CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190230_m2_p0 (2532411)

Formula C₂₅H₃₂ClN₇O₂

MW 498.03

InChIKey XXRGZDXOOCOHFK-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.0765

PSA 93.7

MR 149.794

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.39863

PM7_Total_Energy_ev -5663.39883

PM7_Electronic_Energy_ev -55645.65976

PM7_Dipole_Debye 1.56022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 479.7

PM7_COSMO_Volue_cubic_ang 592.57

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 2.7973143583227444

OPENEYE_Name (5~{S})-4-[(1~{S},5~{R})-8-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one

SMILES c1cc(ccc1C(C(=O)N2C3CCC2CN(C3)c4c5c(ncn4)NC(=O)CN5C)CNC(C)C)Cl

Canonical_SMILES CC(NC[C@@H](C(=O)N1[C@@H]2CC[C@H]1CN(C2)c1ncnc2c1N(C)CC(=O)N2)c1ccc(cc1)Cl)C

InChI 1/C25H32ClN7O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)33-18-8-9-19(33)12-32(11-18)24-22-23(28-14-29-24)30-21(34)13-31(22)3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34)/f/h30H

InChI_3D 1S/C25H32ClN7O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)33-18-8-9-19(33)12-32(11-18)24-22-23(28-14-29-24)30-21(34)13-31(22)3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34)/t18-,19+,20-/m1/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,14,15,23,16,17,13,5,25,6,8,18,19,24,11,7,9,10,12,35,32,26,27,28,29,30,31,33,34/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;s11;;s14;;;s14s16;s15s17;;;;;s6s12s23;s20s21;d5s9;s5d10;s9s11;s7s13s22;s10s16s17;s12s18s19;s23s25;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s32;/rC:3.2974,1.4586,0;1.7688,.6378,0;2.8219,2.3442,0;1.2933,1.5234,0;3.4735,1.0079,0;2.7685,.6099,0;1.7371,0,0;1.8174,2.3811,0;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;2.7154,-1.405,0;;3.1023,-4.7037,0;2.0967,-4.6999,0;3.4702,-2.7478,0;1.7326,-2.75,0;3.4715,-3.7534,0;1.7339,-3.7556,0;6.7351,.3381,0;5.6822,-1.3624,0;.8676,-1.4978,0;4.4774,-.4588,0;3.5964,-.9319,0;6.2086,-.5122,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6036,-2.2489,0;2.6614,-3.1541,0;5.3584,.0143,0;-.8675,1.5032,0;1.8651,-.8785,0;1.3443,3.2621,0;3.7971,1.4425,0;1.5062,.2123,0;3.0863,2.7685,0;.7935,1.5373,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;3.587,-4.8265,0;3.0395,-5.1997,0;2.1565,-5.1964,0;1.6114,-4.8204,0;3.6406,-2.2777,0;3.9627,-2.834,0;1.2403,-2.837,0;1.5619,-2.2801,0;3.963,-3.8452,0;1.2424,-3.8471,0;7.1602,.0748,0;6.31,.6013,0;6.9983,.7632,0;5.2571,-1.0991,0;6.1073,-1.6256,0;5.419,-1.7875,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;4.2409,-.0183,0;4.7139,-.8993,0;3.8329,-1.3724,0;6.6337,-.7754,0;.8679,2.0135,0;5.3738,.5141,0;

Duplicates CHEMBL5190230_m2_p0;CHEMBL5222106_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p0.sdf

Formula	C₂₅H₃₂ClN₇O₂
MW	498.03
InChIKey	XXRGZDXOOCOHFK-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.0765
PSA	93.7
MR	149.794
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.39863
PM7_Total_Energy_ev	-5663.39883
PM7_Electronic_Energy_ev	-55645.65976
PM7_Dipole_Debye	1.56022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	479.7
PM7_COSMO_Volue_cubic_ang	592.57
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	2.7973143583227444
OPENEYE_Name	(5~{S})-4-[(1~{S},5~{R})-8-[(2~{S})-2-(4-chlorophenyl)-3-(isopropylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one
SMILES	c1cc(ccc1C(C(=O)N2C3CCC2CN(C3)c4c5c(ncn4)NC(=O)CN5C)CNC(C)C)Cl
Canonical_SMILES	CC(NC[C@@H](C(=O)N1[C@@H]2CC[C@H]1CN(C2)c1ncnc2c1N(C)CC(=O)N2)c1ccc(cc1)Cl)C
InChI	1/C25H32ClN7O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)33-18-8-9-19(33)12-32(11-18)24-22-23(28-14-29-24)30-21(34)13-31(22)3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34)/f/h30H
InChI_3D	1S/C25H32ClN7O2/c1-15(2)27-10-20(16-4-6-17(26)7-5-16)25(35)33-18-8-9-19(33)12-32(11-18)24-22-23(28-14-29-24)30-21(34)13-31(22)3/h4-7,14-15,18-20,27H,8-13H2,1-3H3,(H,28,29,30,34)/t18-,19+,20-/m1/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,14,15,23,16,17,13,5,25,6,8,18,19,24,11,7,9,10,12,35,32,26,27,28,29,30,31,33,34/E:(1,2)(4,5)(6,7)(8,9)(11,12)(18,19)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d7;s7;;;s11;;s14;;;s14s16;s15s17;;;;;s6s12s23;s20s21;d5s9;s5d10;s9s11;s7s13s22;s10s16s17;s12s18s19;s23s25;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s28;s32;/rC:3.2974,1.4586,0;1.7688,.6378,0;2.8219,2.3442,0;1.2933,1.5234,0;3.4735,1.0079,0;2.7685,.6099,0;1.7371,0,0;1.8174,2.3811,0;1.7358,1.0057,0;2.6038,-.4989,0;0,1.0057,0;2.7154,-1.405,0;;3.1023,-4.7037,0;2.0967,-4.6999,0;3.4702,-2.7478,0;1.7326,-2.75,0;3.4715,-3.7534,0;1.7339,-3.7556,0;6.7351,.3381,0;5.6822,-1.3624,0;.8676,-1.4978,0;4.4774,-.4588,0;3.5964,-.9319,0;6.2086,-.5122,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;2.6036,-2.2489,0;2.6614,-3.1541,0;5.3584,.0143,0;-.8675,1.5032,0;1.8651,-.8785,0;1.3443,3.2621,0;3.7971,1.4425,0;1.5062,.2123,0;3.0863,2.7685,0;.7935,1.5373,0;3.9064,1.258,0;-.1701,-.4702,0;-.4925,.0864,0;3.587,-4.8265,0;3.0395,-5.1997,0;2.1565,-5.1964,0;1.6114,-4.8204,0;3.6406,-2.2777,0;3.9627,-2.834,0;1.2403,-2.837,0;1.5619,-2.2801,0;3.963,-3.8452,0;1.2424,-3.8471,0;7.1602,.0748,0;6.31,.6013,0;6.9983,.7632,0;5.2571,-1.0991,0;6.1073,-1.6256,0;5.419,-1.7875,0;1.3676,-1.498,0;.3676,-1.4976,0;.8674,-1.9978,0;4.2409,-.0183,0;4.7139,-.8993,0;3.8329,-1.3724,0;6.6337,-.7754,0;.8679,2.0135,0;5.3738,.5141,0;
Duplicates	CHEMBL5190230_m2_p0;CHEMBL5222106_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190230_m2_p0.sdf