CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189779_p7 (2531901)

Formula C₁₉H₂₂ClN₆O₃

MW 417.87

InChIKey CYTSYIWMRZIGJP-LZCPPUPKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

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 1.44

logP 0.9673

PSA 102.51

MR 116.038

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.48363

PM7_Total_Energy_ev -4894.97164

PM7_Electronic_Energy_ev -39708.99127

PM7_Dipole_Debye 19.42413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.245

PM7_LUMO_Energy_ev -4.445

PM7_COSMO_Area_square_ang 418.44

PM7_COSMO_Volue_cubic_ang 466.26

PM7_Electron_Affinity_ev 4.445

PM7_Ionization_Energy_ev 11.245

PM7_Energy_Gap_ev 6.8

PM7_Global_Hardness_ev 3.4

PM7_Global_Softness_ev 0.29411764705882354

PM7_Chemical_Potential_ev -7.845

PM7_Electronigativity_ev 7.845

PM7_Back_Donation_Energy_ev -0.85

PM7_Electrophilicity_ev 9.050591911764705

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

SMILES c1cc(cc(c1)Cl)NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N(C)C

Canonical_SMILES O=C(Nc1cccc(c1)Cl)CNc1cc([nH+]c2c1c(=O)n(C)c(=O)n2C)N(C)C

InChI 1/C19H21ClN6O3/c1-24(2)14-9-13(16-17(23-14)25(3)19(29)26(4)18(16)28)21-10-15(27)22-12-7-5-6-11(20)8-12/h5-9H,10H2,1-4H3,(H,21,23)(H,22,27)/p+1/fC19H22ClN6O3/h21-23H/q+1

InChI_3D 1S/C19H21ClN6O3/c1-24(2)14-9-13(16-17(23-14)25(3)19(29)26(4)18(16)28)21-10-15(27)22-12-7-5-6-11(20)8-12/h5-9H,10H2,1-4H3,(H,21,23)(H,22,27)/p+1

AuxInfo 1/1/N:17,18,15,16,1,3,2,4,5,19,9,7,8,11,14,6,10,12,13,29,24,23,20,25,21,22,28,26,27/E:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCN+NNNNNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;d6;s5;s6;;;;;;;s14;s10d11;s10s13s15;s12s13s16;s7s14;s8s19;s11s17s18;d12;d13;d14;s9;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;s20;/rC:-4.3312,3.511,0;-3.463,3.0147,0;-4.3327,4.5162,0;-2.5977,4.5187,0;0,1.0057,0;1.7358,1.0057,0;-2.5962,3.5135,0;.8679,1.5135,0;-3.4659,5.0251,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;2.6036,-2.2489,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7302,3.0135,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-3.4673,6.0251,0;-4.7635,3.2597,0;-3.4623,2.5147,0;-4.7668,4.7643,0;-2.1643,4.7681,0;-.4337,1.2544,0;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;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.2469,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;

Duplicates CHEMBL5189779_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p7.sdf

Formula	C₁₉H₂₂ClN₆O₃
MW	417.87
InChIKey	CYTSYIWMRZIGJP-LZCPPUPKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
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	1.44
logP	0.9673
PSA	102.51
MR	116.038
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.48363
PM7_Total_Energy_ev	-4894.97164
PM7_Electronic_Energy_ev	-39708.99127
PM7_Dipole_Debye	19.42413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.245
PM7_LUMO_Energy_ev	-4.445
PM7_COSMO_Area_square_ang	418.44
PM7_COSMO_Volue_cubic_ang	466.26
PM7_Electron_Affinity_ev	4.445
PM7_Ionization_Energy_ev	11.245
PM7_Energy_Gap_ev	6.8
PM7_Global_Hardness_ev	3.4
PM7_Global_Softness_ev	0.29411764705882354
PM7_Chemical_Potential_ev	-7.845
PM7_Electronigativity_ev	7.845
PM7_Back_Donation_Energy_ev	-0.85
PM7_Electrophilicity_ev	9.050591911764705
OPENEYE_Name	~{N}-(3-chlorophenyl)-2-[[7-(dimethylamino)-1,3-dimethyl-2,4-dioxo-pyrido[2,3-d]pyrimidin-8-ium-5-yl]amino]acetamide
SMILES	c1cc(cc(c1)Cl)NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N(C)C
Canonical_SMILES	O=C(Nc1cccc(c1)Cl)CNc1cc([nH+]c2c1c(=O)n(C)c(=O)n2C)N(C)C
InChI	1/C19H21ClN6O3/c1-24(2)14-9-13(16-17(23-14)25(3)19(29)26(4)18(16)28)21-10-15(27)22-12-7-5-6-11(20)8-12/h5-9H,10H2,1-4H3,(H,21,23)(H,22,27)/p+1/fC19H22ClN6O3/h21-23H/q+1
InChI_3D	1S/C19H21ClN6O3/c1-24(2)14-9-13(16-17(23-14)25(3)19(29)26(4)18(16)28)21-10-15(27)22-12-7-5-6-11(20)8-12/h5-9H,10H2,1-4H3,(H,21,23)(H,22,27)/p+1
AuxInfo	1/1/N:17,18,15,16,1,3,2,4,5,19,9,7,8,11,14,6,10,12,13,29,24,23,20,25,21,22,28,26,27/E:(1,2)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCN+NNNNNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5s6;d3s4;d6;s5;s6;;;;;;;s14;s10d11;s10s13s15;s12s13s16;s7s14;s8s19;s11s17s18;d12;d13;d14;s9;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s23;s24;s20;/rC:-4.3312,3.511,0;-3.463,3.0147,0;-4.3327,4.5162,0;-2.5977,4.5187,0;0,1.0057,0;1.7358,1.0057,0;-2.5962,3.5135,0;.8679,1.5135,0;-3.4659,5.0251,0;1.7371,0,0;;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;2.6036,-2.2489,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;.0019,3.0135,0;.8679,-.4978,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7302,3.0135,0;.8679,2.5135,0;-.8653,-.5012,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-3.4673,6.0251,0;-4.7635,3.2597,0;-3.4623,2.5147,0;-4.7668,4.7643,0;-2.1643,4.7681,0;-.4337,1.2544,0;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;-.3639,-1.5005,0;-1.3639,-1.5019,0;-.8632,-2.0012,0;-1.9814,-.4358,0;-1.4827,.4309,0;-2.1654,.2469,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;
Duplicates	CHEMBL5189779_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189779_p7.sdf