CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187267_p7 (2529164)

Formula C₂₅H₂₆ClN₆O₄

MW 509.97

InChIKey RVDALFWFYZMJSN-FOVOFVIHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.95

logP 2.2806

PSA 128.03

MR 137.784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.81028

PM7_Total_Energy_ev -5978.84029

PM7_Electronic_Energy_ev -54753.53974

PM7_Dipole_Debye 30.32078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.598

PM7_LUMO_Energy_ev -4.072

PM7_COSMO_Area_square_ang 488.02

PM7_COSMO_Volue_cubic_ang 581.8

PM7_Electron_Affinity_ev 4.072

PM7_Ionization_Energy_ev 10.598

PM7_Energy_Gap_ev 6.526

PM7_Global_Hardness_ev 3.263

PM7_Global_Softness_ev 0.30646644192460926

PM7_Chemical_Potential_ev -7.335

PM7_Electronigativity_ev 7.335

PM7_Back_Donation_Energy_ev -0.81575

PM7_Electrophilicity_ev 8.24428823168863

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

SMILES c1cc(nc(c1)OC)c2ccc(c(c2)Cl)c3cc4cnc(nc4n(c3=O)CC5OCC(CO5)[NH3+])NC

Canonical_SMILES CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)[NH3+])c(=O)c(c2)c1ccc(cc1Cl)c1cccc(n1)OC

InChI 1/C25H25ClN6O4/c1-28-25-29-10-15-8-18(24(33)32(23(15)31-25)11-22-35-12-16(27)13-36-22)17-7-6-14(9-19(17)26)20-4-3-5-21(30-20)34-2/h3-10,16,22H,11-13,27H2,1-2H3,(H,28,29,31)/p+1/fC25H26ClN6O4/h27-28H/q+1

InChI_3D 1S/C25H25ClN6O4/c1-28-25-29-10-15-8-18(24(33)32(23(15)31-25)11-22-35-12-16(27)13-36-22)17-7-6-14(9-19(17)26)20-4-3-5-21(30-20)34-2/h3-10,16,22H,11-13,27H2,1-2H3,(H,28,29,31)/p+1/t16-,22-

AuxInfo 1/1/N:23,24,1,4,5,2,3,16,6,7,25,19,20,8,10,21,9,17,11,12,14,22,13,18,15,36,30,31,26,27,28,29,32,35,33,34/E:(12,13)(35,36)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2d6;s3;d7;s6d9;s4s8;s10;d5;;s10;s9d16;s17;;;s19s20;;;;s22;s7d15;d12s14;d13s15;s13s18s25;s21;s15s23;d18;s19s22;s20s22;s14s24;s11;s1;s2;s3;s4;s5;s6;s7;s16;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s30;s31;s30;/rC:4.316,4.53,0;1.7272,3.0114,0;.8614,2.5111,0;3.4524,4.0259,0;5.1873,4.0391,0;2.5996,1.5115,0;-2.6069,1.5113,0;2.5963,2.5167,0;.8646,1.5059,0;-1.739,1.0035,0;1.7337,1.001,0;3.46,3.0208,0;-1.7377,-.0022,0;5.195,3.034,0;-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;6.9269,3.0523,0;-.8711,-1.5011,0;-3.4748,1.0035,0;4.3314,2.5197,0;-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;6.0662,2.5432,0;1.7369,.001,0;4.3122,5.03,0;1.7256,3.5114,0;.4279,2.7604,0;3.0178,4.2732,0;5.618,4.2931,0;3.0341,1.2642,0;-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;6.6724,3.4826,0;7.1815,2.6219,0;7.3573,3.3069,0;-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 CHEMBL5187267_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187267_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187267_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187267_p7.sdf

Formula	C₂₅H₂₆ClN₆O₄
MW	509.97
InChIKey	RVDALFWFYZMJSN-FOVOFVIHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.95
logP	2.2806
PSA	128.03
MR	137.784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.81028
PM7_Total_Energy_ev	-5978.84029
PM7_Electronic_Energy_ev	-54753.53974
PM7_Dipole_Debye	30.32078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.598
PM7_LUMO_Energy_ev	-4.072
PM7_COSMO_Area_square_ang	488.02
PM7_COSMO_Volue_cubic_ang	581.8
PM7_Electron_Affinity_ev	4.072
PM7_Ionization_Energy_ev	10.598
PM7_Energy_Gap_ev	6.526
PM7_Global_Hardness_ev	3.263
PM7_Global_Softness_ev	0.30646644192460926
PM7_Chemical_Potential_ev	-7.335
PM7_Electronigativity_ev	7.335
PM7_Back_Donation_Energy_ev	-0.81575
PM7_Electrophilicity_ev	8.24428823168863
OPENEYE_Name	[2-[[6-[2-chloro-4-(6-methoxy-2-pyridyl)phenyl]-2-(methylamino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]-1,3-dioxan-5-yl]ammonium
SMILES	c1cc(nc(c1)OC)c2ccc(c(c2)Cl)c3cc4cnc(nc4n(c3=O)CC5OCC(CO5)[NH3+])NC
Canonical_SMILES	CNc1ncc2c(n1)n(C[C@@H]1OC[C@H](CO1)[NH3+])c(=O)c(c2)c1ccc(cc1Cl)c1cccc(n1)OC
InChI	1/C25H25ClN6O4/c1-28-25-29-10-15-8-18(24(33)32(23(15)31-25)11-22-35-12-16(27)13-36-22)17-7-6-14(9-19(17)26)20-4-3-5-21(30-20)34-2/h3-10,16,22H,11-13,27H2,1-2H3,(H,28,29,31)/p+1/fC25H26ClN6O4/h27-28H/q+1
InChI_3D	1S/C25H25ClN6O4/c1-28-25-29-10-15-8-18(24(33)32(23(15)31-25)11-22-35-12-16(27)13-36-22)17-7-6-14(9-19(17)26)20-4-3-5-21(30-20)34-2/h3-10,16,22H,11-13,27H2,1-2H3,(H,28,29,31)/p+1/t16-,22-
AuxInfo	1/1/N:23,24,1,4,5,2,3,16,6,7,25,19,20,8,10,21,9,17,11,12,14,22,13,18,15,36,30,31,26,27,28,29,32,35,33,34/E:(12,13)(35,36)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2d6;s3;d7;s6d9;s4s8;s10;d5;;s10;s9d16;s17;;;s19s20;;;;s22;s7d15;d12s14;d13s15;s13s18s25;s21;s15s23;d18;s19s22;s20s22;s14s24;s11;s1;s2;s3;s4;s5;s6;s7;s16;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s30;s31;s30;/rC:4.316,4.53,0;1.7272,3.0114,0;.8614,2.5111,0;3.4524,4.0259,0;5.1873,4.0391,0;2.5996,1.5115,0;-2.6069,1.5113,0;2.5963,2.5167,0;.8646,1.5059,0;-1.739,1.0035,0;1.7337,1.001,0;3.46,3.0208,0;-1.7377,-.0022,0;5.195,3.034,0;-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;6.9269,3.0523,0;-.8711,-1.5011,0;-3.4748,1.0035,0;4.3314,2.5197,0;-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;6.0662,2.5432,0;1.7369,.001,0;4.3122,5.03,0;1.7256,3.5114,0;.4279,2.7604,0;3.0178,4.2732,0;5.618,4.2931,0;3.0341,1.2642,0;-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;6.6724,3.4826,0;7.1815,2.6219,0;7.3573,3.3069,0;-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	CHEMBL5187267_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187267_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187267_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187267_p7.sdf