CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198410_p0 (2541332)

Formula C₂₅H₂₉F₂N₇

MW 465.55

InChIKey OBNFYMAVVDFRRH-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.9125

PSA 50.77

MR 144.409

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.11787

PM7_Total_Energy_ev -5694.68523

PM7_Electronic_Energy_ev -50960.36608

PM7_Dipole_Debye 3.62374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.7

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 463.11

PM7_COSMO_Volue_cubic_ang 546.59

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 7.7

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -3.971

PM7_Electronigativity_ev 3.971

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 2.1143525073746314

OPENEYE_Name 5-fluoro-4-[(4~{R})-8-fluoro-1-methyl-3,5-dihydro-2~{H}-1,4-benzodiazepin-4-yl]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

SMILES c1cc(cc2c1CN(CCN2C)c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)F)F

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)N1CCN(c2c(C1)ccc(c2)F)C)F

InChI 1/C25H29F2N7/c1-31-9-12-33(13-10-31)21-7-5-20(6-8-21)29-25-28-16-22(27)24(30-25)34-14-11-32(2)23-15-19(26)4-3-18(23)17-34/h3-8,15-16H,9-14,17H2,1-2H3,(H,28,29,30)/f/h29H

InChI_3D 1S/C25H29F2N7/c1-31-9-12-33(13-10-31)21-7-5-20(6-8-21)29-25-28-16-22(27)24(30-25)34-14-11-32(2)23-15-19(26)4-3-18(23)17-34/h3-8,15-16H,9-14,17H2,1-2H3,(H,28,29,30)

AuxInfo 1/1/N:25,24,1,6,4,5,2,3,22,23,20,18,19,21,7,8,17,9,13,12,10,14,11,15,16,33,34,26,32,27,31,29,28,30/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;s2d3;s7d9;s4d5;s6d7;d8;s14;;s9;;;;s20;s18;s19;;;s8d16;d15s16;s10s18s19;s11s20s24;s15s17s21;s22s23s25;s12s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s32;/rC:.9648,-.2906,0;7.3069,-3.6697,0;6.2322,-5.0317,0;6.5178,-3.047,0;5.4431,-4.409,0;;.5003,1.6662,0;6.0114,-.4395,0;1.6906,.4013,0;7.1601,-4.6589,0;1.4584,1.3796,0;5.5819,-3.4135,0;-.2322,.9784,0;5.2206,.1808,0;4.2937,-.1946,0;4.9408,-1.8045,0;2.6022,-.0243,0;7.7985,-6.2675,0;8.8731,-4.9056,0;3.0873,2.1814,0;3.7246,1.4039,0;8.5875,-6.8901,0;9.6621,-5.5282,0;1.6379,3.0716,0;10.3083,-7.143,0;5.8754,-1.4352,0;4.1499,-1.1842,0;7.9451,-5.2783,0;2.0794,2.1743,0;3.5069,.4226,0;9.5232,-6.5235,0;4.7968,-2.7941,0;-1.1899,1.2662,0;5.3603,1.171,0;1.081,-.7769,0;7.7717,-3.4853,0;6.1609,-5.5266,0;6.5912,-2.5524,0;4.9791,-4.5955,0;-.3639,-.3429,0;.3855,2.1528,0;6.4748,-.2518,0;2.9181,-.4119,0;2.2949,-.4187,0;7.324,-6.1098,0;7.5612,-6.7076,0;9.246,-4.5725,0;8.6094,-4.4808,0;2.9716,2.6678,0;3.5353,2.4034,0;4.032,1.7982,0;4.1769,1.1908,0;8.2137,-7.2221,0;8.8488,-7.3164,0;10.1375,-5.6832,0;9.8981,-5.0874,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;9.9985,-7.5355,0;10.618,-6.7504,0;10.7008,-7.4527,0;4.3323,-2.9792,0;

Duplicates CHEMBL5198410_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p0.sdf

Formula	C₂₅H₂₉F₂N₇
MW	465.55
InChIKey	OBNFYMAVVDFRRH-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.9125
PSA	50.77
MR	144.409
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.11787
PM7_Total_Energy_ev	-5694.68523
PM7_Electronic_Energy_ev	-50960.36608
PM7_Dipole_Debye	3.62374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.7
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	463.11
PM7_COSMO_Volue_cubic_ang	546.59
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	7.7
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-3.971
PM7_Electronigativity_ev	3.971
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	2.1143525073746314
OPENEYE_Name	5-fluoro-4-[(4~{R})-8-fluoro-1-methyl-3,5-dihydro-2~{H}-1,4-benzodiazepin-4-yl]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILES	c1cc(cc2c1CN(CCN2C)c3c(cnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)F)F
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1)Nc1ncc(c(n1)N1CCN(c2c(C1)ccc(c2)F)C)F
InChI	1/C25H29F2N7/c1-31-9-12-33(13-10-31)21-7-5-20(6-8-21)29-25-28-16-22(27)24(30-25)34-14-11-32(2)23-15-19(26)4-3-18(23)17-34/h3-8,15-16H,9-14,17H2,1-2H3,(H,28,29,30)/f/h29H
InChI_3D	1S/C25H29F2N7/c1-31-9-12-33(13-10-31)21-7-5-20(6-8-21)29-25-28-16-22(27)24(30-25)34-14-11-32(2)23-15-19(26)4-3-18(23)17-34/h3-8,15-16H,9-14,17H2,1-2H3,(H,28,29,30)
AuxInfo	1/1/N:25,24,1,6,4,5,2,3,22,23,20,18,19,21,7,8,17,9,13,12,10,14,11,15,16,33,34,26,32,27,31,29,28,30/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;s2d3;s7d9;s4d5;s6d7;d8;s14;;s9;;;;s20;s18;s19;;;s8d16;d15s16;s10s18s19;s11s20s24;s15s17s21;s22s23s25;s12s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s32;/rC:.9648,-.2906,0;7.3069,-3.6697,0;6.2322,-5.0317,0;6.5178,-3.047,0;5.4431,-4.409,0;;.5003,1.6662,0;6.0114,-.4395,0;1.6906,.4013,0;7.1601,-4.6589,0;1.4584,1.3796,0;5.5819,-3.4135,0;-.2322,.9784,0;5.2206,.1808,0;4.2937,-.1946,0;4.9408,-1.8045,0;2.6022,-.0243,0;7.7985,-6.2675,0;8.8731,-4.9056,0;3.0873,2.1814,0;3.7246,1.4039,0;8.5875,-6.8901,0;9.6621,-5.5282,0;1.6379,3.0716,0;10.3083,-7.143,0;5.8754,-1.4352,0;4.1499,-1.1842,0;7.9451,-5.2783,0;2.0794,2.1743,0;3.5069,.4226,0;9.5232,-6.5235,0;4.7968,-2.7941,0;-1.1899,1.2662,0;5.3603,1.171,0;1.081,-.7769,0;7.7717,-3.4853,0;6.1609,-5.5266,0;6.5912,-2.5524,0;4.9791,-4.5955,0;-.3639,-.3429,0;.3855,2.1528,0;6.4748,-.2518,0;2.9181,-.4119,0;2.2949,-.4187,0;7.324,-6.1098,0;7.5612,-6.7076,0;9.246,-4.5725,0;8.6094,-4.4808,0;2.9716,2.6678,0;3.5353,2.4034,0;4.032,1.7982,0;4.1769,1.1908,0;8.2137,-7.2221,0;8.8488,-7.3164,0;10.1375,-5.6832,0;9.8981,-5.0874,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;9.9985,-7.5355,0;10.618,-6.7504,0;10.7008,-7.4527,0;4.3323,-2.9792,0;
Duplicates	CHEMBL5198410_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p0.sdf