CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194407 (2537018)

Formula C₂₄H₂₄Cl₂N₈O₂

MW 527.41

InChIKey LGICVDGDWJJCIH-PDBGNUNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.61

logP 4.1023

PSA 122.27

MR 143.08

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.96237

PM7_Total_Energy_ev -5883.55422

PM7_Electronic_Energy_ev -56721.59661

PM7_Dipole_Debye 4.59925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 455.2

PM7_COSMO_Volue_cubic_ang 586.54

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.483133674237671

OPENEYE_Name 3-[2-[[(3~{S})-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide

SMILES c1cc(c(cc1c2nc3c(n2c4ccnc(n4)NC5CCN(C5)C(=O)C6CC6)CN(C3)C(=O)N)Cl)Cl

Canonical_SMILES NC(=O)N1Cc2c(C1)nc(n2c1ccnc(n1)N[C@H]1CCN(C1)C(=O)C1CC1)c1ccc(c(c1)Cl)Cl

InChI 1/C24H24Cl2N8O2/c25-16-4-3-14(9-17(16)26)21-30-18-11-33(23(27)36)12-19(18)34(21)20-5-7-28-24(31-20)29-15-6-8-32(10-15)22(35)13-1-2-13/h3-5,7,9,13,15H,1-2,6,8,10-12H2,(H2,27,36)(H,28,29,31)/f/h29H,27H2

InChI_3D 1S/C24H24Cl2N8O2/c25-16-4-3-14(9-17(16)26)21-30-18-11-33(23(27)36)12-19(18)34(21)20-5-7-28-24(31-20)29-15-6-8-32(10-15)22(35)13-1-2-13/h3-5,7,9,13,15H,1-2,6,8,10-12H2,(H2,27,36)(H,28,29,31)/t15-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,20,5,21,4,22,16,17,23,6,24,7,8,9,10,11,12,14,15,13,35,36,31,25,32,26,27,29,30,28,33,34/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s2;s4d7;;d9;s3;s6;;;;s9;s10;;s18;;s20;;s14s18s19;s20s22;s5d13;s9d12;d11s13;s10s11s12;s14s21s22;s15s16s17;s15;s13s24;d14;d15;s7;s8;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s31;s31;s32;/rC:4.7581,1.6536,0;5.7581,1.6529,0;1.5578,3.3093,0;4.752,-.0815,0;1.8708,4.2644,0;4.2525,.7908,0;6.2576,.7806,0;5.7571,-.0911,0;.9526,.3046,0;.9572,1.3047,0;2.2271,2.5663,0;2.5025,.7996,0;3.5193,3.7241,0;7.6305,5.8118,0;-1.5841,.8163,0;;.0075,1.618,0;9.008,5.1367,0;8.7305,4.176,0;5.157,6.5836,0;6.1364,6.7852,0;5.9609,5.1749,0;8.0351,4.8973,0;5.0484,5.588,0;2.8531,4.4765,0;1.9073,-.011,0;3.2063,2.769,0;1.9156,1.616,0;6.6362,5.9186,0;-.5841,.8117,0;-2.0881,-.0474,0;4.4986,3.9266,0;8.2201,6.6194,0;-2.0801,1.6846,0;7.2576,.7799,0;6.254,-.9589,0;4.5097,2.0875,0;6.0091,2.0854,0;1.0686,3.2059,0;4.4991,-.5129,0;1.5361,4.6358,0;.2012,-.4577,0;-.4342,-.248,0;-.4244,1.87,0;.2129,2.0738,0;9.5051,5.0833,0;8.9744,5.6356,0;8.4361,3.7719,0;9.1795,3.9561,0;4.657,6.586,0;5.1075,7.0812,0;5.984,7.2614,0;6.5936,6.9874,0;6.3639,4.879,0;5.7084,4.7433,0;7.6201,4.6184,0;4.5599,5.6942,0;-1.8401,-.4815,0;-2.5881,-.0451,0;4.8311,3.5532,0;

Duplicates CHEMBL5194407

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194407.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194407.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194407.sdf

Formula	C₂₄H₂₄Cl₂N₈O₂
MW	527.41
InChIKey	LGICVDGDWJJCIH-PDBGNUNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.61
logP	4.1023
PSA	122.27
MR	143.08
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.96237
PM7_Total_Energy_ev	-5883.55422
PM7_Electronic_Energy_ev	-56721.59661
PM7_Dipole_Debye	4.59925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	455.2
PM7_COSMO_Volue_cubic_ang	586.54
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.483133674237671
OPENEYE_Name	3-[2-[[(3~{S})-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
SMILES	c1cc(c(cc1c2nc3c(n2c4ccnc(n4)NC5CCN(C5)C(=O)C6CC6)CN(C3)C(=O)N)Cl)Cl
Canonical_SMILES	NC(=O)N1Cc2c(C1)nc(n2c1ccnc(n1)N[C@H]1CCN(C1)C(=O)C1CC1)c1ccc(c(c1)Cl)Cl
InChI	1/C24H24Cl2N8O2/c25-16-4-3-14(9-17(16)26)21-30-18-11-33(23(27)36)12-19(18)34(21)20-5-7-28-24(31-20)29-15-6-8-32(10-15)22(35)13-1-2-13/h3-5,7,9,13,15H,1-2,6,8,10-12H2,(H2,27,36)(H,28,29,31)/f/h29H,27H2
InChI_3D	1S/C24H24Cl2N8O2/c25-16-4-3-14(9-17(16)26)21-30-18-11-33(23(27)36)12-19(18)34(21)20-5-7-28-24(31-20)29-15-6-8-32(10-15)22(35)13-1-2-13/h3-5,7,9,13,15H,1-2,6,8,10-12H2,(H2,27,36)(H,28,29,31)/t15-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,20,5,21,4,22,16,17,23,6,24,7,8,9,10,11,12,14,15,13,35,36,31,25,32,26,27,29,30,28,33,34/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1d4;s2;s4d7;;d9;s3;s6;;;;s9;s10;;s18;;s20;;s14s18s19;s20s22;s5d13;s9d12;d11s13;s10s11s12;s14s21s22;s15s16s17;s15;s13s24;d14;d15;s7;s8;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s31;s31;s32;/rC:4.7581,1.6536,0;5.7581,1.6529,0;1.5578,3.3093,0;4.752,-.0815,0;1.8708,4.2644,0;4.2525,.7908,0;6.2576,.7806,0;5.7571,-.0911,0;.9526,.3046,0;.9572,1.3047,0;2.2271,2.5663,0;2.5025,.7996,0;3.5193,3.7241,0;7.6305,5.8118,0;-1.5841,.8163,0;;.0075,1.618,0;9.008,5.1367,0;8.7305,4.176,0;5.157,6.5836,0;6.1364,6.7852,0;5.9609,5.1749,0;8.0351,4.8973,0;5.0484,5.588,0;2.8531,4.4765,0;1.9073,-.011,0;3.2063,2.769,0;1.9156,1.616,0;6.6362,5.9186,0;-.5841,.8117,0;-2.0881,-.0474,0;4.4986,3.9266,0;8.2201,6.6194,0;-2.0801,1.6846,0;7.2576,.7799,0;6.254,-.9589,0;4.5097,2.0875,0;6.0091,2.0854,0;1.0686,3.2059,0;4.4991,-.5129,0;1.5361,4.6358,0;.2012,-.4577,0;-.4342,-.248,0;-.4244,1.87,0;.2129,2.0738,0;9.5051,5.0833,0;8.9744,5.6356,0;8.4361,3.7719,0;9.1795,3.9561,0;4.657,6.586,0;5.1075,7.0812,0;5.984,7.2614,0;6.5936,6.9874,0;6.3639,4.879,0;5.7084,4.7433,0;7.6201,4.6184,0;4.5599,5.6942,0;-1.8401,-.4815,0;-2.5881,-.0451,0;4.8311,3.5532,0;
Duplicates	CHEMBL5194407
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194407.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194407.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194407.sdf