CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193422_p7 (2535919)

Formula C₃₀H₃₁Cl₂FN₇O₃

MW 627.53

InChIKey GQPMKRNRNTWESI-NRMSXUNKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.75

logP 6.2958

PSA 108.84

MR 173.65

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.5528

PM7_Total_Energy_ev -7280.91151

PM7_Electronic_Energy_ev -71838.42615

PM7_Dipole_Debye 28.09897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -3.802

PM7_COSMO_Area_square_ang 575.62

PM7_COSMO_Volue_cubic_ang 706.17

PM7_Electron_Affinity_ev 3.802

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 5.786

PM7_Global_Hardness_ev 2.893

PM7_Global_Softness_ev 0.3456619426201175

PM7_Chemical_Potential_ev -6.695

PM7_Electronigativity_ev 6.695

PM7_Back_Donation_Energy_ev -0.72325

PM7_Electrophilicity_ev 7.746806947805046

OPENEYE_Name ~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoro-5-[4-(oxetan-3-yl)piperazin-4-ium-1-yl]phenyl]prop-2-enamide

SMILES c1cc(cc2c1[nH]nc2Nc3c(cc(cc3F)N4CC[NH+](CC4)C5COC5)NC(=O)C=C)OC(c6c(cncc6Cl)Cl)C

Canonical_SMILES C=CC(=O)Nc1cc(cc(c1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)F)N1CC[N@H+](CC1)C1COC1

InChI 1/C30H30Cl2FN7O3/c1-3-27(41)35-26-11-18(39-6-8-40(9-7-39)19-15-42-16-19)10-24(33)29(26)36-30-21-12-20(4-5-25(21)37-38-30)43-17(2)28-22(31)13-34-14-23(28)32/h3-5,10-14,17,19H,1,6-9,15-16H2,2H3,(H,35,41)(H2,36,37,38)/p+1/fC30H31Cl2FN7O3/h35-37,40H/q+1

InChI_3D 1S/C30H30Cl2FN7O3/c1-3-27(41)35-26-11-18(39-6-8-40(9-7-39)19-15-42-16-19)10-24(33)29(26)36-30-21-12-20(4-5-25(21)37-38-30)43-17(2)28-22(31)13-34-14-23(28)32/h3-5,10-14,17,19H,1,6-9,15-16H2,2H3,(H,35,41)(H2,36,37,38)/p+1/t17-/m1/s1

AuxInfo 1/1/N:19,29,20,2,1,22,23,24,25,5,4,3,6,7,26,27,30,11,28,14,8,16,17,15,10,12,21,9,13,18,42,43,41,31,37,36,33,32,34,35,38,39,40/E:(6,7)(8,9)(13,14)(15,16)(22,23)(31,32)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;;s1d8;d4s5;s4;d12;s2d3;d5s13;d6s9;s7d9;s8;;d19;s20;;;s22;s23;;;s26s27;;s9s29;s6d7;d18;s10s32;s11s22s23;s24s25s28;s13s18;s12s21;d21;s26s27;s14s30;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s33;s36;s37;s35;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;5.2668,-2.6366,0;5.6326,-.9404,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;5.9403,-1.8974,0;4.2887,-2.4286,0;3.9809,-1.4716,0;;4.6513,-.7227,0;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;2.2778,-4.6549,0;3.2556,-4.8643,0;3.9259,-4.1222,0;7.9526,-3.2221,0;8.3208,-1.5268,0;8.9348,-3.4354,0;9.303,-1.7402,0;11.294,-4.8732,0;11.4753,-3.4708,0;10.6835,-4.0814,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;7.6505,-2.2688,0;9.6149,-2.6955,0;3.0028,-1.2637,0;3.6184,-3.1707,0;4.9038,-4.3316,0;12.0859,-4.2627,0;-.8653,-.5012,0;4.3451,.2293,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;5.4199,-3.1126,0;5.9694,-.5709,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;2.124,-4.1791,0;1.9427,-5.0259,0;3.4094,-5.3401,0;7.4571,-3.2886,0;7.9325,-3.7217,0;8.5098,-1.0639,0;7.8975,-1.2608,0;8.7446,-3.8978,0;9.3566,-3.7039,0;9.7982,-1.6709,0;9.3218,-1.2405,0;10.8981,-5.1785,0;11.5993,-5.2692,0;11.8713,-3.1655,0;11.17,-3.0749,0;10.2875,-4.3867,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.1295,-3.066,0;10.0569,-2.4619,0;

Duplicates CHEMBL5193422_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193422_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193422_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193422_p7.sdf

Formula	C₃₀H₃₁Cl₂FN₇O₃
MW	627.53
InChIKey	GQPMKRNRNTWESI-NRMSXUNKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.75
logP	6.2958
PSA	108.84
MR	173.65
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.5528
PM7_Total_Energy_ev	-7280.91151
PM7_Electronic_Energy_ev	-71838.42615
PM7_Dipole_Debye	28.09897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-3.802
PM7_COSMO_Area_square_ang	575.62
PM7_COSMO_Volue_cubic_ang	706.17
PM7_Electron_Affinity_ev	3.802
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	5.786
PM7_Global_Hardness_ev	2.893
PM7_Global_Softness_ev	0.3456619426201175
PM7_Chemical_Potential_ev	-6.695
PM7_Electronigativity_ev	6.695
PM7_Back_Donation_Energy_ev	-0.72325
PM7_Electrophilicity_ev	7.746806947805046
OPENEYE_Name	~{N}-[2-[[5-[(1~{R})-1-(3,5-dichloro-4-pyridyl)ethoxy]-1~{H}-indazol-3-yl]amino]-3-fluoro-5-[4-(oxetan-3-yl)piperazin-4-ium-1-yl]phenyl]prop-2-enamide
SMILES	c1cc(cc2c1[nH]nc2Nc3c(cc(cc3F)N4CC[NH+](CC4)C5COC5)NC(=O)C=C)OC(c6c(cncc6Cl)Cl)C
Canonical_SMILES	C=CC(=O)Nc1cc(cc(c1Nc1n[nH]c2c1cc(cc2)O[C@@H](c1c(Cl)cncc1Cl)C)F)N1CC[N@H+](CC1)C1COC1
InChI	1/C30H30Cl2FN7O3/c1-3-27(41)35-26-11-18(39-6-8-40(9-7-39)19-15-42-16-19)10-24(33)29(26)36-30-21-12-20(4-5-25(21)37-38-30)43-17(2)28-22(31)13-34-14-23(28)32/h3-5,10-14,17,19H,1,6-9,15-16H2,2H3,(H,35,41)(H2,36,37,38)/p+1/fC30H31Cl2FN7O3/h35-37,40H/q+1
InChI_3D	1S/C30H30Cl2FN7O3/c1-3-27(41)35-26-11-18(39-6-8-40(9-7-39)19-15-42-16-19)10-24(33)29(26)36-30-21-12-20(4-5-25(21)37-38-30)43-17(2)28-22(31)13-34-14-23(28)32/h3-5,10-14,17,19H,1,6-9,15-16H2,2H3,(H,35,41)(H2,36,37,38)/p+1/t17-/m1/s1
AuxInfo	1/1/N:19,29,20,2,1,22,23,24,25,5,4,3,6,7,26,27,30,11,28,14,8,16,17,15,10,12,21,9,13,18,42,43,41,31,37,36,33,32,34,35,38,39,40/E:(6,7)(8,9)(13,14)(15,16)(22,23)(31,32)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;;s1d8;d4s5;s4;d12;s2d3;d5s13;d6s9;s7d9;s8;;d19;s20;;;s22;s23;;;s26s27;;s9s29;s6d7;d18;s10s32;s11s22s23;s24s25s28;s13s18;s12s21;d21;s26s27;s14s30;s15;s16;s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s33;s36;s37;s35;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;5.2668,-2.6366,0;5.6326,-.9404,0;-4.1154,-2.3733,0;-4.1178,-.6383,0;1.736,-.0013,0;-2.6139,-1.5037,0;1.736,1.0058,0;5.9403,-1.8974,0;4.2887,-2.4286,0;3.9809,-1.4716,0;;4.6513,-.7227,0;-3.1102,-2.3719,0;-3.1126,-.6369,0;2.6938,-.3126,0;2.2778,-4.6549,0;3.2556,-4.8643,0;3.9259,-4.1222,0;7.9526,-3.2221,0;8.3208,-1.5268,0;8.9348,-3.4354,0;9.303,-1.7402,0;11.294,-4.8732,0;11.4753,-3.4708,0;10.6835,-4.0814,0;-.8625,-2.5012,0;-.8639,-1.5012,0;-4.6243,-1.5065,0;3.2858,.5022,0;2.6938,1.3168,0;7.6505,-2.2688,0;9.6149,-2.6955,0;3.0028,-1.2637,0;3.6184,-3.1707,0;4.9038,-4.3316,0;12.0859,-4.2627,0;-.8653,-.5012,0;4.3451,.2293,0;-2.6077,-3.2365,0;-2.6126,.2291,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;5.4199,-3.1126,0;5.9694,-.5709,0;-4.3635,-2.8074,0;-4.3672,-.2049,0;2.124,-4.1791,0;1.9427,-5.0259,0;3.4094,-5.3401,0;7.4571,-3.2886,0;7.9325,-3.7217,0;8.5098,-1.0639,0;7.8975,-1.2608,0;8.7446,-3.8978,0;9.3566,-3.7039,0;9.7982,-1.6709,0;9.3218,-1.2405,0;10.8981,-5.1785,0;11.5993,-5.2692,0;11.8713,-3.1655,0;11.17,-3.0749,0;10.2875,-4.3867,0;-1.3625,-2.5019,0;-.3625,-2.5005,0;-.8618,-3.0012,0;-.3639,-1.5005,0;2.8483,1.7923,0;2.6682,-1.6352,0;3.1295,-3.066,0;10.0569,-2.4619,0;
Duplicates	CHEMBL5193422_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193422_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193422_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193422_p7.sdf