CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185835_p7 (2527641)

Formula C₂₉H₃₈ClFN₆O₂P

MW 588.09

InChIKey IWVSKFZVAMESTL-DLGHHTKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.58

logP 6.6882

PSA 93.63

MR 170.432

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.67739

PM7_Total_Energy_ev -6684.25207

PM7_Electronic_Energy_ev -66512.71728

PM7_Dipole_Debye 45.07691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.445

PM7_LUMO_Energy_ev -3.892

PM7_COSMO_Area_square_ang 564.08

PM7_COSMO_Volue_cubic_ang 689.33

PM7_Electron_Affinity_ev 3.892

PM7_Ionization_Energy_ev 9.445

PM7_Energy_Gap_ev 5.553

PM7_Global_Hardness_ev 2.7765

PM7_Global_Softness_ev 0.3601656762110571

PM7_Chemical_Potential_ev -6.6685

PM7_Electronigativity_ev 6.6685

PM7_Back_Donation_Energy_ev -0.694125

PM7_Electrophilicity_ev 8.008084323788943

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

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc(c(cc3OC)N4CCC5(CC4)CC[NH+](CC5)C)F)Cl)P(=O)(C)C

Canonical_SMILES COc1cc(N2CCC3(CC2)CC[NH+](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)/p+1/fC29H38ClFN6O2P/h33-34,36H/q+1

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)/p+1

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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-2.2577,-2.5839,0;-1.7527,-3.4471,0;-3.2578,-2.5838,0;-2.2529,-4.319,0;-1.5012,.8699,0;-2.5039,-.8666,0;-6.7602,-1.7217,0;-1,-.0014,0;-3.7579,-3.4558,0;-3.0051,.0048,0;-2.5013,.8686,0;-1.4988,-.8741,0;-3.258,-4.3278,0;-6.2578,-2.5922,0;-5.2578,-2.5896,0;-5.2577,-.8545,0;1.5181,-.87,0;1.5181,.8756,0;2.5231,-.87,0;2.5231,.8716,0;.5079,-.87,0;.5079,.8756,0;3.5231,-.8732,0;3.5307,.8664,0;2.0231,.0024,0;5.3655,-1.1376,0;-3.9999,1.7369,0;-4.9961,-5.3483,0;-3.2612,-6.3434,0;-6.2627,-.8486,0;-4.7553,-1.725,0;;4.0306,-.006,0;-4.7579,-3.4557,0;-4.7551,.01,0;-4.6262,-6.7133,0;-2.9999,1.7354,0;-1.0001,-1.7409,0;-4.1287,-5.8458,0;-6.7567,-3.4589,0;-2.009,-2.1502,0;-1.2528,-3.4449,0;-3.5084,-2.1512,0;-2.0004,-4.7506,0;-1.2512,1.3029,0;-2.7558,-1.2984,0;-7.2602,-1.7231,0;1.9878,-1.0414,0;1.4311,-1.3624,0;1.4312,1.368,0;1.9879,1.0468,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;.5955,-1.3623,0;.0386,-1.0425,0;.0383,1.0472,0;.5951,1.3679,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;5.6888,-.7562,0;5.0422,-1.519,0;5.7469,-1.4609,0;-4.0007,1.2369,0;-3.9991,2.2369,0;-4.4999,1.7377,0;-4.7474,-4.9146,0;-5.2449,-5.782,0;-5.4298,-5.0995,0;-3.51,-6.7771,0;-3.0125,-5.9096,0;-2.8275,-6.5921,0;-5.0079,-3.8886,0;-5.0038,.4438,0;4.4149,.3138,0;

Duplicates CHEMBL5185835_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p7.sdf

Formula	C₂₉H₃₈ClFN₆O₂P
MW	588.09
InChIKey	IWVSKFZVAMESTL-DLGHHTKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.58
logP	6.6882
PSA	93.63
MR	170.432
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.67739
PM7_Total_Energy_ev	-6684.25207
PM7_Electronic_Energy_ev	-66512.71728
PM7_Dipole_Debye	45.07691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.445
PM7_LUMO_Energy_ev	-3.892
PM7_COSMO_Area_square_ang	564.08
PM7_COSMO_Volue_cubic_ang	689.33
PM7_Electron_Affinity_ev	3.892
PM7_Ionization_Energy_ev	9.445
PM7_Energy_Gap_ev	5.553
PM7_Global_Hardness_ev	2.7765
PM7_Global_Softness_ev	0.3601656762110571
PM7_Chemical_Potential_ev	-6.6685
PM7_Electronigativity_ev	6.6685
PM7_Back_Donation_Energy_ev	-0.694125
PM7_Electrophilicity_ev	8.008084323788943
OPENEYE_Name	5-chloro-~{N}4-(2-dimethylphosphorylphenyl)-~{N}2-[5-fluoro-2-methoxy-4-(9-methyl-3-aza-9-azoniaspiro[5.5]undecan-3-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3cc(c(cc3OC)N4CCC5(CC4)CC[NH+](CC5)C)F)Cl)P(=O)(C)C
Canonical_SMILES	COc1cc(N2CCC3(CC2)CC[NH+](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)/p+1/fC29H38ClFN6O2P/h33-34,36H/q+1
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)/p+1
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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFPClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-2.2577,-2.5839,0;-1.7527,-3.4471,0;-3.2578,-2.5838,0;-2.2529,-4.319,0;-1.5012,.8699,0;-2.5039,-.8666,0;-6.7602,-1.7217,0;-1,-.0014,0;-3.7579,-3.4558,0;-3.0051,.0048,0;-2.5013,.8686,0;-1.4988,-.8741,0;-3.258,-4.3278,0;-6.2578,-2.5922,0;-5.2578,-2.5896,0;-5.2577,-.8545,0;1.5181,-.87,0;1.5181,.8756,0;2.5231,-.87,0;2.5231,.8716,0;.5079,-.87,0;.5079,.8756,0;3.5231,-.8732,0;3.5307,.8664,0;2.0231,.0024,0;5.3655,-1.1376,0;-3.9999,1.7369,0;-4.9961,-5.3483,0;-3.2612,-6.3434,0;-6.2627,-.8486,0;-4.7553,-1.725,0;;4.0306,-.006,0;-4.7579,-3.4557,0;-4.7551,.01,0;-4.6262,-6.7133,0;-2.9999,1.7354,0;-1.0001,-1.7409,0;-4.1287,-5.8458,0;-6.7567,-3.4589,0;-2.009,-2.1502,0;-1.2528,-3.4449,0;-3.5084,-2.1512,0;-2.0004,-4.7506,0;-1.2512,1.3029,0;-2.7558,-1.2984,0;-7.2602,-1.7231,0;1.9878,-1.0414,0;1.4311,-1.3624,0;1.4312,1.368,0;1.9879,1.0468,0;2.6084,-1.3627,0;2.0527,-1.0395,0;2.0534,1.0429,0;2.6114,1.3637,0;.5955,-1.3623,0;.0386,-1.0425,0;.0383,1.0472,0;.5951,1.3679,0;3.9921,-1.0466,0;3.4343,-1.3652,0;3.4461,1.3592,0;4.0012,1.0356,0;5.6888,-.7562,0;5.0422,-1.519,0;5.7469,-1.4609,0;-4.0007,1.2369,0;-3.9991,2.2369,0;-4.4999,1.7377,0;-4.7474,-4.9146,0;-5.2449,-5.782,0;-5.4298,-5.0995,0;-3.51,-6.7771,0;-3.0125,-5.9096,0;-2.8275,-6.5921,0;-5.0079,-3.8886,0;-5.0038,.4438,0;4.4149,.3138,0;
Duplicates	CHEMBL5185835_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185835_p7.sdf