CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189379_p7 (2531444)

Formula C₃₄H₃₉FN₉O₂

MW 624.74

InChIKey NNGVMERLTTVLQP-CKOPLECCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.8

logP 5.25548

PSA 130.63

MR 186.492

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.35467

PM7_Total_Energy_ev -7425.48748

PM7_Electronic_Energy_ev -79776.63403

PM7_Dipole_Debye 22.21098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.737

PM7_LUMO_Energy_ev -4.234

PM7_COSMO_Area_square_ang 598.13

PM7_COSMO_Volue_cubic_ang 759.9

PM7_Electron_Affinity_ev 4.234

PM7_Ionization_Energy_ev 10.737

PM7_Energy_Gap_ev 6.503

PM7_Global_Hardness_ev 3.2515

PM7_Global_Softness_ev 0.30755036137167463

PM7_Chemical_Potential_ev -7.4855

PM7_Electronigativity_ev 7.4855

PM7_Back_Donation_Energy_ev -0.812875

PM7_Electrophilicity_ev 8.616440143010918

OPENEYE_Name (~{E})-2-[(3~{R})-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(4-methylpiperazin-1-ium-1-yl)pent-2-enenitrile

SMILES C(#N)C(=CC(C)(C)[NH+]1CCN(CC1)C)C(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5F)Oc6ccccc6)c(ncn4)N

Canonical_SMILES N#C/C(=CC([NH+]1CCN(CC1)C)(C)C)/C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1F)Oc1ccccc1

InChI 1/C34H38FN9O2/c1-34(2,43-16-14-41(3)15-17-43)19-23(20-36)33(45)42-13-7-8-24(21-42)44-32-29(31(37)38-22-39-32)30(40-44)27-12-11-26(18-28(27)35)46-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,37,38,39)/p+1/fC34H39FN9O2/h43H,37H2/q+1

InChI_3D 1S/C34H38FN9O2/c1-34(2,43-16-14-41(3)15-17-43)19-23(20-36)33(45)42-13-7-8-24(21-42)44-32-29(31(37)38-22-39-32)30(40-44)27-12-11-26(18-28(27)35)46-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,37,38,39)/p+1/b23-19+/t24-/m1/s1

AuxInfo 1/1/N:31,32,33,2,3,4,22,23,6,7,8,5,24,25,26,27,28,9,19,1,29,10,20,30,13,14,12,15,11,16,18,17,21,34,46,35,43,37,36,38,41,40,42,39,44,45/E:(1,2)(5,6)(9,10)(14,15)(16,17)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;s5;d6s7;s8d9;s9d12;s11s12;d11;s11;;s1w19;s20;;s22;s22;;;s25;s26;;s23s29;;;;s19s31s32;t1;d10s17;s10d18;d16;s17s30s38;s21s24s29;s25s26s33;s27s28s34;s18;d21;s13s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s43;s43;s42;/rC:.0108,-5.7033,0;.7543,7.1131,0;.4467,6.1615,0;1.7309,7.3281,0;1.6919,2.2125,0;1.1225,5.4175,0;2.4068,6.584,0;2.0009,3.1636,0;3.6526,2.6321,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;2.106,5.6249,0;2.9778,3.3772,0;3.3504,1.6735,0;1.8258,-.1969,0;.868,-1.515,0;;-1.5957,-5.0559,0;-.6056,-4.9159,0;-.2318,-3.9883,0;2.3778,-4.4953,0;2.7489,-3.5666,0;1.3825,-4.6361,0;-1.3279,-8.7735,0;-2.9762,-9.3143,0;-1.6412,-7.8185,0;-3.2895,-8.3592,0;1.1395,-2.9182,0;2.1348,-2.7774,0;-1.0419,-6.3572,0;-2.897,-5.6097,0;-1.6852,-10.4669,0;-1.9695,-5.9835,0;.6272,-6.4907,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;.7583,-3.8482,0;-1.9969,-9.5167,0;-2.6235,-7.6066,0;0,1,0;-.8482,-3.2009,0;3.2827,4.3296,0;4.0217,.9323,0;.4181,7.4832,0;-.0421,6.0562,0;1.8827,7.8045,0;1.2029,2.1078,0;.9687,4.9417,0;2.8951,6.6916,0;1.6652,3.5342,0;4.1411,2.739,0;-1.3007,-1.7643,0;-1.9039,-4.6622,0;2.8672,-4.5978,0;2.3613,-4.995,0;3.0835,-3.1951,0;3.1734,-3.8308,0;1.5384,-5.1112,0;.9422,-4.873,0;-1.0196,-9.1672,0;-.8868,-8.5379,0;-3.4711,-9.3857,0;-2.9913,-9.814,0;-1.1461,-7.7484,0;-1.6232,-7.3188,0;-3.6,-7.9673,0;-3.7299,-8.5961,0;.6507,-2.8128,0;1.1575,-2.4185,0;2.5765,-2.5431,0;-.8551,-5.8935,0;-1.2288,-6.821,0;-.5782,-6.5441,0;-3.0839,-6.0735,0;-2.7101,-5.146,0;-3.3608,-5.4228,0;-2.1603,-10.6227,0;-1.2101,-10.311,0;-1.5293,-10.9419,0;-.433,1.25,0;.433,1.25,0;-3.0488,-7.3437,0;

Duplicates CHEMBL5189379_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p7.sdf

Formula	C₃₄H₃₉FN₉O₂
MW	624.74
InChIKey	NNGVMERLTTVLQP-CKOPLECCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.8
logP	5.25548
PSA	130.63
MR	186.492
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.35467
PM7_Total_Energy_ev	-7425.48748
PM7_Electronic_Energy_ev	-79776.63403
PM7_Dipole_Debye	22.21098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.737
PM7_LUMO_Energy_ev	-4.234
PM7_COSMO_Area_square_ang	598.13
PM7_COSMO_Volue_cubic_ang	759.9
PM7_Electron_Affinity_ev	4.234
PM7_Ionization_Energy_ev	10.737
PM7_Energy_Gap_ev	6.503
PM7_Global_Hardness_ev	3.2515
PM7_Global_Softness_ev	0.30755036137167463
PM7_Chemical_Potential_ev	-7.4855
PM7_Electronigativity_ev	7.4855
PM7_Back_Donation_Energy_ev	-0.812875
PM7_Electrophilicity_ev	8.616440143010918
OPENEYE_Name	(~{E})-2-[(3~{R})-3-[4-amino-3-(2-fluoro-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(4-methylpiperazin-1-ium-1-yl)pent-2-enenitrile
SMILES	C(#N)C(=CC(C)(C)[NH+]1CCN(CC1)C)C(=O)N2CCCC(C2)n3c4c(c(n3)c5ccc(cc5F)Oc6ccccc6)c(ncn4)N
Canonical_SMILES	N#C/C(=CC([NH+]1CCN(CC1)C)(C)C)/C(=O)N1CCC[C@H](C1)n1nc(c2c1ncnc2N)c1ccc(cc1F)Oc1ccccc1
InChI	1/C34H38FN9O2/c1-34(2,43-16-14-41(3)15-17-43)19-23(20-36)33(45)42-13-7-8-24(21-42)44-32-29(31(37)38-22-39-32)30(40-44)27-12-11-26(18-28(27)35)46-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,37,38,39)/p+1/fC34H39FN9O2/h43H,37H2/q+1
InChI_3D	1S/C34H38FN9O2/c1-34(2,43-16-14-41(3)15-17-43)19-23(20-36)33(45)42-13-7-8-24(21-42)44-32-29(31(37)38-22-39-32)30(40-44)27-12-11-26(18-28(27)35)46-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,37,38,39)/p+1/b23-19+/t24-/m1/s1
AuxInfo	1/1/N:31,32,33,2,3,4,22,23,6,7,8,5,24,25,26,27,28,9,19,1,29,10,20,30,13,14,12,15,11,16,18,17,21,34,46,35,43,37,36,38,41,40,42,39,44,45/E:(1,2)(5,6)(9,10)(14,15)(16,17)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;;;;s5;d6s7;s8d9;s9d12;s11s12;d11;s11;;s1w19;s20;;s22;s22;;;s25;s26;;s23s29;;;;s19s31s32;t1;d10s17;s10d18;d16;s17s30s38;s21s24s29;s25s26s33;s27s28s34;s18;d21;s13s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s43;s43;s42;/rC:.0108,-5.7033,0;.7543,7.1131,0;.4467,6.1615,0;1.7309,7.3281,0;1.6919,2.2125,0;1.1225,5.4175,0;2.4068,6.584,0;2.0009,3.1636,0;3.6526,2.6321,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;2.106,5.6249,0;2.9778,3.3772,0;3.3504,1.6735,0;1.8258,-.1969,0;.868,-1.515,0;;-1.5957,-5.0559,0;-.6056,-4.9159,0;-.2318,-3.9883,0;2.3778,-4.4953,0;2.7489,-3.5666,0;1.3825,-4.6361,0;-1.3279,-8.7735,0;-2.9762,-9.3143,0;-1.6412,-7.8185,0;-3.2895,-8.3592,0;1.1395,-2.9182,0;2.1348,-2.7774,0;-1.0419,-6.3572,0;-2.897,-5.6097,0;-1.6852,-10.4669,0;-1.9695,-5.9835,0;.6272,-6.4907,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;.7583,-3.8482,0;-1.9969,-9.5167,0;-2.6235,-7.6066,0;0,1,0;-.8482,-3.2009,0;3.2827,4.3296,0;4.0217,.9323,0;.4181,7.4832,0;-.0421,6.0562,0;1.8827,7.8045,0;1.2029,2.1078,0;.9687,4.9417,0;2.8951,6.6916,0;1.6652,3.5342,0;4.1411,2.739,0;-1.3007,-1.7643,0;-1.9039,-4.6622,0;2.8672,-4.5978,0;2.3613,-4.995,0;3.0835,-3.1951,0;3.1734,-3.8308,0;1.5384,-5.1112,0;.9422,-4.873,0;-1.0196,-9.1672,0;-.8868,-8.5379,0;-3.4711,-9.3857,0;-2.9913,-9.814,0;-1.1461,-7.7484,0;-1.6232,-7.3188,0;-3.6,-7.9673,0;-3.7299,-8.5961,0;.6507,-2.8128,0;1.1575,-2.4185,0;2.5765,-2.5431,0;-.8551,-5.8935,0;-1.2288,-6.821,0;-.5782,-6.5441,0;-3.0839,-6.0735,0;-2.7101,-5.146,0;-3.3608,-5.4228,0;-2.1603,-10.6227,0;-1.2101,-10.311,0;-1.5293,-10.9419,0;-.433,1.25,0;.433,1.25,0;-3.0488,-7.3437,0;
Duplicates	CHEMBL5189379_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189379_p7.sdf