CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188379_p7 (2530356)

Formula C₁₉H₁₈ClN₄O₃

MW 385.83

InChIKey BKWXXSCGFKKITJ-IMNNLECFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.7771

PSA 85.62

MR 107.272

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.27051

PM7_Total_Energy_ev -4465.68482

PM7_Electronic_Energy_ev -35212.99034

PM7_Dipole_Debye 7.87492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.651

PM7_LUMO_Energy_ev -6.14

PM7_COSMO_Area_square_ang 374.42

PM7_COSMO_Volue_cubic_ang 433.21

PM7_Electron_Affinity_ev 6.14

PM7_Ionization_Energy_ev 11.651

PM7_Energy_Gap_ev 5.511

PM7_Global_Hardness_ev 2.7555

PM7_Global_Softness_ev 0.3629105425512611

PM7_Chemical_Potential_ev -8.8955

PM7_Electronigativity_ev 8.8955

PM7_Back_Donation_Energy_ev -0.688875

PM7_Electrophilicity_ev 14.358541144982762

OPENEYE_Name 3-chloro-4-[(7~{R})-4-(2-ethylphenoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-7-yl]pyrrole-2,5-dione

SMILES c1ccc(c(c1)CC)Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl

Canonical_SMILES CCc1ccccc1Oc1ncnc2c1CC[NH+](C2)C1=C(Cl)C(=O)NC1=O

InChI 1/C19H17ClN4O3/c1-2-11-5-3-4-6-14(11)27-19-12-7-8-24(9-13(12)21-10-22-19)16-15(20)17(25)23-18(16)26/h3-6,10H,2,7-9H2,1H3,(H,23,25,26)/p+1/fC19H18ClN4O3/h23-24H/q+1

InChI_3D 1S/C19H17ClN4O3/c1-2-11-5-3-4-6-14(11)27-19-12-7-8-24(9-13(12)21-10-22-19)16-15(20)17(25)23-18(16)26/h3-6,10H,2,7-9H2,1H3,(H,23,25,26)/p+1

AuxInfo 1/1/N:18,19,1,2,3,4,15,17,16,5,7,6,9,8,12,11,14,13,10,27,20,21,22,23,25,24,26/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNN+OOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d6;s6;;d11;s11;s12;s6;s9;s15;;s7s18;d5s9;s5d10;s13s14;s11s16s17;d13;d14;s8s10;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s23;/rC:-1.74,-3.0022,0;-1.7426,-2.0021,0;-.8756,-3.505,0;-.8719,-1.4998,0;0,1.0057,0;1.7371,0,0;-.0049,-3.0026,0;.0014,-1.9975,0;1.7358,1.0057,0;.8679,-.4978,0;4.0722,2.6523,0;5.0345,2.9296,0;3.5141,3.4821,0;5.0706,3.9305,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;1.7239,-4.0083,0;.8595,-3.5055,0;.8679,1.5135,0;;4.1263,4.2733,0;3.4735,1.0079,0;2.5147,3.5153,0;5.8998,4.4895,0;.8676,-1.4978,0;5.8225,2.3139,0;-2.1731,-3.252,0;-2.1759,-1.7526,0;-.8764,-4.005,0;-.8732,-.9998,0;-.4337,1.2544,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;1.9753,-3.5761,0;1.4725,-4.4405,0;2.1561,-4.2597,0;1.1109,-3.0733,0;.6081,-3.9377,0;3.9872,4.7535,0;3.966,.9214,0;

Duplicates CHEMBL5188379_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p7.sdf

Formula	C₁₉H₁₈ClN₄O₃
MW	385.83
InChIKey	BKWXXSCGFKKITJ-IMNNLECFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.7771
PSA	85.62
MR	107.272
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.27051
PM7_Total_Energy_ev	-4465.68482
PM7_Electronic_Energy_ev	-35212.99034
PM7_Dipole_Debye	7.87492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.651
PM7_LUMO_Energy_ev	-6.14
PM7_COSMO_Area_square_ang	374.42
PM7_COSMO_Volue_cubic_ang	433.21
PM7_Electron_Affinity_ev	6.14
PM7_Ionization_Energy_ev	11.651
PM7_Energy_Gap_ev	5.511
PM7_Global_Hardness_ev	2.7555
PM7_Global_Softness_ev	0.3629105425512611
PM7_Chemical_Potential_ev	-8.8955
PM7_Electronigativity_ev	8.8955
PM7_Back_Donation_Energy_ev	-0.688875
PM7_Electrophilicity_ev	14.358541144982762
OPENEYE_Name	3-chloro-4-[(7~{R})-4-(2-ethylphenoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium-7-yl]pyrrole-2,5-dione
SMILES	c1ccc(c(c1)CC)Oc2c3c(ncn2)C[NH+](CC3)C4=C(C(=O)NC4=O)Cl
Canonical_SMILES	CCc1ccccc1Oc1ncnc2c1CC[NH+](C2)C1=C(Cl)C(=O)NC1=O
InChI	1/C19H17ClN4O3/c1-2-11-5-3-4-6-14(11)27-19-12-7-8-24(9-13(12)21-10-22-19)16-15(20)17(25)23-18(16)26/h3-6,10H,2,7-9H2,1H3,(H,23,25,26)/p+1/fC19H18ClN4O3/h23-24H/q+1
InChI_3D	1S/C19H17ClN4O3/c1-2-11-5-3-4-6-14(11)27-19-12-7-8-24(9-13(12)21-10-22-19)16-15(20)17(25)23-18(16)26/h3-6,10H,2,7-9H2,1H3,(H,23,25,26)/p+1
AuxInfo	1/1/N:18,19,1,2,3,4,15,17,16,5,7,6,9,8,12,11,14,13,10,27,20,21,22,23,25,24,26/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNN+OOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d6;s6;;d11;s11;s12;s6;s9;s15;;s7s18;d5s9;s5d10;s13s14;s11s16s17;d13;d14;s8s10;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s23;/rC:-1.74,-3.0022,0;-1.7426,-2.0021,0;-.8756,-3.505,0;-.8719,-1.4998,0;0,1.0057,0;1.7371,0,0;-.0049,-3.0026,0;.0014,-1.9975,0;1.7358,1.0057,0;.8679,-.4978,0;4.0722,2.6523,0;5.0345,2.9296,0;3.5141,3.4821,0;5.0706,3.9305,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;1.7239,-4.0083,0;.8595,-3.5055,0;.8679,1.5135,0;;4.1263,4.2733,0;3.4735,1.0079,0;2.5147,3.5153,0;5.8998,4.4895,0;.8676,-1.4978,0;5.8225,2.3139,0;-2.1731,-3.252,0;-2.1759,-1.7526,0;-.8764,-4.005,0;-.8732,-.9998,0;-.4337,1.2544,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;1.9753,-3.5761,0;1.4725,-4.4405,0;2.1561,-4.2597,0;1.1109,-3.0733,0;.6081,-3.9377,0;3.9872,4.7535,0;3.966,.9214,0;
Duplicates	CHEMBL5188379_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188379_p7.sdf