CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102801 (2916)

Formula C₂₂H₁₇Cl₂N₄O₇P

MW 551.28

InChIKey XHHPUQMHNMMJCE-XSSNWMGCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.18

logP 3.3853

PSA 173.68

MR 134.809

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.3558

PM7_Total_Energy_ev -6454.57048

PM7_Electronic_Energy_ev -53674.73916

PM7_Dipole_Debye 5.47628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -1.41

PM7_COSMO_Area_square_ang 472.82

PM7_COSMO_Volue_cubic_ang 571.11

PM7_Electron_Affinity_ev 1.41

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 7.651

PM7_Global_Hardness_ev 3.8255

PM7_Global_Softness_ev 0.26140373807345446

PM7_Chemical_Potential_ev -5.2355

PM7_Electronigativity_ev 5.2355

PM7_Back_Donation_Energy_ev -0.956375

PM7_Electrophilicity_ev 3.5825983858319175

OPENEYE_Name 2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-phosphono-phenoxy]acetic acid

SMILES c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(c(c4)P(=O)(O)O)OCC(=O)O)Cl

Canonical_SMILES OC(=O)COc1ccc(cc1P(=O)(O)O)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl

InChI 1/C22H17Cl2N4O7P/c1-28-20-11(7-13(21(28)31)19-14(23)3-2-4-15(19)24)9-25-22(27-20)26-12-5-6-16(35-10-18(29)30)17(8-12)36(32,33)34/h2-9H,10H2,1H3,(H,29,30)(H,25,26,27)(H2,32,33,34)/f/h26,29,32-33H

InChI_3D 1S/C22H17Cl2N4O7P/c1-28-20-11(7-13(21(28)31)19-14(23)3-2-4-15(19)24)9-25-22(27-20)26-12-5-6-16(35-10-18(29)30)17(8-12)36(32,33)34/h2-9H,10H2,1H3,(H,29,30)(H,25,26,27)(H2,32,33,34)

AuxInfo 1/1/N:21,1,4,5,2,3,17,6,7,22,8,10,18,13,14,11,12,20,9,15,19,16,35,36,23,26,24,25,28,30,27,29,31,32,33,34/E:(3,4)(14,15)(23,24)(29,30)(32,33,34)/F:21,1,4,5,2,3,17,6,7,22,8,10,18,13,14,11,12,20,9,15,19,16,35,36,23,26,24,25,30,28,27,31,32,29,33,34/E:(3,4)(14,15)(23,24)(32,33)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOPClClHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d7;;s2d6;s3;s6d11;s4d9;d5s9;s8;;s8;s9d17;s18;;;s20;s7d16;d15s16;s15s19s21;s10s16;d19;d20;;s20;;;s11s22;s12d29s31s32;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s21;s21;s21;s22;s22;s26;s30;s31;s32;/rC:2.5963,2.5167,0;-6.0729,-.5046,0;-6.9418,-.0096,0;1.7272,3.0114,0;2.5996,1.5115,0;-5.2097,1.0005,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;-6.9447,.9956,0;-6.0787,1.5057,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-9.5399,.4804,0;-.8711,-1.5011,0;-8.6768,.9855,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-10.4088,.9754,0;-7.0816,2.5029,0;-9.534,-.5195,0;-5.0816,2.5086,0;-6.0844,3.5057,0;-7.8137,1.4905,0;-6.0816,2.5057,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-6.0715,-1.0046,0;-7.3738,-.2615,0;1.7256,3.5114,0;3.0341,1.2642,0;-4.7767,1.2505,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-8.9293,1.417,0;-8.4242,.5539,0;-4.3394,-1.0034,0;-9.9656,-.7721,0;-4.8328,2.9423,0;-6.5182,3.7545,0;

Duplicates CHEMBL102801

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102801.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102801.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102801.sdf

Formula	C₂₂H₁₇Cl₂N₄O₇P
MW	551.28
InChIKey	XHHPUQMHNMMJCE-XSSNWMGCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.18
logP	3.3853
PSA	173.68
MR	134.809
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.3558
PM7_Total_Energy_ev	-6454.57048
PM7_Electronic_Energy_ev	-53674.73916
PM7_Dipole_Debye	5.47628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-1.41
PM7_COSMO_Area_square_ang	472.82
PM7_COSMO_Volue_cubic_ang	571.11
PM7_Electron_Affinity_ev	1.41
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	7.651
PM7_Global_Hardness_ev	3.8255
PM7_Global_Softness_ev	0.26140373807345446
PM7_Chemical_Potential_ev	-5.2355
PM7_Electronigativity_ev	5.2355
PM7_Back_Donation_Energy_ev	-0.956375
PM7_Electrophilicity_ev	3.5825983858319175
OPENEYE_Name	2-[4-[[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-pyrido[2,3-d]pyrimidin-2-yl]amino]-2-phosphono-phenoxy]acetic acid
SMILES	c1cc(c(c(c1)Cl)c2cc3cnc(nc3n(c2=O)C)Nc4ccc(c(c4)P(=O)(O)O)OCC(=O)O)Cl
Canonical_SMILES	OC(=O)COc1ccc(cc1P(=O)(O)O)Nc1ncc2c(n1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
InChI	1/C22H17Cl2N4O7P/c1-28-20-11(7-13(21(28)31)19-14(23)3-2-4-15(19)24)9-25-22(27-20)26-12-5-6-16(35-10-18(29)30)17(8-12)36(32,33)34/h2-9H,10H2,1H3,(H,29,30)(H,25,26,27)(H2,32,33,34)/f/h26,29,32-33H
InChI_3D	1S/C22H17Cl2N4O7P/c1-28-20-11(7-13(21(28)31)19-14(23)3-2-4-15(19)24)9-25-22(27-20)26-12-5-6-16(35-10-18(29)30)17(8-12)36(32,33)34/h2-9H,10H2,1H3,(H,29,30)(H,25,26,27)(H2,32,33,34)
AuxInfo	1/1/N:21,1,4,5,2,3,17,6,7,22,8,10,18,13,14,11,12,20,9,15,19,16,35,36,23,26,24,25,28,30,27,29,31,32,33,34/E:(3,4)(14,15)(23,24)(29,30)(32,33,34)/F:21,1,4,5,2,3,17,6,7,22,8,10,18,13,14,11,12,20,9,15,19,16,35,36,23,26,24,25,30,28,27,31,32,29,33,34/E:(3,4)(14,15)(23,24)(32,33)/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOPClClHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;d7;;s2d6;s3;s6d11;s4d9;d5s9;s8;;s8;s9d17;s18;;;s20;s7d16;d15s16;s15s19s21;s10s16;d19;d20;;s20;;;s11s22;s12d29s31s32;s13;s14;s1;s2;s3;s4;s5;s6;s7;s17;s21;s21;s21;s22;s22;s26;s30;s31;s32;/rC:2.5963,2.5167,0;-6.0729,-.5046,0;-6.9418,-.0096,0;1.7272,3.0114,0;2.5996,1.5115,0;-5.2097,1.0005,0;-2.6069,1.5113,0;-1.739,1.0035,0;.8646,1.5059,0;-5.2068,-.0047,0;-6.9447,.9956,0;-6.0787,1.5057,0;.8614,2.5111,0;1.7337,1.001,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-9.5399,.4804,0;-.8711,-1.5011,0;-8.6768,.9855,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3401,-.5034,0;.866,-.5001,0;-10.4088,.9754,0;-7.0816,2.5029,0;-9.534,-.5195,0;-5.0816,2.5086,0;-6.0844,3.5057,0;-7.8137,1.4905,0;-6.0816,2.5057,0;-.0056,3.0096,0;1.7369,.001,0;3.0282,2.7687,0;-6.0715,-1.0046,0;-7.3738,-.2615,0;1.7256,3.5114,0;3.0341,1.2642,0;-4.7767,1.2505,0;-2.6069,2.0113,0;-.8749,2.0102,0;-1.3711,-1.501,0;-.8712,-2.0011,0;-.3711,-1.5012,0;-8.9293,1.417,0;-8.4242,.5539,0;-4.3394,-1.0034,0;-9.9656,-.7721,0;-4.8328,2.9423,0;-6.5182,3.7545,0;
Duplicates	CHEMBL102801
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102801.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102801.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102801.sdf