CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189093_s0 (2531127)

Formula C₂₅H₂₅Cl₂N₅O

MW 482.41

InChIKey VZTUMDUYTOPWBW-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 5.3626

PSA 71.01

MR 138.413

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.39168

PM7_Total_Energy_ev -5168.52127

PM7_Electronic_Energy_ev -46582.91423

PM7_Dipole_Debye 1.77685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 457.57

PM7_COSMO_Volue_cubic_ang 551.62

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -4.702

PM7_Electronigativity_ev 4.702

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 2.8446737004632014

OPENEYE_Name (2~{S})-2-(2,4-dichlorophenyl)-1-[(2~{S})-7-methyl-6-pyrimidin-2-yl-spiro[3,4-dihydro-1~{H}-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one

SMILES c1cc(cc(c1C(C(=O)N2CCC3(C2)CCc4cc(c(nc4N3)C)c5ncccn5)C)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)[C@@H](C(=O)N1CC[C@]2(C1)CCc1c(N2)nc(c(c1)c1ncccn1)C)C

InChI 1/C25H25Cl2N5O/c1-15(19-5-4-18(26)13-21(19)27)24(33)32-11-8-25(14-32)7-6-17-12-20(16(2)30-22(17)31-25)23-28-9-3-10-29-23/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3,(H,30,31)/f/h31H

InChI_3D 1S/C25H25Cl2N5O/c1-15(19-5-4-18(26)13-21(19)27)24(33)32-11-8-25(14-32)7-6-17-12-20(16(2)30-22(17)31-25)23-28-9-3-10-29-23/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3,(H,30,31)/t15-,25-/m0/s1

AuxInfo 1/1/N:24,23,3,2,1,17,18,19,6,7,20,4,5,21,25,13,9,11,10,8,12,14,15,16,22,32,33,26,27,28,29,30,31/E:(9,10)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;d4;s4;s1;s2d5;s5d10;s8;d9;s8;;s9;s17;;s19;;s18s19s21;s13;;s10s16s24;s6d15;d7s15;d13s14;s14s22;s16s20s21;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s29;/rC:9.861,5.8554,0;10.4511,6.6628,0;;3.4668,1.0001,0;11.8549,5.6429,0;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3343,1.4976,0;10.2699,4.9371,0;11.446,6.5612,0;11.2689,4.8262,0;2.6052,2.5026,0;4.3372,2.4976,0;1.7348,1.0051,0;8.6471,2.717,0;5.1989,.9951,0;6.0664,1.4926,0;6.1766,3.4868,0;7.1554,3.6919,0;6.9816,2.0832,0;6.0692,2.4926,0;1.7406,3.0051,0;10.0445,2.9342,0;9.2372,3.5243,0;.8674,1.5126,0;1.7348,0,0;3.4726,3.0001,0;5.2047,2.9951,0;7.6529,2.8244,0;9.0512,1.8023,0;12.0325,7.3711,0;11.6757,3.9127,0;9.3638,5.9084,0;10.2477,7.1195,0;-.4327,-.2506,0;3.4654,.5001,0;12.3523,5.5921,0;-.4337,1.2538,0;.8674,-.9976,0;4.8764,.613,0;5.5192,.6111,0;6.236,1.0222,0;6.559,1.578,0;6.1258,3.9842,0;5.6766,3.4882,0;7.6128,3.8939,0;7.0023,4.1679,0;6.7304,1.6509,0;7.3853,1.7881,0;1.4893,2.5728,0;1.9918,3.4374,0;1.3083,3.2563,0;10.3396,3.3379,0;9.7495,2.5305,0;10.4482,2.6391,0;8.8336,3.8194,0;5.2061,3.4951,0;

Duplicates CHEMBL5189093_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189093_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189093_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189093_s0.sdf

Formula	C₂₅H₂₅Cl₂N₅O
MW	482.41
InChIKey	VZTUMDUYTOPWBW-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	5.3626
PSA	71.01
MR	138.413
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.39168
PM7_Total_Energy_ev	-5168.52127
PM7_Electronic_Energy_ev	-46582.91423
PM7_Dipole_Debye	1.77685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	457.57
PM7_COSMO_Volue_cubic_ang	551.62
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-4.702
PM7_Electronigativity_ev	4.702
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	2.8446737004632014
OPENEYE_Name	(2~{S})-2-(2,4-dichlorophenyl)-1-[(2~{S})-7-methyl-6-pyrimidin-2-yl-spiro[3,4-dihydro-1~{H}-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
SMILES	c1cc(cc(c1C(C(=O)N2CCC3(C2)CCc4cc(c(nc4N3)C)c5ncccn5)C)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)[C@@H](C(=O)N1CC[C@]2(C1)CCc1c(N2)nc(c(c1)c1ncccn1)C)C
InChI	1/C25H25Cl2N5O/c1-15(19-5-4-18(26)13-21(19)27)24(33)32-11-8-25(14-32)7-6-17-12-20(16(2)30-22(17)31-25)23-28-9-3-10-29-23/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3,(H,30,31)/f/h31H
InChI_3D	1S/C25H25Cl2N5O/c1-15(19-5-4-18(26)13-21(19)27)24(33)32-11-8-25(14-32)7-6-17-12-20(16(2)30-22(17)31-25)23-28-9-3-10-29-23/h3-5,9-10,12-13,15H,6-8,11,14H2,1-2H3,(H,30,31)/t15-,25-/m0/s1
AuxInfo	1/1/N:24,23,3,2,1,17,18,19,6,7,20,4,5,21,25,13,9,11,10,8,12,14,15,16,22,32,33,26,27,28,29,30,31/E:(9,10)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3;d4;s4;s1;s2d5;s5d10;s8;d9;s8;;s9;s17;;s19;;s18s19s21;s13;;s10s16s24;s6d15;d7s15;d13s14;s14s22;s16s20s21;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s24;s24;s25;s29;/rC:9.861,5.8554,0;10.4511,6.6628,0;;3.4668,1.0001,0;11.8549,5.6429,0;0,1.0051,0;.8674,-.4976,0;2.6023,1.5026,0;4.3343,1.4976,0;10.2699,4.9371,0;11.446,6.5612,0;11.2689,4.8262,0;2.6052,2.5026,0;4.3372,2.4976,0;1.7348,1.0051,0;8.6471,2.717,0;5.1989,.9951,0;6.0664,1.4926,0;6.1766,3.4868,0;7.1554,3.6919,0;6.9816,2.0832,0;6.0692,2.4926,0;1.7406,3.0051,0;10.0445,2.9342,0;9.2372,3.5243,0;.8674,1.5126,0;1.7348,0,0;3.4726,3.0001,0;5.2047,2.9951,0;7.6529,2.8244,0;9.0512,1.8023,0;12.0325,7.3711,0;11.6757,3.9127,0;9.3638,5.9084,0;10.2477,7.1195,0;-.4327,-.2506,0;3.4654,.5001,0;12.3523,5.5921,0;-.4337,1.2538,0;.8674,-.9976,0;4.8764,.613,0;5.5192,.6111,0;6.236,1.0222,0;6.559,1.578,0;6.1258,3.9842,0;5.6766,3.4882,0;7.6128,3.8939,0;7.0023,4.1679,0;6.7304,1.6509,0;7.3853,1.7881,0;1.4893,2.5728,0;1.9918,3.4374,0;1.3083,3.2563,0;10.3396,3.3379,0;9.7495,2.5305,0;10.4482,2.6391,0;8.8336,3.8194,0;5.2061,3.4951,0;
Duplicates	CHEMBL5189093_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189093_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189093_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189093_s0.sdf