CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187532_p0 (2529453)

Formula C₂₆H₃₁ClN₁₀O

MW 535.05

InChIKey RVVOZOVEPBDKNY-WBWGZOKWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.07

logP 3.7265

PSA 133.02

MR 159.71

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.68029

PM7_Total_Energy_ev -6033.05141

PM7_Electronic_Energy_ev -55915.48765

PM7_Dipole_Debye 4.99073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.013

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 535.34

PM7_COSMO_Volue_cubic_ang 614.47

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 8.013

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 2.6374002269913333

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

SMILES c1cc(cc2c1c(n[nH]2)N)c3cn(nn3)C4CC(NC4)C(=O)Nc5ccc(c(c5)N6CCN(CC6)CC)Cl

Canonical_SMILES CCN1CCN(CC1)c1cc(ccc1Cl)NC(=O)[C@H]1NC[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)/f/h30-31H,28H2

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)/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.868,-.4979,0;;-8.1939,2.3125,0;-9.0668,2.811,0;.868,1.5137,0;-9.0543,.8058,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-9.9272,1.3043,0;-8.1921,1.3125,0;-9.9379,2.3094,0;-.8675,1.5033,0;2.6938,-.3126,0;-6.4601,1.3207,0;-5.1912,1.741,0;-11.6578,1.2934,0;-10.7789,-.2023,0;-12.5244,.7842,0;-11.6454,-.7115,0;-3.9801,.6622,0;-5.5917,.8248,0;-4.1947,1.6405,0;-14.2468,-1.2341,0;-13.3846,-.7274,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-4.8478,.1559,0;-10.7894,.7977,0;-12.5225,-.2208,0;3.0028,-1.2637,0;-7.3237,.8166,0;-6.4648,2.3207,0;-10.8063,2.8053,0;.8677,-.9979,0;-.4327,-.2506,0;-7.7617,2.5639,0;-9.0677,3.311,0;.868,2.0137,0;-9.0512,.3059,0;-1.882,.6056,0;-5.0897,2.2306,0;-5.6676,1.8927,0;-11.3387,1.6783,0;-11.9818,1.6742,0;-10.6038,-.6706,0;-10.2873,-.1108,0;-12.6981,1.253,0;-13.0164,.6954,0;-11.9624,-1.0982,0;-11.3204,-1.0914,0;-3.7743,.2064,0;-3.5054,.8195,0;-5.8845,.4195,0;-4.1972,2.1404,0;-14.5001,-.803,0;-13.9934,-1.6652,0;-14.6778,-1.4874,0;-13.1313,-1.1585,0;-13.6379,-.2964,0;2.8483,1.7923,0;-4.8987,-.3415,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-7.3213,.3166,0;

Duplicates CHEMBL5187532_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p0.sdf

Formula	C₂₆H₃₁ClN₁₀O
MW	535.05
InChIKey	RVVOZOVEPBDKNY-WBWGZOKWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.07
logP	3.7265
PSA	133.02
MR	159.71
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.68029
PM7_Total_Energy_ev	-6033.05141
PM7_Electronic_Energy_ev	-55915.48765
PM7_Dipole_Debye	4.99073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.013
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	535.34
PM7_COSMO_Volue_cubic_ang	614.47
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	8.013
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	2.6374002269913333
OPENEYE_Name	(2~{S},4~{S})-4-[4-(3-amino-1~{H}-indazol-6-yl)triazol-1-yl]-~{N}-[4-chloro-3-(4-ethylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1c(n[nH]2)N)c3cn(nn3)C4CC(NC4)C(=O)Nc5ccc(c(c5)N6CCN(CC6)CC)Cl
Canonical_SMILES	CCN1CCN(CC1)c1cc(ccc1Cl)NC(=O)[C@H]1NC[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)/f/h30-31H,28H2
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)/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:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.868,-.4979,0;;-8.1939,2.3125,0;-9.0668,2.811,0;.868,1.5137,0;-9.0543,.8058,0;-1.7803,1.0951,0;1.736,-.0013,0;0,1.0058,0;1.736,1.0058,0;-9.9272,1.3043,0;-8.1921,1.3125,0;-9.9379,2.3094,0;-.8675,1.5033,0;2.6938,-.3126,0;-6.4601,1.3207,0;-5.1912,1.741,0;-11.6578,1.2934,0;-10.7789,-.2023,0;-12.5244,.7842,0;-11.6454,-.7115,0;-3.9801,.6622,0;-5.5917,.8248,0;-4.1947,1.6405,0;-14.2468,-1.2341,0;-13.3846,-.7274,0;-.9764,2.4988,0;3.2858,.5022,0;-1.9564,2.7053,0;2.6938,1.3168,0;-2.4554,1.8334,0;-4.8478,.1559,0;-10.7894,.7977,0;-12.5225,-.2208,0;3.0028,-1.2637,0;-7.3237,.8166,0;-6.4648,2.3207,0;-10.8063,2.8053,0;.8677,-.9979,0;-.4327,-.2506,0;-7.7617,2.5639,0;-9.0677,3.311,0;.868,2.0137,0;-9.0512,.3059,0;-1.882,.6056,0;-5.0897,2.2306,0;-5.6676,1.8927,0;-11.3387,1.6783,0;-11.9818,1.6742,0;-10.6038,-.6706,0;-10.2873,-.1108,0;-12.6981,1.253,0;-13.0164,.6954,0;-11.9624,-1.0982,0;-11.3204,-1.0914,0;-3.7743,.2064,0;-3.5054,.8195,0;-5.8845,.4195,0;-4.1972,2.1404,0;-14.5001,-.803,0;-13.9934,-1.6652,0;-14.6778,-1.4874,0;-13.1313,-1.1585,0;-13.6379,-.2964,0;2.8483,1.7923,0;-4.8987,-.3415,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-7.3213,.3166,0;
Duplicates	CHEMBL5187532_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187532_p0.sdf