CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195049_p7 (2537713)

Formula C₂₁H₂₄ClN₆O₃

MW 443.91

InChIKey BYHKBUXGHWYGAE-DGENFKFENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 1.5665

PSA 102.51

MR 126.473

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.57754

PM7_Total_Energy_ev -5167.83608

PM7_Electronic_Energy_ev -43616.4926

PM7_Dipole_Debye 20.48811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.002

PM7_LUMO_Energy_ev -4.352

PM7_COSMO_Area_square_ang 441.66

PM7_COSMO_Volue_cubic_ang 494.24

PM7_Electron_Affinity_ev 4.352

PM7_Ionization_Energy_ev 11.002

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -7.677

PM7_Electronigativity_ev 7.677

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 8.862605864661655

OPENEYE_Name ~{N}-(4-chlorophenyl)-2-[(1,3-dimethyl-2,4-dioxo-7-pyrrolidin-1-yl-pyrido[2,3-d]pyrimidin-8-ium-5-yl)amino]acetamide

SMILES c1cc(ccc1NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N4CCCC4)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)CNc1cc([nH+]c2c1c(=O)n(C)c(=O)n2C)N1CCCC1

InChI 1/C21H23ClN6O3/c1-26-19-18(20(30)27(2)21(26)31)15(11-16(25-19)28-9-3-4-10-28)23-12-17(29)24-14-7-5-13(22)6-8-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,25)(H,24,29)/p+1/fC21H24ClN6O3/h23-25H/q+1

InChI_3D 1S/C21H23ClN6O3/c1-26-19-18(20(30)27(2)21(26)31)15(11-16(25-19)28-9-3-4-10-28)23-12-17(29)24-14-7-5-13(22)6-8-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,25)(H,24,29)/p+1

AuxInfo 1/1/N:19,20,15,16,3,4,1,2,17,18,5,21,9,7,8,10,14,6,11,12,13,31,27,26,22,23,25,24,30,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;s6;;;;s15;s15;s16;;;s14;d10s11;s11s13s19;s10s17s18;s12s13s20;s7s14;s8s21;d12;d13;d14;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;s22;/rC:-3.4608,3.011,0;-2.5933,4.5135,0;-4.3313,3.5136,0;-3.4638,5.0161,0;0,1.0057,0;1.7358,1.0057,0;-2.5962,3.5135,0;.8679,1.5135,0;-4.3373,4.5187,0;;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-2.4517,-.8387,0;-1.951,-1.706,0;-1.7806,-.0974,0;-.9708,-1.5003,0;2.6036,-2.2489,0;4.3394,1.5081,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-5.2033,5.0187,0;-3.4601,2.511,0;-2.1599,4.7629,0;-4.7636,3.2623,0;-3.4624,5.5161,0;-.4337,1.2544,0;-2.8565,-1.1321,0;-2.7856,-.4665,0;-1.7973,-2.1818,0;-2.408,-1.909,0;-2.1849,.1968,0;-1.5311,.336,0;-.4708,-1.5008,0;-.9195,-1.9976,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;

Duplicates CHEMBL5195049_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195049_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195049_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195049_p7.sdf

Formula	C₂₁H₂₄ClN₆O₃
MW	443.91
InChIKey	BYHKBUXGHWYGAE-DGENFKFENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	1.5665
PSA	102.51
MR	126.473
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.57754
PM7_Total_Energy_ev	-5167.83608
PM7_Electronic_Energy_ev	-43616.4926
PM7_Dipole_Debye	20.48811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.002
PM7_LUMO_Energy_ev	-4.352
PM7_COSMO_Area_square_ang	441.66
PM7_COSMO_Volue_cubic_ang	494.24
PM7_Electron_Affinity_ev	4.352
PM7_Ionization_Energy_ev	11.002
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-7.677
PM7_Electronigativity_ev	7.677
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	8.862605864661655
OPENEYE_Name	~{N}-(4-chlorophenyl)-2-[(1,3-dimethyl-2,4-dioxo-7-pyrrolidin-1-yl-pyrido[2,3-d]pyrimidin-8-ium-5-yl)amino]acetamide
SMILES	c1cc(ccc1NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N4CCCC4)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)CNc1cc([nH+]c2c1c(=O)n(C)c(=O)n2C)N1CCCC1
InChI	1/C21H23ClN6O3/c1-26-19-18(20(30)27(2)21(26)31)15(11-16(25-19)28-9-3-4-10-28)23-12-17(29)24-14-7-5-13(22)6-8-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,25)(H,24,29)/p+1/fC21H24ClN6O3/h23-25H/q+1
InChI_3D	1S/C21H23ClN6O3/c1-26-19-18(20(30)27(2)21(26)31)15(11-16(25-19)28-9-3-4-10-28)23-12-17(29)24-14-7-5-13(22)6-8-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,23,25)(H,24,29)/p+1
AuxInfo	1/1/N:19,20,15,16,3,4,1,2,17,18,5,21,9,7,8,10,14,6,11,12,13,31,27,26,22,23,25,24,30,28,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;s6;;;;s15;s15;s16;;;s14;d10s11;s11s13s19;s10s17s18;s12s13s20;s7s14;s8s21;d12;d13;d14;s9;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;s22;/rC:-3.4608,3.011,0;-2.5933,4.5135,0;-4.3313,3.5136,0;-3.4638,5.0161,0;0,1.0057,0;1.7358,1.0057,0;-2.5962,3.5135,0;.8679,1.5135,0;-4.3373,4.5187,0;;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-2.4517,-.8387,0;-1.951,-1.706,0;-1.7806,-.0974,0;-.9708,-1.5003,0;2.6036,-2.2489,0;4.3394,1.5081,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-5.2033,5.0187,0;-3.4601,2.511,0;-2.1599,4.7629,0;-4.7636,3.2623,0;-3.4624,5.5161,0;-.4337,1.2544,0;-2.8565,-1.1321,0;-2.7856,-.4665,0;-1.7973,-2.1818,0;-2.408,-1.909,0;-2.1849,.1968,0;-1.5311,.336,0;-.4708,-1.5008,0;-.9195,-1.9976,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;
Duplicates	CHEMBL5195049_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195049_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195049_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195049_p7.sdf