CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189156_p7 (2531210)

Formula C₂₄H₂₅F₂N₈

MW 463.52

InChIKey KAHORYBVMDGSEL-ODCLMQQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 4.5257

PSA 95.47

MR 135.668

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.06497

PM7_Total_Energy_ev -5697.41989

PM7_Electronic_Energy_ev -52370.60589

PM7_Dipole_Debye 12.57147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.174

PM7_LUMO_Energy_ev -4.535

PM7_COSMO_Area_square_ang 419.98

PM7_COSMO_Volue_cubic_ang 534.94

PM7_Electron_Affinity_ev 4.535

PM7_Ionization_Energy_ev 11.174

PM7_Energy_Gap_ev 6.639

PM7_Global_Hardness_ev 3.3195

PM7_Global_Softness_ev 0.3012501882813677

PM7_Chemical_Potential_ev -7.8545

PM7_Electronigativity_ev 7.8545

PM7_Back_Donation_Energy_ev -0.829875

PM7_Electrophilicity_ev 9.292539576743485

OPENEYE_Name 5-fluoro-~{N}2-[2-fluoro-5-(piperazin-4-ium-1-ylmethyl)phenyl]-~{N}4-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

SMILES c1cc2c(c(c1)C)nncc2Nc3c(cnc(n3)Nc4cc(ccc4F)CN5CC[NH2+]CC5)F

Canonical_SMILES Fc1ccc(cc1Nc1ncc(c(n1)Nc1cnnc2c1cccc2C)F)CN1CC[NH2+]CC1

InChI 1/C24H24F2N8/c1-15-3-2-4-17-21(13-29-33-22(15)17)30-23-19(26)12-28-24(32-23)31-20-11-16(5-6-18(20)25)14-34-9-7-27-8-10-34/h2-6,11-13,27H,7-10,14H2,1H3,(H2,28,30,31,32,33)/p+1/fC24H25F2N8/h27,30-31H/q+1

InChI_3D 1S/C24H24F2N8/c1-15-3-2-4-17-21(13-29-33-22(15)17)30-23-19(26)12-28-24(32-23)31-20-11-16(5-6-18(20)25)14-34-9-7-27-8-10-34/h2-6,11-13,27H,7-10,14H2,1H3,(H2,28,30,31,32,33)/p+1

AuxInfo 1/1/N:23,1,3,2,4,5,19,20,21,22,6,8,7,24,11,10,9,15,16,13,14,12,17,18,33,34,29,25,26,31,32,28,27,30/E:(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2;s4d6;d3;d9s11;s6;d7s9;s5d13;d8;s16;;;;s19;s20;s11;s10;s8d18;s7;s12d26;d17s18;s19s20;s21s22s24;s14s17;s13s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s29;s31;s32;s29;/rC:;.8679,-.4978,0;0,1.0057,0;8.6805,-2.9846,0;7.8129,-3.4921,0;7.8044,-1.487,0;3.4748,.0022,0;4.3371,-3.5016,0;1.7371,0,0;8.6719,-1.9846,0;.8679,1.5135,0;1.7358,1.0057,0;6.9368,-1.9946,0;2.6038,-.4989,0;6.9366,-2.9997,0;3.4668,-2.999,0;3.4696,-1.999,0;5.2047,-1.9994,0;11.2572,.5328,0;12.1332,-.9646,0;10.3897,.0253,0;11.2657,-1.4721,0;.8679,2.5135,0;9.535,-1.4796,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;12.1333,.0404,0;10.3982,-.9747,0;2.6037,-1.4989,0;6.0694,-1.497,0;6.0734,-3.5047,0;2.6,-3.4977,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;9.1153,-3.2314,0;7.8172,-3.9921,0;7.8023,-.987,0;3.9078,-.2479,0;4.3356,-4.0016,0;10.9329,.9134,0;11.5749,.9189,0;12.6255,-.8768,0;12.306,-1.4338,0;9.8979,-.0653,0;10.2155,.494,0;11.5889,-1.8536,0;10.9458,-1.8564,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;9.2825,-1.048,0;9.7875,-1.9112,0;12.3007,.5115,0;2.1706,-1.7488,0;6.068,-.997,0;12.626,-.0446,0;

Duplicates CHEMBL5189156_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189156_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189156_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189156_p7.sdf

Formula	C₂₄H₂₅F₂N₈
MW	463.52
InChIKey	KAHORYBVMDGSEL-ODCLMQQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	4.5257
PSA	95.47
MR	135.668
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.06497
PM7_Total_Energy_ev	-5697.41989
PM7_Electronic_Energy_ev	-52370.60589
PM7_Dipole_Debye	12.57147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.174
PM7_LUMO_Energy_ev	-4.535
PM7_COSMO_Area_square_ang	419.98
PM7_COSMO_Volue_cubic_ang	534.94
PM7_Electron_Affinity_ev	4.535
PM7_Ionization_Energy_ev	11.174
PM7_Energy_Gap_ev	6.639
PM7_Global_Hardness_ev	3.3195
PM7_Global_Softness_ev	0.3012501882813677
PM7_Chemical_Potential_ev	-7.8545
PM7_Electronigativity_ev	7.8545
PM7_Back_Donation_Energy_ev	-0.829875
PM7_Electrophilicity_ev	9.292539576743485
OPENEYE_Name	5-fluoro-~{N}2-[2-fluoro-5-(piperazin-4-ium-1-ylmethyl)phenyl]-~{N}4-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILES	c1cc2c(c(c1)C)nncc2Nc3c(cnc(n3)Nc4cc(ccc4F)CN5CC[NH2+]CC5)F
Canonical_SMILES	Fc1ccc(cc1Nc1ncc(c(n1)Nc1cnnc2c1cccc2C)F)CN1CC[NH2+]CC1
InChI	1/C24H24F2N8/c1-15-3-2-4-17-21(13-29-33-22(15)17)30-23-19(26)12-28-24(32-23)31-20-11-16(5-6-18(20)25)14-34-9-7-27-8-10-34/h2-6,11-13,27H,7-10,14H2,1H3,(H2,28,30,31,32,33)/p+1/fC24H25F2N8/h27,30-31H/q+1
InChI_3D	1S/C24H24F2N8/c1-15-3-2-4-17-21(13-29-33-22(15)17)30-23-19(26)12-28-24(32-23)31-20-11-16(5-6-18(20)25)14-34-9-7-27-8-10-34/h2-6,11-13,27H,7-10,14H2,1H3,(H2,28,30,31,32,33)/p+1
AuxInfo	1/1/N:23,1,3,2,4,5,19,20,21,22,6,8,7,24,11,10,9,15,16,13,14,12,17,18,33,34,29,25,26,31,32,28,27,30/E:(7,8)(9,10)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;s2;s4d6;d3;d9s11;s6;d7s9;s5d13;d8;s16;;;;s19;s20;s11;s10;s8d18;s7;s12d26;d17s18;s19s20;s21s22s24;s14s17;s13s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s29;s31;s32;s29;/rC:;.8679,-.4978,0;0,1.0057,0;8.6805,-2.9846,0;7.8129,-3.4921,0;7.8044,-1.487,0;3.4748,.0022,0;4.3371,-3.5016,0;1.7371,0,0;8.6719,-1.9846,0;.8679,1.5135,0;1.7358,1.0057,0;6.9368,-1.9946,0;2.6038,-.4989,0;6.9366,-2.9997,0;3.4668,-2.999,0;3.4696,-1.999,0;5.2047,-1.9994,0;11.2572,.5328,0;12.1332,-.9646,0;10.3897,.0253,0;11.2657,-1.4721,0;.8679,2.5135,0;9.535,-1.4796,0;5.2104,-3.0043,0;3.4735,1.0079,0;2.6012,1.5124,0;4.3343,-1.4967,0;12.1333,.0404,0;10.3982,-.9747,0;2.6037,-1.4989,0;6.0694,-1.497,0;6.0734,-3.5047,0;2.6,-3.4977,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2544,0;9.1153,-3.2314,0;7.8172,-3.9921,0;7.8023,-.987,0;3.9078,-.2479,0;4.3356,-4.0016,0;10.9329,.9134,0;11.5749,.9189,0;12.6255,-.8768,0;12.306,-1.4338,0;9.8979,-.0653,0;10.2155,.494,0;11.5889,-1.8536,0;10.9458,-1.8564,0;.3679,2.5135,0;1.3679,2.5135,0;.8679,3.0135,0;9.2825,-1.048,0;9.7875,-1.9112,0;12.3007,.5115,0;2.1706,-1.7488,0;6.068,-.997,0;12.626,-.0446,0;
Duplicates	CHEMBL5189156_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189156_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189156_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189156_p7.sdf