CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196392 (2539183)

Formula C₃₄H₃₀N₈O₄

MW 614.66

InChIKey JBTQYTBFFKJOSI-HOESUVSSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.66

logP 5.8951

PSA 167.1

MR 176.34

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.41272

PM7_Total_Energy_ev -7251.09468

PM7_Electronic_Energy_ev -68362.1224

PM7_Dipole_Debye 3.67348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -1.579

PM7_COSMO_Area_square_ang 637.33

PM7_COSMO_Volue_cubic_ang 723.14

PM7_Electron_Affinity_ev 1.579

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 6.919

PM7_Global_Hardness_ev 3.4595

PM7_Global_Softness_ev 0.28905911258852435

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -0.864875

PM7_Electrophilicity_ev 3.6690970154646627

OPENEYE_Name ~{N}-[4-methyl-3-[[2-[3-[3-(prop-2-enoylamino)propanoylamino]anilino]pyrimidin-5-yl]carbamoyl]phenyl]isoquinoline-6-carboxamide

SMILES c1cc(cc(c1)NC(=O)CCNC(=O)C=C)Nc2ncc(cn2)NC(=O)c3cc(ccc3C)NC(=O)c4ccc5cnccc5c4

Canonical_SMILES C=CC(=O)NCCC(=O)Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1ccc2c(c1)ccnc2

InChI 1/C34H30N8O4/c1-3-30(43)36-14-12-31(44)39-25-5-4-6-26(16-25)42-34-37-19-28(20-38-34)41-33(46)29-17-27(10-7-21(29)2)40-32(45)23-8-9-24-18-35-13-11-22(24)15-23/h3-11,13,15-20H,1,12,14H2,2H3,(H,36,43)(H,39,44)(H,40,45)(H,41,46)(H,37,38,42)/f/h36,39-42H

InChI_3D 1S/C34H30N8O4/c1-3-30(43)36-14-12-31(44)39-25-5-4-6-26(16-25)42-34-37-19-28(20-38-34)41-33(46)29-17-27(10-7-21(29)2)40-32(45)23-8-9-24-18-35-13-11-22(24)15-23/h3-11,13,15-20H,1,12,14H2,2H3,(H,36,43)(H,39,44)(H,40,45)(H,41,46)(H,37,38,42)

AuxInfo 1/1/N:26,32,27,1,6,5,4,3,2,7,8,33,12,34,9,11,10,13,14,15,20,17,18,16,23,22,21,24,19,30,31,28,29,25,35,42,36,37,41,39,40,38,45,46,43,44/E:(19,20)(37,38)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;;;;;d8;;;;s2s13;s8s9d16;s3d9;s10;s4d19;s7d10;s5d11;d6s11;d14s15;;;d26;s18;s19;s27;;s20;s31;s33;s12d13;s14d25;d15s25;s22s25;s21s28;s24s29;s23s31;s30s34;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s32;s32;s32;s33;s33;s34;s34;s38;s39;s40;s41;s42;/rC:-3.4811,-11.0129,0;.8707,1.5185,0;0,1.0089,0;-3.4731,-2.0103,0;-2.6151,-10.5128,0;-4.3502,-10.5078,0;-2.6033,-1.5064,0;2.6039,-.5053,0;.8707,-.4993,0;-1.7336,-3.0077,0;-3.4785,-9.0077,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8675,-6.5153,0;-2.6026,-6.5127,0;1.7414,1.0089,0;1.7371,0,0;;-2.6034,-3.5115,0;-3.4687,-3.0103,0;-1.7291,-2.0025,0;-2.6094,-9.5128,0;-4.3533,-9.5027,0;-1.7373,-6.0115,0;-1.737,-8.0165,0;-9.5382,-5.4881,0;-9.5411,-6.4881,0;-.8653,-.5013,0;-2.6033,-4.5115,0;-8.6764,-6.9906,0;-6.0854,-9.4978,0;-4.983,-3.8875,0;-6.95,-8.9954,0;-7.8146,-8.493,0;3.4848,1.0014,0;-.8631,-7.5202,0;-2.6068,-7.5127,0;-1.7413,-9.0165,0;-.8638,-1.5013,0;-1.7373,-5.0115,0;-5.218,-9.0003,0;-8.6792,-7.9906,0;-1.732,-.0025,0;-3.4694,-5.0116,0;-7.809,-6.493,0;-6.0882,-10.4978,0;-3.4818,-11.5129,0;.8707,2.0185,0;-.4338,1.2576,0;-3.9068,-1.7615,0;-2.1828,-10.764,0;-4.7832,-10.7579,0;-2.6055,-1.0064,0;2.6011,-1.0053,0;.8712,-.9993,0;-1.3009,-3.2583,0;-3.4756,-8.5077,0;3.9121,-.2597,0;2.614,2.0125,0;-.4349,-6.2646,0;-3.0353,-6.2622,0;-9.9706,-5.2369,0;-9.1045,-5.2394,0;-9.9748,-6.7369,0;-4.7323,-4.3202,0;-5.2336,-3.4549,0;-5.4156,-4.1381,0;-7.2012,-9.4277,0;-6.6988,-8.5631,0;-8.0658,-8.9253,0;-7.5634,-8.0607,0;-1.3093,-9.2683,0;-.4304,-1.7506,0;-1.3043,-4.7615,0;-5.2166,-8.5003,0;-9.113,-8.2393,0;

Duplicates CHEMBL5196392

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196392.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196392.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196392.sdf

Formula	C₃₄H₃₀N₈O₄
MW	614.66
InChIKey	JBTQYTBFFKJOSI-HOESUVSSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.66
logP	5.8951
PSA	167.1
MR	176.34
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.41272
PM7_Total_Energy_ev	-7251.09468
PM7_Electronic_Energy_ev	-68362.1224
PM7_Dipole_Debye	3.67348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-1.579
PM7_COSMO_Area_square_ang	637.33
PM7_COSMO_Volue_cubic_ang	723.14
PM7_Electron_Affinity_ev	1.579
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	6.919
PM7_Global_Hardness_ev	3.4595
PM7_Global_Softness_ev	0.28905911258852435
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-0.864875
PM7_Electrophilicity_ev	3.6690970154646627
OPENEYE_Name	~{N}-[4-methyl-3-[[2-[3-[3-(prop-2-enoylamino)propanoylamino]anilino]pyrimidin-5-yl]carbamoyl]phenyl]isoquinoline-6-carboxamide
SMILES	c1cc(cc(c1)NC(=O)CCNC(=O)C=C)Nc2ncc(cn2)NC(=O)c3cc(ccc3C)NC(=O)c4ccc5cnccc5c4
Canonical_SMILES	C=CC(=O)NCCC(=O)Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1ccc2c(c1)ccnc2
InChI	1/C34H30N8O4/c1-3-30(43)36-14-12-31(44)39-25-5-4-6-26(16-25)42-34-37-19-28(20-38-34)41-33(46)29-17-27(10-7-21(29)2)40-32(45)23-8-9-24-18-35-13-11-22(24)15-23/h3-11,13,15-20H,1,12,14H2,2H3,(H,36,43)(H,39,44)(H,40,45)(H,41,46)(H,37,38,42)/f/h36,39-42H
InChI_3D	1S/C34H30N8O4/c1-3-30(43)36-14-12-31(44)39-25-5-4-6-26(16-25)42-34-37-19-28(20-38-34)41-33(46)29-17-27(10-7-21(29)2)40-32(45)23-8-9-24-18-35-13-11-22(24)15-23/h3-11,13,15-20H,1,12,14H2,2H3,(H,36,43)(H,39,44)(H,40,45)(H,41,46)(H,37,38,42)
AuxInfo	1/1/N:26,32,27,1,6,5,4,3,2,7,8,33,12,34,9,11,10,13,14,15,20,17,18,16,23,22,21,24,19,30,31,28,29,25,35,42,36,37,41,39,40,38,45,46,43,44/E:(19,20)(37,38)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;;;;;d8;;;;s2s13;s8s9d16;s3d9;s10;s4d19;s7d10;s5d11;d6s11;d14s15;;;d26;s18;s19;s27;;s20;s31;s33;s12d13;s14d25;d15s25;s22s25;s21s28;s24s29;s23s31;s30s34;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s32;s32;s32;s33;s33;s34;s34;s38;s39;s40;s41;s42;/rC:-3.4811,-11.0129,0;.8707,1.5185,0;0,1.0089,0;-3.4731,-2.0103,0;-2.6151,-10.5128,0;-4.3502,-10.5078,0;-2.6033,-1.5064,0;2.6039,-.5053,0;.8707,-.4993,0;-1.7336,-3.0077,0;-3.4785,-9.0077,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8675,-6.5153,0;-2.6026,-6.5127,0;1.7414,1.0089,0;1.7371,0,0;;-2.6034,-3.5115,0;-3.4687,-3.0103,0;-1.7291,-2.0025,0;-2.6094,-9.5128,0;-4.3533,-9.5027,0;-1.7373,-6.0115,0;-1.737,-8.0165,0;-9.5382,-5.4881,0;-9.5411,-6.4881,0;-.8653,-.5013,0;-2.6033,-4.5115,0;-8.6764,-6.9906,0;-6.0854,-9.4978,0;-4.983,-3.8875,0;-6.95,-8.9954,0;-7.8146,-8.493,0;3.4848,1.0014,0;-.8631,-7.5202,0;-2.6068,-7.5127,0;-1.7413,-9.0165,0;-.8638,-1.5013,0;-1.7373,-5.0115,0;-5.218,-9.0003,0;-8.6792,-7.9906,0;-1.732,-.0025,0;-3.4694,-5.0116,0;-7.809,-6.493,0;-6.0882,-10.4978,0;-3.4818,-11.5129,0;.8707,2.0185,0;-.4338,1.2576,0;-3.9068,-1.7615,0;-2.1828,-10.764,0;-4.7832,-10.7579,0;-2.6055,-1.0064,0;2.6011,-1.0053,0;.8712,-.9993,0;-1.3009,-3.2583,0;-3.4756,-8.5077,0;3.9121,-.2597,0;2.614,2.0125,0;-.4349,-6.2646,0;-3.0353,-6.2622,0;-9.9706,-5.2369,0;-9.1045,-5.2394,0;-9.9748,-6.7369,0;-4.7323,-4.3202,0;-5.2336,-3.4549,0;-5.4156,-4.1381,0;-7.2012,-9.4277,0;-6.6988,-8.5631,0;-8.0658,-8.9253,0;-7.5634,-8.0607,0;-1.3093,-9.2683,0;-.4304,-1.7506,0;-1.3043,-4.7615,0;-5.2166,-8.5003,0;-9.113,-8.2393,0;
Duplicates	CHEMBL5196392
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196392.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196392.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196392.sdf