CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198410_p7 (2541333)

Formula C₂₅H₃₀F₂N₇

MW 466.56

InChIKey OBNFYMAVVDFRRH-UQCWUTPJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 4.1267

PSA 51.97

MR 145.371

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.35381

PM7_Total_Energy_ev -5701.82944

PM7_Electronic_Energy_ev -53072.72463

PM7_Dipole_Debye 25.34333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.894

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 446.97

PM7_COSMO_Volue_cubic_ang 561.66

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 9.894

PM7_Energy_Gap_ev 6.023

PM7_Global_Hardness_ev 3.0115

PM7_Global_Softness_ev 0.3320604349991699

PM7_Chemical_Potential_ev -6.8825

PM7_Electronigativity_ev 6.8825

PM7_Back_Donation_Energy_ev -0.752875

PM7_Electrophilicity_ev 7.864653204383198

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

SMILES c1cc(cc2c1CN(CCN2C)c3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)F)F

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC25H30F2N7/h29,31H/q+1

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)/p+1

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:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:.9648,-.2906,0;6.4264,2.5447,0;8.1447,2.3049,0;6.2875,1.5491,0;8.0058,1.3093,0;;.5003,1.6662,0;4.9408,-1.8045,0;1.6906,.4013,0;7.3543,2.9175,0;1.4584,1.3796,0;7.0765,.9264,0;-.2322,.9784,0;4.1499,-1.1842,0;4.2937,-.1946,0;6.0114,-.4395,0;2.6022,-.0243,0;6.7022,4.5206,0;8.4204,4.2808,0;3.0873,2.1814,0;3.7246,1.4039,0;6.8412,5.5161,0;8.5593,5.2763,0;1.6379,3.0716,0;6.8387,7.3802,0;5.8754,-1.4352,0;5.2206,.1808,0;7.4925,3.9079,0;2.0794,2.1743,0;3.5069,.4226,0;7.7704,5.8988,0;6.9382,-.064,0;-1.1899,1.2662,0;3.2215,-1.5557,0;1.081,-.7769,0;6.0325,2.8527,0;8.6079,2.4933,0;5.8235,1.3627,0;8.401,1.003,0;-.3639,-.3429,0;.3855,2.1528,0;4.8688,-2.2993,0;2.9181,-.4119,0;2.2949,-.4187,0;6.4687,4.0785,0;6.2264,4.6742,0;8.9201,4.2983,0;8.5239,3.7917,0;2.9716,2.6678,0;3.5353,2.4034,0;4.032,1.7982,0;4.1769,1.1908,0;6.3415,5.4972,0;6.7348,6.0046,0;8.7953,5.7171,0;9.0347,5.1213,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;6.4155,7.114,0;7.262,7.6464,0;6.5725,7.8035,0;7.3326,-.3715,0;8.1423,6.233,0;

Duplicates CHEMBL5198410_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p7.sdf

Formula	C₂₅H₃₀F₂N₇
MW	466.56
InChIKey	OBNFYMAVVDFRRH-UQCWUTPJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	4.1267
PSA	51.97
MR	145.371
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.35381
PM7_Total_Energy_ev	-5701.82944
PM7_Electronic_Energy_ev	-53072.72463
PM7_Dipole_Debye	25.34333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.894
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	446.97
PM7_COSMO_Volue_cubic_ang	561.66
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	9.894
PM7_Energy_Gap_ev	6.023
PM7_Global_Hardness_ev	3.0115
PM7_Global_Softness_ev	0.3320604349991699
PM7_Chemical_Potential_ev	-6.8825
PM7_Electronigativity_ev	6.8825
PM7_Back_Donation_Energy_ev	-0.752875
PM7_Electrophilicity_ev	7.864653204383198
OPENEYE_Name	5-fluoro-4-(8-fluoro-1-methyl-3,5-dihydro-2~{H}-1,4-benzodiazepin-4-yl)-~{N}-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidin-2-amine
SMILES	c1cc(cc2c1CN(CCN2C)c3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)F)F
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC25H30F2N7/h29,31H/q+1
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)/p+1
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:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:.9648,-.2906,0;6.4264,2.5447,0;8.1447,2.3049,0;6.2875,1.5491,0;8.0058,1.3093,0;;.5003,1.6662,0;4.9408,-1.8045,0;1.6906,.4013,0;7.3543,2.9175,0;1.4584,1.3796,0;7.0765,.9264,0;-.2322,.9784,0;4.1499,-1.1842,0;4.2937,-.1946,0;6.0114,-.4395,0;2.6022,-.0243,0;6.7022,4.5206,0;8.4204,4.2808,0;3.0873,2.1814,0;3.7246,1.4039,0;6.8412,5.5161,0;8.5593,5.2763,0;1.6379,3.0716,0;6.8387,7.3802,0;5.8754,-1.4352,0;5.2206,.1808,0;7.4925,3.9079,0;2.0794,2.1743,0;3.5069,.4226,0;7.7704,5.8988,0;6.9382,-.064,0;-1.1899,1.2662,0;3.2215,-1.5557,0;1.081,-.7769,0;6.0325,2.8527,0;8.6079,2.4933,0;5.8235,1.3627,0;8.401,1.003,0;-.3639,-.3429,0;.3855,2.1528,0;4.8688,-2.2993,0;2.9181,-.4119,0;2.2949,-.4187,0;6.4687,4.0785,0;6.2264,4.6742,0;8.9201,4.2983,0;8.5239,3.7917,0;2.9716,2.6678,0;3.5353,2.4034,0;4.032,1.7982,0;4.1769,1.1908,0;6.3415,5.4972,0;6.7348,6.0046,0;8.7953,5.7171,0;9.0347,5.1213,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;6.4155,7.114,0;7.262,7.6464,0;6.5725,7.8035,0;7.3326,-.3715,0;8.1423,6.233,0;
Duplicates	CHEMBL5198410_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198410_p7.sdf