CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189489_p7 (2531574)

Formula C₂₄H₂₃Cl₂N₆O₃

MW 514.39

InChIKey VQTNVISLBLAEJQ-BQFKJWKQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.34

logP 2.9254

PSA 118.8

MR 136.302

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.62761

PM7_Total_Energy_ev -5787.27736

PM7_Electronic_Energy_ev -52387.45849

PM7_Dipole_Debye 29.06299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.964

PM7_LUMO_Energy_ev -4.051

PM7_COSMO_Area_square_ang 475.16

PM7_COSMO_Volue_cubic_ang 573.11

PM7_Electron_Affinity_ev 4.051

PM7_Ionization_Energy_ev 10.964

PM7_Energy_Gap_ev 6.913

PM7_Global_Hardness_ev 3.4565

PM7_Global_Softness_ev 0.28930999566035004

PM7_Chemical_Potential_ev -7.5075

PM7_Electronigativity_ev 7.5075

PM7_Back_Donation_Energy_ev -0.864125

PM7_Electrophilicity_ev 8.153125452046869

OPENEYE_Name [2-[[6-[2-chloro-4-(3-chloro-2-pyridyl)phenyl]-2-(methylamino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]-1,3-dioxan-5-yl]ammonium

SMILES c1cc(c(nc1)c2ccc(c(c2)Cl)c3cc4cnc(nc4n(c3=O)CC5OCC(CO5)[NH3+])NC)Cl

Canonical_SMILES CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)[NH3+])c(=O)c(c2)c1ccc(cc1Cl)c1ncccc1Cl

InChI 1/C24H22Cl2N6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-19(16)26)21-18(25)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/p+1/fC24H23Cl2N6O3/h27-28H/q+1

InChI_3D 1S/C24H22Cl2N6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-19(16)26)21-18(25)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/p+1/t15-,20-

AuxInfo 1/1/N:23,1,4,2,3,6,16,5,7,24,19,20,8,10,21,9,17,11,12,22,13,14,18,15,34,35,29,30,25,26,27,28,31,32,33/E:(11,12)(34,35)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2d5;s3;d7;s4;s5d9;s8d11;s10;;s10;s9d16;s17;;;s19s20;;;s22;d6s13;s7d15;d14s15;s14s18s24;s21;s15s23;d18;s19s22;s20s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s29;s29;s30;s29;/rC:5.2096,4.0008,0;2.5997,1.5012,0;1.7338,1.001,0;4.3427,4.4993,0;1.7361,3.0062,0;5.2084,2.9956,0;-2.6069,1.5113,0;2.6053,2.5012,0;.8646,1.5059,0;-1.739,1.0035,0;3.4746,4.0028,0;.8614,2.5111,0;3.4734,2.9976,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-2.4993,-3.8505,0;-1.1661,-4.961,0;-2.152,-4.7937,0;-.8713,-3.2511,0;-4.3387,-1.5034,0;-.8711,-1.5011,0;4.3403,2.4889,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-2.1422,-6.5437,0;-4.3401,-.5034,0;.866,-.5001,0;-1.8607,-3.0746,0;-.524,-4.1943,0;2.6099,4.5051,0;-.0033,3.0134,0;5.6425,4.2509,0;3.0321,1.25,0;1.7332,.501,0;4.3432,4.9993,0;1.7389,3.5061,0;5.6418,2.7464,0;-2.6069,2.0113,0;-.8749,2.0102,0;-2.9309,-4.103,0;-2.8236,-3.4699,0;-.7324,-5.2097,0;-1.3349,-5.4316,0;-2.644,-4.8828,0;-.3791,-3.1634,0;-3.8387,-1.5027,0;-4.8387,-1.5041,0;-4.338,-2.0034,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.6422,-6.5409,0;-2.6422,-6.5465,0;-4.7735,-.254,0;-2.1394,-7.0437,0;

Duplicates CHEMBL5189489_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189489_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189489_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189489_p7.sdf

Formula	C₂₄H₂₃Cl₂N₆O₃
MW	514.39
InChIKey	VQTNVISLBLAEJQ-BQFKJWKQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.34
logP	2.9254
PSA	118.8
MR	136.302
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.62761
PM7_Total_Energy_ev	-5787.27736
PM7_Electronic_Energy_ev	-52387.45849
PM7_Dipole_Debye	29.06299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.964
PM7_LUMO_Energy_ev	-4.051
PM7_COSMO_Area_square_ang	475.16
PM7_COSMO_Volue_cubic_ang	573.11
PM7_Electron_Affinity_ev	4.051
PM7_Ionization_Energy_ev	10.964
PM7_Energy_Gap_ev	6.913
PM7_Global_Hardness_ev	3.4565
PM7_Global_Softness_ev	0.28930999566035004
PM7_Chemical_Potential_ev	-7.5075
PM7_Electronigativity_ev	7.5075
PM7_Back_Donation_Energy_ev	-0.864125
PM7_Electrophilicity_ev	8.153125452046869
OPENEYE_Name	[2-[[6-[2-chloro-4-(3-chloro-2-pyridyl)phenyl]-2-(methylamino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]-1,3-dioxan-5-yl]ammonium
SMILES	c1cc(c(nc1)c2ccc(c(c2)Cl)c3cc4cnc(nc4n(c3=O)CC5OCC(CO5)[NH3+])NC)Cl
Canonical_SMILES	CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)[NH3+])c(=O)c(c2)c1ccc(cc1Cl)c1ncccc1Cl
InChI	1/C24H22Cl2N6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-19(16)26)21-18(25)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/p+1/fC24H23Cl2N6O3/h27-28H/q+1
InChI_3D	1S/C24H22Cl2N6O3/c1-28-24-30-9-14-7-17(16-5-4-13(8-19(16)26)21-18(25)3-2-6-29-21)23(33)32(22(14)31-24)10-20-34-11-15(27)12-35-20/h2-9,15,20H,10-12,27H2,1H3,(H,28,30,31)/p+1/t15-,20-
AuxInfo	1/1/N:23,1,4,2,3,6,16,5,7,24,19,20,8,10,21,9,17,11,12,22,13,14,18,15,34,35,29,30,25,26,27,28,31,32,33/E:(11,12)(34,35)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;s2d5;s3;d7;s4;s5d9;s8d11;s10;;s10;s9d16;s17;;;s19s20;;;s22;d6s13;s7d15;d14s15;s14s18s24;s21;s15s23;d18;s19s22;s20s22;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s29;s29;s30;s29;/rC:5.2096,4.0008,0;2.5997,1.5012,0;1.7338,1.001,0;4.3427,4.4993,0;1.7361,3.0062,0;5.2084,2.9956,0;-2.6069,1.5113,0;2.6053,2.5012,0;.8646,1.5059,0;-1.739,1.0035,0;3.4746,4.0028,0;.8614,2.5111,0;3.4734,2.9976,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.8736,1.5102,0;-.0013,1.0057,0;;-2.4993,-3.8505,0;-1.1661,-4.961,0;-2.152,-4.7937,0;-.8713,-3.2511,0;-4.3387,-1.5034,0;-.8711,-1.5011,0;4.3403,2.4889,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-2.1422,-6.5437,0;-4.3401,-.5034,0;.866,-.5001,0;-1.8607,-3.0746,0;-.524,-4.1943,0;2.6099,4.5051,0;-.0033,3.0134,0;5.6425,4.2509,0;3.0321,1.25,0;1.7332,.501,0;4.3432,4.9993,0;1.7389,3.5061,0;5.6418,2.7464,0;-2.6069,2.0113,0;-.8749,2.0102,0;-2.9309,-4.103,0;-2.8236,-3.4699,0;-.7324,-5.2097,0;-1.3349,-5.4316,0;-2.644,-4.8828,0;-.3791,-3.1634,0;-3.8387,-1.5027,0;-4.8387,-1.5041,0;-4.338,-2.0034,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.6422,-6.5409,0;-2.6422,-6.5465,0;-4.7735,-.254,0;-2.1394,-7.0437,0;
Duplicates	CHEMBL5189489_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189489_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189489_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189489_p7.sdf