CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185835_p0 (2527640)

Formula C₂₉H₃₇ClFN₆O₂P

MW 587.08

InChIKey IWVSKFZVAMESTL-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.58

logP 6.474

PSA 92.43

MR 169.469

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.49418

PM7_Total_Energy_ev -6677.09609

PM7_Electronic_Energy_ev -66020.69584

PM7_Dipole_Debye 7.47887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.502

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 561.45

PM7_COSMO_Volue_cubic_ang 679.41

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 7.502

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -3.929

PM7_Electronigativity_ev 3.929

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 2.1602352364959416

OPENEYE_Name 5-chloro-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[5-fluoro-2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc(c(cc3OC)N4CCC5(CC4)CCN(CC5)C)F)Cl)P(=O)(C)C

Canonical_SMILES COc1cc(N2CCC3(CC2)CCN(CC3)C)c(cc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)F

InChI 1/C29H37ClFN6O2P/c1-36-13-9-29(10-14-36)11-15-37(16-12-29)24-18-25(39-2)23(17-21(24)31)34-28-32-19-20(30)27(35-28)33-22-7-5-6-8-26(22)40(3,4)38/h5-8,17-19H,9-16H2,1-4H3,(H2,32,33,34,35)/f/h33-34H

InChI_3D 1S/C29H37ClFN6O2P/c1-36-13-9-29(10-14-36)11-15-37(16-12-29)24-18-25(39-2)23(17-21(24)31)34-28-32-19-20(30)27(35-28)33-22-7-5-6-8-26(22)40(3,4)38/h5-8,17-19H,9-16H2,1-4H3,(H2,32,33,34,35)

AuxInfo 1/1/N:26,27,28,29,1,2,3,4,19,20,17,18,23,24,21,22,6,5,7,14,12,9,10,8,11,13,15,16,25,40,38,30,34,35,31,33,32,36,37,39/E:(3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3;s6;s5d10;d6s8;d4s9;d7;s14;;;;;;s17;s18;s19;s20;s17s18s19s20;;;;;s7d16;d15s16;s8s21s22;s23s24s26;s9s15;s10s16;;s11s27;s12;s13s28s29d36;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;/rC:6.3699,-5.8565,0;5.8723,-6.7239,0;5.8725,-4.9889,0;4.8671,-6.7238,0;1.504,.8651,0;2.5011,-.8745,0;6.0047,-1.743,0;1,-.0046,0;4.8673,-4.9888,0;3.0051,-.0048,0;2.504,.8606,0;1.496,-.8788,0;4.3595,-5.8563,0;5.4995,-2.6119,0;4.4995,-2.6061,0;4.505,-.8711,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;-5.0306,.0046,0;2.5068,2.5927,0;2.6094,-6.8561,0;1.6095,-5.856,0;5.51,-.8683,0;3.9998,-1.74,0;;-4.0306,.006,0;3.9969,-3.4706,0;4.0051,-.0049,0;2.6096,-4.8561,0;3.0054,1.7258,0;.9946,-1.744,0;2.6095,-5.8561,0;5.9957,-3.4802,0;6.8699,-5.8565,0;6.1229,-7.1566,0;6.1231,-4.5563,0;4.6183,-7.1576,0;1.2553,1.2989,0;2.7517,-1.3072,0;6.5047,-1.746,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-5.0299,-.4954,0;-5.0313,.5046,0;-5.5306,.0039,0;2.0734,2.3434,0;2.9402,2.842,0;2.2575,3.0261,0;3.1094,-6.8561,0;2.1094,-6.856,0;2.6093,-7.3561,0;1.6094,-6.356,0;1.6095,-5.356,0;1.1095,-5.8559,0;3.4969,-3.4691,0;4.2552,.428,0;

Duplicates CHEMBL5185835_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p0.sdf

Formula	C₂₉H₃₇ClFN₆O₂P
MW	587.08
InChIKey	IWVSKFZVAMESTL-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.58
logP	6.474
PSA	92.43
MR	169.469
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.49418
PM7_Total_Energy_ev	-6677.09609
PM7_Electronic_Energy_ev	-66020.69584
PM7_Dipole_Debye	7.47887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.502
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	561.45
PM7_COSMO_Volue_cubic_ang	679.41
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	7.502
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-3.929
PM7_Electronigativity_ev	3.929
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	2.1602352364959416
OPENEYE_Name	5-chloro-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[5-fluoro-2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc(c(cc3OC)N4CCC5(CC4)CCN(CC5)C)F)Cl)P(=O)(C)C
Canonical_SMILES	COc1cc(N2CCC3(CC2)CCN(CC3)C)c(cc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)F
InChI	1/C29H37ClFN6O2P/c1-36-13-9-29(10-14-36)11-15-37(16-12-29)24-18-25(39-2)23(17-21(24)31)34-28-32-19-20(30)27(35-28)33-22-7-5-6-8-26(22)40(3,4)38/h5-8,17-19H,9-16H2,1-4H3,(H2,32,33,34,35)/f/h33-34H
InChI_3D	1S/C29H37ClFN6O2P/c1-36-13-9-29(10-14-36)11-15-37(16-12-29)24-18-25(39-2)23(17-21(24)31)34-28-32-19-20(30)27(35-28)33-22-7-5-6-8-26(22)40(3,4)38/h5-8,17-19H,9-16H2,1-4H3,(H2,32,33,34,35)
AuxInfo	1/1/N:26,27,28,29,1,2,3,4,19,20,17,18,23,24,21,22,6,5,7,14,12,9,10,8,11,13,15,16,25,40,38,30,34,35,31,33,32,36,37,39/E:(3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d3;s6;s5d10;d6s8;d4s9;d7;s14;;;;;;s17;s18;s19;s20;s17s18s19s20;;;;;s7d16;d15s16;s8s21s22;s23s24s26;s9s15;s10s16;;s11s27;s12;s13s28s29d36;s14;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;/rC:6.3699,-5.8565,0;5.8723,-6.7239,0;5.8725,-4.9889,0;4.8671,-6.7238,0;1.504,.8651,0;2.5011,-.8745,0;6.0047,-1.743,0;1,-.0046,0;4.8673,-4.9888,0;3.0051,-.0048,0;2.504,.8606,0;1.496,-.8788,0;4.3595,-5.8563,0;5.4995,-2.6119,0;4.4995,-2.6061,0;4.505,-.8711,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-.5075,-.8672,0;-.4999,.8724,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;-5.0306,.0046,0;2.5068,2.5927,0;2.6094,-6.8561,0;1.6095,-5.856,0;5.51,-.8683,0;3.9998,-1.74,0;;-4.0306,.006,0;3.9969,-3.4706,0;4.0051,-.0049,0;2.6096,-4.8561,0;3.0054,1.7258,0;.9946,-1.744,0;2.6095,-5.8561,0;5.9957,-3.4802,0;6.8699,-5.8565,0;6.1229,-7.1566,0;6.1231,-4.5563,0;4.6183,-7.1576,0;1.2553,1.2989,0;2.7517,-1.3072,0;6.5047,-1.746,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-5.0299,-.4954,0;-5.0313,.5046,0;-5.5306,.0039,0;2.0734,2.3434,0;2.9402,2.842,0;2.2575,3.0261,0;3.1094,-6.8561,0;2.1094,-6.856,0;2.6093,-7.3561,0;1.6094,-6.356,0;1.6095,-5.356,0;1.1095,-5.8559,0;3.4969,-3.4691,0;4.2552,.428,0;
Duplicates	CHEMBL5185835_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p0.sdf