.794989332096475
OPENEYE_Name	1-(4-chloro-2-methyl-phenyl)-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]pyrazole-3-carboxamide
SMILES	c1cc(c2c(c1C)CCC(C2)NC(=O)c3ccn(n3)c4ccc(cc4C)Cl)N5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccn(n1)c1ccc(cc1C)Cl)C
InChI	1/C27H32ClN5O/c1-18-4-8-26(32-14-12-31(3)13-15-32)23-17-21(6-7-22(18)23)29-27(34)24-10-11-33(30-24)25-9-5-20(28)16-19(25)2/h4-5,8-11,16,21H,6-7,12-15,17H2,1-3H3,(H,29,34)/p+1/fC27H33ClN5O/h29,31H/q+1
InChI_3D	1S/C27H32ClN5O/c1-18-4-8-26(32-14-12-31(3)13-15-32)23-17-21(6-7-22(18)23)29-27(34)24-10-11-33(30-24)25-9-5-20(28)16-19(25)2/h4-5,8-11,16,21H,6-7,12-15,17H2,1-3H3,(H,29,34)/p+1/t21-/m0/s1
AuxInfo	1/1/N:25,26,27,1,4,19,17,3,2,5,7,22,23,20,21,6,18,10,11,14,24,8,9,15,12,13,16,34,32,28,31,30,29,33/E:(12,13)(14,15)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;;s8;s1d8;s6;s2d11;s3d9;s4d6;s5;s15;s8;s9;s17;;;s20;s21;s18s19;s10;s11;;d15;s7s12s28;s13s20s21;s22s23s27;s16s24;d16;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s32;s31;/rC:-.0005,-3.7611,0;4.2115,2.826,0;-.0005,-2.7554,0;3.9362,3.7928,0;6.3606,.2771,0;5.6049,4.2678,0;6.396,1.278,0;1.7366,-3.7611,0;1.7353,-2.7554,0;.8674,-4.2589,0;5.8802,3.3011,0;5.182,2.585,0;.8674,-2.2476,0;4.6316,4.5186,0;5.3986,.0045,0;5.0565,-.9352,0;2.6033,-4.26,0;2.6007,-2.2487,0;3.4743,-3.7589,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.473,-2.7532,0;.8671,-5.2589,0;6.8496,3.0559,0;-.2601,2.851,0;4.8367,.8322,0;5.4559,1.6232,0;.8674,-.4976,0;.8674,1.5126,0;4.0717,-1.1088,0;5.6992,-1.7013,0;4.3577,5.4804,0;-.4332,-4.0117,0;3.864,2.4665,0;-.4342,-2.5067,0;3.451,3.9132,0;6.7541,-.0314,0;5.954,4.6258,0;6.811,1.5569,0;2.9245,-4.6432,0;2.282,-4.6431,0;2.2778,-1.8669,0;2.9215,-1.8652,0;3.9667,-3.6719,0;3.645,-4.2288,0;-.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;3.9655,-2.8397,0;1.3671,-5.2591,0;.3671,-5.2587,0;.8669,-5.7589,0;6.9722,3.5406,0;6.7271,2.5712,0;7.3344,2.9333,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;3.7503,-.7257,0;1.1895,1.895,0;
Duplicates	CHEMBL5185857_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185857_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185857_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185857_p7.sdf