CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187532_p7 (2529454)

Formula C₂₆H₃₃ClN₁₀O

MW 537.07

InChIKey RVVOZOVEPBDKNY-XFPSHSEMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.73

logP 4.1549

PSA 138.8

MR 161.636

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 444.16563

PM7_Total_Energy_ev -6045.70695

PM7_Electronic_Energy_ev -65435.26814

PM7_Dipole_Debye 10.93291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.763

PM7_LUMO_Energy_ev -5.907

PM7_COSMO_Area_square_ang 455.61

PM7_COSMO_Volue_cubic_ang 638.44

PM7_Electron_Affinity_ev 5.907

PM7_Ionization_Energy_ev 12.763

PM7_Energy_Gap_ev 6.856

PM7_Global_Hardness_ev 3.428

PM7_Global_Softness_ev 0.29171528588098017

PM7_Chemical_Potential_ev -9.335

PM7_Electronigativity_ev 9.335

PM7_Back_Donation_Energy_ev -0.857

PM7_Electrophilicity_ev 12.710359539089849

OPENEYE_Name (2~{S},4~{S})-4-[4-(3-amino-1~{H}-indazol-6-yl)triazol-1-yl]-~{N}-[4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)phenyl]pyrrolidin-1-ium-2-carboxamide

SMILES c1cc(cc2c1c(n[nH]2)N)c3cn(nn3)C4CC([NH2+]C4)C(=O)Nc5ccc(c(c5)N6CC[NH+](CC6)CC)Cl

Canonical_SMILES CC[N@@H+]1CCN(CC1)c1cc(ccc1Cl)NC(=O)[C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1ccc2c(c1)[nH]nc2N

InChI 1/C26H31ClN10O/c1-2-35-7-9-36(10-8-35)24-12-17(4-6-20(24)27)30-26(38)22-13-18(14-29-22)37-15-23(32-34-37)16-3-5-19-21(11-16)31-33-25(19)28/h3-6,11-12,15,18,22,29H,2,7-10,13-14H2,1H3,(H,30,38)(H3,28,31,33)/p+2/fC26H33ClN10O/h29-31,35H,28H2/q+2

InChI_3D 1S/C26H31ClN10O/c1-2-35-7-9-36(10-8-35)24-12-17(4-6-20(24)27)30-26(38)22-13-18(14-29-22)37-15-23(32-34-37)16-3-5-19-21(11-16)31-33-25(19)28/h3-6,11-12,15,18,22,29H,2,7-10,13-14H2,1H3,(H,30,38)(H3,28,31,33)/p+2/t18-,22-/m0/s1

AuxInfo 1/1/N:25,26,2,3,1,4,20,21,18,19,5,6,17,22,7,9,12,24,8,13,10,23,14,11,15,16,38,35,32,36,30,27,28,29,34,33,31,37/E:(7,8)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s6;s3d6;s4d11;d7s9;s8;;;;;s18;s19;;s16s17;s17s22;;s25;s14;d15;d27;s10s28;s7s24s29;s22s23;s11s18s19;s20s21s26;s15;s12s16;d16;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s30;s32;s35;s35;s36;s32;s34;/rC:.868,-.4979,0;;-9.673,.8842,0;-10.4155,.2065,0;.868,1.5137,0;-8.5034,-.3973,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-9.2458,-1.0749,0;-8.7208,.5788,0;-10.2056,-.7765,0;-.8675,1.5033,0;2.6938,-.3126,0;-7.029,.9504,0;-5.1449,1.324,0;-9.7669,-2.7253,0;-8.0736,-2.3481,0;-9.5484,-3.7063,0;-7.8551,-3.3292,0;-4.1997,2.642,0;-5.7365,2.1301,0;-4.1947,1.6405,0;-9.8635,-6.4512,0;-9.4009,-5.5646,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-5.1572,2.9458,0;-9.0284,-2.051,0;-8.5914,-4.0131,0;3.0028,-1.2637,0;-7.9821,1.253,0;-6.8145,-.0263,0;-10.9442,-1.4506,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7796,1.3727,0;-10.8916,.3592,0;.868,2.0137,0;-8.0266,-.5479,0;-1.882,.6056,0;-4.9386,.8685,0;-5.5765,1.0715,0;-10.0352,-2.3034,0;-10.2288,-2.9167,0;-7.5741,-2.3254,0;-8.0097,-1.8522,0;-10.0479,-3.7277,0;-9.6151,-4.2019,0;-7.5844,-3.7496,0;-7.3937,-3.1365,0;-4.0988,3.1317,0;-3.7021,2.5925,0;-6.111,2.4614,0;-4.0876,1.1521,0;-10.3068,-6.2199,0;-9.4202,-6.6825,0;-10.0948,-6.8945,0;-8.9577,-5.7959,0;-9.8442,-5.3333,0;2.8483,1.7923,0;-5.5926,3.1916,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-8.0894,1.7413,0;-4.9576,3.4042,0;-8.1939,-4.3164,0;

Duplicates CHEMBL5187532_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p7.sdf

Formula	C₂₆H₃₃ClN₁₀O
MW	537.07
InChIKey	RVVOZOVEPBDKNY-XFPSHSEMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.73
logP	4.1549
PSA	138.8
MR	161.636
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	444.16563
PM7_Total_Energy_ev	-6045.70695
PM7_Electronic_Energy_ev	-65435.26814
PM7_Dipole_Debye	10.93291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.763
PM7_LUMO_Energy_ev	-5.907
PM7_COSMO_Area_square_ang	455.61
PM7_COSMO_Volue_cubic_ang	638.44
PM7_Electron_Affinity_ev	5.907
PM7_Ionization_Energy_ev	12.763
PM7_Energy_Gap_ev	6.856
PM7_Global_Hardness_ev	3.428
PM7_Global_Softness_ev	0.29171528588098017
PM7_Chemical_Potential_ev	-9.335
PM7_Electronigativity_ev	9.335
PM7_Back_Donation_Energy_ev	-0.857
PM7_Electrophilicity_ev	12.710359539089849
OPENEYE_Name	(2~{S},4~{S})-4-[4-(3-amino-1~{H}-indazol-6-yl)triazol-1-yl]-~{N}-[4-chloro-3-(4-ethylpiperazin-4-ium-1-yl)phenyl]pyrrolidin-1-ium-2-carboxamide
SMILES	c1cc(cc2c1c(n[nH]2)N)c3cn(nn3)C4CC([NH2+]C4)C(=O)Nc5ccc(c(c5)N6CC[NH+](CC6)CC)Cl
Canonical_SMILES	CC[N@@H+]1CCN(CC1)c1cc(ccc1Cl)NC(=O)[C@H]1[NH2+]C[C@H](C1)n1nnc(c1)c1ccc2c(c1)[nH]nc2N
InChI	1/C26H31ClN10O/c1-2-35-7-9-36(10-8-35)24-12-17(4-6-20(24)27)30-26(38)22-13-18(14-29-22)37-15-23(32-34-37)16-3-5-19-21(11-16)31-33-25(19)28/h3-6,11-12,15,18,22,29H,2,7-10,13-14H2,1H3,(H,30,38)(H3,28,31,33)/p+2/fC26H33ClN10O/h29-31,35H,28H2/q+2
InChI_3D	1S/C26H31ClN10O/c1-2-35-7-9-36(10-8-35)24-12-17(4-6-20(24)27)30-26(38)22-13-18(14-29-22)37-15-23(32-34-37)16-3-5-19-21(11-16)31-33-25(19)28/h3-6,11-12,15,18,22,29H,2,7-10,13-14H2,1H3,(H,30,38)(H3,28,31,33)/p+2/t18-,22-/m0/s1
AuxInfo	1/1/N:25,26,2,3,1,4,20,21,18,19,5,6,17,22,7,9,12,24,8,13,10,23,14,11,15,16,38,35,32,36,30,27,28,29,34,33,31,37/E:(7,8)(9,10)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s6;s3d6;s4d11;d7s9;s8;;;;;s18;s19;;s16s17;s17s22;;s25;s14;d15;d27;s10s28;s7s24s29;s22s23;s11s18s19;s20s21s26;s15;s12s16;d16;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s30;s32;s35;s35;s36;s32;s34;/rC:.868,-.4979,0;;-9.673,.8842,0;-10.4155,.2065,0;.868,1.5137,0;-8.5034,-.3973,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-9.2458,-1.0749,0;-8.7208,.5788,0;-10.2056,-.7765,0;-.8675,1.5033,0;2.6938,-.3126,0;-7.029,.9504,0;-5.1449,1.324,0;-9.7669,-2.7253,0;-8.0736,-2.3481,0;-9.5484,-3.7063,0;-7.8551,-3.3292,0;-4.1997,2.642,0;-5.7365,2.1301,0;-4.1947,1.6405,0;-9.8635,-6.4512,0;-9.4009,-5.5646,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-5.1572,2.9458,0;-9.0284,-2.051,0;-8.5914,-4.0131,0;3.0028,-1.2637,0;-7.9821,1.253,0;-6.8145,-.0263,0;-10.9442,-1.4506,0;.8677,-.9979,0;-.4327,-.2506,0;-9.7796,1.3727,0;-10.8916,.3592,0;.868,2.0137,0;-8.0266,-.5479,0;-1.882,.6056,0;-4.9386,.8685,0;-5.5765,1.0715,0;-10.0352,-2.3034,0;-10.2288,-2.9167,0;-7.5741,-2.3254,0;-8.0097,-1.8522,0;-10.0479,-3.7277,0;-9.6151,-4.2019,0;-7.5844,-3.7496,0;-7.3937,-3.1365,0;-4.0988,3.1317,0;-3.7021,2.5925,0;-6.111,2.4614,0;-4.0876,1.1521,0;-10.3068,-6.2199,0;-9.4202,-6.6825,0;-10.0948,-6.8945,0;-8.9577,-5.7959,0;-9.8442,-5.3333,0;2.8483,1.7923,0;-5.5926,3.1916,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-8.0894,1.7413,0;-4.9576,3.4042,0;-8.1939,-4.3164,0;
Duplicates	CHEMBL5187532_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p7.sdf