CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199289_p0 (2542247)

Formula C₃₇H₄₉BrN₉O₂P

MW 762.73

InChIKey YOWWPLMOVMRMPU-HCXDKFGHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 105

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.62

logP 7.1011

PSA 113.49

MR 219.187

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.73209

PM7_Total_Energy_ev -7867.64064

PM7_Electronic_Energy_ev -97655.00655

PM7_Dipole_Debye 6.92107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.786

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 632

PM7_COSMO_Volue_cubic_ang 893.87

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 7.786

PM7_Energy_Gap_ev 7.317

PM7_Global_Hardness_ev 3.6585

PM7_Global_Softness_ev 0.2733360666940003

PM7_Chemical_Potential_ev -4.1275

PM7_Electronigativity_ev 4.1275

PM7_Back_Donation_Energy_ev -0.914625

PM7_Electrophilicity_ev 2.3283116372830395

OPENEYE_Name 5-bromo-~{N}2-[5-(1-cyclopropylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]-~{N}4-(2-dimethylphosphoryl-3,4-dimethyl-phenyl)pyrimidine-2,4-diamine

SMILES c1cc(c(c(c1C)C)P(=O)(C)C)Nc2c(cnc(n2)Nc3cc(c(cc3OC)N4CCC(CC4)N5CCN(CC5)C)c6cnn(c6)C7CC7)Br

Canonical_SMILES COc1cc(N2CCC(CC2)N2CCN(CC2)C)c(cc1Nc1ncc(c(n1)Nc1ccc(c(c1P(=O)(C)C)C)C)Br)c1cnn(c1)C1CC1

InChI 1/C37H49BrN9O2P/c1-24-7-10-31(35(25(24)2)50(5,6)48)41-36-30(38)22-39-37(43-36)42-32-19-29(26-21-40-47(23-26)28-8-9-28)33(20-34(32)49-4)46-13-11-27(12-14-46)45-17-15-44(3)16-18-45/h7,10,19-23,27-28H,8-9,11-18H2,1-6H3,(H2,39,41,42,43)/f/h41-42H

InChI_3D 1S/C37H49BrN9O2P/c1-24-7-10-31(35(25(24)2)50(5,6)48)41-36-30(38)22-39-37(43-36)42-32-19-29(26-21-40-47(23-26)28-8-9-28)33(20-34(32)49-4)46-13-11-27(12-14-46)45-17-15-44(3)16-18-45/h7,10,19-23,27-28H,8-9,11-18H2,1-6H3,(H2,39,41,42,43)

AuxInfo 1/1/N:32,33,34,35,36,37,1,20,21,2,22,23,24,25,28,29,26,27,3,4,5,6,7,10,11,9,31,30,8,17,13,14,12,15,16,18,19,50,38,39,45,46,40,44,43,42,41,47,48,49/E:(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s5d7s8;s1;d10;d4s8;s2;s3;s4d14;s11d13;d6;s17;;;s20;;;s22;s23;;;s26;s27;s20s21;s22s23;s10;s11;;;;;s6d19;d5;d18s19;s7s30s39;s12s24s25;s26s27s31;s28s29s34;s13s18;s14s19;;s15s35;s16s36s37d47;s17;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s45;s46;/rC:-1.7337,-2.7424,0;-.8677,-2.2424,0;3.461,-.0051,0;5.2018,.99,0;3.5037,-2.8417,0;0,1.0051,0;5.1213,-2.8521,0;4.3256,-.5076,0;4.3153,-2.2576,0;-1.7396,-3.7424,0;-.8706,-4.2476,0;5.1959,-.0152,0;.0014,-2.7476,0;3.4668,1.0001,0;4.3373,1.5027,0;.0043,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;4.6909,-5.3327,0;5.6597,-5.5806,0;8.4489,-.9191,0;7.5705,-2.4153,0;7.5821,-.4102,0;6.7037,-1.9064,0;10.0111,-3.7445,0;8.3772,-4.3275,0;10.3488,-4.6911,0;8.7149,-5.2741,0;5.3904,-4.6155,0;8.4387,-1.9191,0;-2.6078,-4.2386,0;-.8809,-5.9976,0;10.0385,-6.4024,0;3.48,3.0078,0;1.0147,-5.4968,0;2.3818,-5.1348,0;.8674,1.5126,0;3.8028,-3.7963,0;1.7348,0,0;4.8073,-3.8031,0;6.7051,-.9012,0;9.0269,-3.5673,0;9.7024,-5.4606,0;.8674,-2.2476,0;2.6023,1.5026,0;2.0198,-3.7677,0;4.3431,2.5027,0;1.5173,-4.6322,0;-.8653,-.5012,0;-2.166,-2.4911,0;-.8669,-1.7424,0;3.0269,-.2532,0;5.637,1.2361,0;3.0294,-2.6836,0;-.4337,1.2538,0;5.5978,-2.7004,0;4.4849,-5.7883,0;4.2779,-5.0509,0;6.1573,-5.5317,0;5.6216,-6.0791,0;8.9405,-1.0105,0;8.6238,-.4507,0;7.2467,-2.7963,0;7.8898,-2.8001,0;7.907,-.0302,0;7.265,-.0236,0;6.2116,-1.8179,0;6.5302,-2.3753,0;10.0133,-3.2445,0;10.5039,-3.6603,0;7.9423,-4.5744,0;8.0589,-3.9419,0;10.7829,-4.443,0;10.6693,-5.0749,0;8.7098,-5.7741,0;8.2218,-5.3569,0;5.8412,-4.3992,0;8.9319,-1.8364,0;-2.3597,-4.6727,0;-2.8559,-3.8045,0;-3.0419,-4.4867,0;-.3809,-6.0005,0;-1.3809,-5.9946,0;-.8838,-6.4975,0;10.5094,-6.2344,0;9.5676,-6.5705,0;10.2065,-6.8734,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;1.447,-5.748,0;.5825,-5.2455,0;.7635,-5.929,0;2.6331,-4.7025,0;2.1306,-5.567,0;2.8141,-5.386,0;1.3004,-2.4976,0;2.6037,2.0026,0;

Duplicates CHEMBL5199289_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199289_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199289_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199289_p0.sdf

Formula	C₃₇H₄₉BrN₉O₂P
MW	762.73
InChIKey	YOWWPLMOVMRMPU-HCXDKFGHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	105
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.62
logP	7.1011
PSA	113.49
MR	219.187
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.73209
PM7_Total_Energy_ev	-7867.64064
PM7_Electronic_Energy_ev	-97655.00655
PM7_Dipole_Debye	6.92107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.786
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	632
PM7_COSMO_Volue_cubic_ang	893.87
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	7.786
PM7_Energy_Gap_ev	7.317
PM7_Global_Hardness_ev	3.6585
PM7_Global_Softness_ev	0.2733360666940003
PM7_Chemical_Potential_ev	-4.1275
PM7_Electronigativity_ev	4.1275
PM7_Back_Donation_Energy_ev	-0.914625
PM7_Electrophilicity_ev	2.3283116372830395
OPENEYE_Name	5-bromo-~{N}2-[5-(1-cyclopropylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]-~{N}4-(2-dimethylphosphoryl-3,4-dimethyl-phenyl)pyrimidine-2,4-diamine
SMILES	c1cc(c(c(c1C)C)P(=O)(C)C)Nc2c(cnc(n2)Nc3cc(c(cc3OC)N4CCC(CC4)N5CCN(CC5)C)c6cnn(c6)C7CC7)Br
Canonical_SMILES	COc1cc(N2CCC(CC2)N2CCN(CC2)C)c(cc1Nc1ncc(c(n1)Nc1ccc(c(c1P(=O)(C)C)C)C)Br)c1cnn(c1)C1CC1
InChI	1/C37H49BrN9O2P/c1-24-7-10-31(35(25(24)2)50(5,6)48)41-36-30(38)22-39-37(43-36)42-32-19-29(26-21-40-47(23-26)28-8-9-28)33(20-34(32)49-4)46-13-11-27(12-14-46)45-17-15-44(3)16-18-45/h7,10,19-23,27-28H,8-9,11-18H2,1-6H3,(H2,39,41,42,43)/f/h41-42H
InChI_3D	1S/C37H49BrN9O2P/c1-24-7-10-31(35(25(24)2)50(5,6)48)41-36-30(38)22-39-37(43-36)42-32-19-29(26-21-40-47(23-26)28-8-9-28)33(20-34(32)49-4)46-13-11-27(12-14-46)45-17-15-44(3)16-18-45/h7,10,19-23,27-28H,8-9,11-18H2,1-6H3,(H2,39,41,42,43)
AuxInfo	1/1/N:32,33,34,35,36,37,1,20,21,2,22,23,24,25,28,29,26,27,3,4,5,6,7,10,11,9,31,30,8,17,13,14,12,15,16,18,19,50,38,39,45,46,40,44,43,42,41,47,48,49/E:(5,6)(8,9)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s5d7s8;s1;d10;d4s8;s2;s3;s4d14;s11d13;d6;s17;;;s20;;;s22;s23;;;s26;s27;s20s21;s22s23;s10;s11;;;;;s6d19;d5;d18s19;s7s30s39;s12s24s25;s26s27s31;s28s29s34;s13s18;s14s19;;s15s35;s16s36s37d47;s17;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s45;s46;/rC:-1.7337,-2.7424,0;-.8677,-2.2424,0;3.461,-.0051,0;5.2018,.99,0;3.5037,-2.8417,0;0,1.0051,0;5.1213,-2.8521,0;4.3256,-.5076,0;4.3153,-2.2576,0;-1.7396,-3.7424,0;-.8706,-4.2476,0;5.1959,-.0152,0;.0014,-2.7476,0;3.4668,1.0001,0;4.3373,1.5027,0;.0043,-3.7527,0;;.8674,-.4976,0;1.7348,1.0051,0;4.6909,-5.3327,0;5.6597,-5.5806,0;8.4489,-.9191,0;7.5705,-2.4153,0;7.5821,-.4102,0;6.7037,-1.9064,0;10.0111,-3.7445,0;8.3772,-4.3275,0;10.3488,-4.6911,0;8.7149,-5.2741,0;5.3904,-4.6155,0;8.4387,-1.9191,0;-2.6078,-4.2386,0;-.8809,-5.9976,0;10.0385,-6.4024,0;3.48,3.0078,0;1.0147,-5.4968,0;2.3818,-5.1348,0;.8674,1.5126,0;3.8028,-3.7963,0;1.7348,0,0;4.8073,-3.8031,0;6.7051,-.9012,0;9.0269,-3.5673,0;9.7024,-5.4606,0;.8674,-2.2476,0;2.6023,1.5026,0;2.0198,-3.7677,0;4.3431,2.5027,0;1.5173,-4.6322,0;-.8653,-.5012,0;-2.166,-2.4911,0;-.8669,-1.7424,0;3.0269,-.2532,0;5.637,1.2361,0;3.0294,-2.6836,0;-.4337,1.2538,0;5.5978,-2.7004,0;4.4849,-5.7883,0;4.2779,-5.0509,0;6.1573,-5.5317,0;5.6216,-6.0791,0;8.9405,-1.0105,0;8.6238,-.4507,0;7.2467,-2.7963,0;7.8898,-2.8001,0;7.907,-.0302,0;7.265,-.0236,0;6.2116,-1.8179,0;6.5302,-2.3753,0;10.0133,-3.2445,0;10.5039,-3.6603,0;7.9423,-4.5744,0;8.0589,-3.9419,0;10.7829,-4.443,0;10.6693,-5.0749,0;8.7098,-5.7741,0;8.2218,-5.3569,0;5.8412,-4.3992,0;8.9319,-1.8364,0;-2.3597,-4.6727,0;-2.8559,-3.8045,0;-3.0419,-4.4867,0;-.3809,-6.0005,0;-1.3809,-5.9946,0;-.8838,-6.4975,0;10.5094,-6.2344,0;9.5676,-6.5705,0;10.2065,-6.8734,0;3.2275,2.5762,0;3.7326,3.4393,0;3.0485,3.2603,0;1.447,-5.748,0;.5825,-5.2455,0;.7635,-5.929,0;2.6331,-4.7025,0;2.1306,-5.567,0;2.8141,-5.386,0;1.3004,-2.4976,0;2.6037,2.0026,0;
Duplicates	CHEMBL5199289_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199289_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199289_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199289_p0.sdf