CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105273_s0_p0_t0 (5473)

Formula C₂₅H₂₉F₃N₆O₂

MW 502.54

InChIKey YSYRMZSNCGRMHZ-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.1

logP 3.4441

PSA 80.28

MR 145.637

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.94453

PM7_Total_Energy_ev -6567.11226

PM7_Electronic_Energy_ev -58358.87879

PM7_Dipole_Debye 7.94785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 470.44

PM7_COSMO_Volue_cubic_ang 580.25

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.759

PM7_Electronigativity_ev 4.759

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.7926117139334155

OPENEYE_Name 1-[(3~{S})-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3~{H}-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

SMILES c1ccc2c(c1)C(=NC(C(=O)N2CCC)NC(=O)Nc3cccc(c3)C(F)(F)F)N4CCN(CC4)C

Canonical_SMILES CCCN1C(=O)[C@@H](NC(=O)Nc2cccc(c2)C(F)(F)F)N=C(c2c1cccc2)N1CCN(CC1)C

InChI 1/C25H29F3N6O2/c1-3-11-34-20-10-5-4-9-19(20)22(33-14-12-32(2)13-15-33)30-21(23(34)35)31-24(36)29-18-8-6-7-17(16-18)25(26,27)28/h4-10,16,21H,3,11-15H2,1-2H3,(H2,29,31,36)/f/h29,31H

InChI_3D 1S/C25H29F3N6O2/c1-3-11-34-20-10-5-4-9-19(20)22(33-14-12-32(2)13-15-33)30-21(23(34)35)31-24(36)29-18-8-6-7-17(16-18)25(26,27)28/h4-10,16,21H,3,11-15H2,1-2H3,(H2,29,31,36)/t21-/m1/s1

AuxInfo 1/1/N:21,22,23,1,2,3,5,7,4,6,24,18,19,16,17,8,10,12,9,11,20,13,14,15,25,34,35,36,30,26,31,29,28,27,32,33/E:(12,13)(14,15)(26,27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;;;;s16;s17;s14;;;s21;s23;s10;d13s20;s11s14s24;s13s16s17;s18s19s22;s12s15;s15s20;d14;d15;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;/rC:;-.2322,.9784,0;8.7748,2.2281,0;.9648,-.2906,0;9.3874,3.0185,0;.5003,1.6662,0;7.7793,2.367,0;8.019,4.0853,0;1.6906,.4013,0;9.0146,3.9464,0;1.4584,1.3796,0;7.3963,3.2963,0;2.6022,-.0243,0;3.0873,2.1814,0;5.791,2.6458,0;3.4943,-2.2622,0;1.7596,-2.2813,0;3.5054,-3.2673,0;1.7707,-3.2864,0;3.7246,1.4039,0;.7549,4.8661,0;2.6629,-5.5342,0;1.1964,3.9688,0;1.6379,3.0716,0;9.6306,4.7342,0;3.5069,.4226,0;2.0794,2.1743,0;2.6215,-1.7742,0;2.6436,-3.7843,0;6.4059,3.4345,0;4.8006,2.784,0;3.5119,3.0868,0;6.1666,1.719,0;8.8428,5.3502,0;10.4183,4.1181,0;10.2466,5.5219,0;-.3639,-.3429,0;-.711,1.1223,0;8.9633,1.7649,0;1.081,-.7769,0;9.8826,2.9494,0;.3855,2.1528,0;7.473,1.9717,0;7.8326,4.5493,0;3.6593,-1.7902,0;3.9877,-2.3432,0;1.2681,-2.3731,0;1.5843,-1.8131,0;3.9966,-3.1741,0;3.6833,-3.7345,0;1.603,-3.7574,0;1.2775,-3.204,0;4.1769,1.1908,0;1.2035,5.0868,0;.3063,4.6453,0;.5342,5.3147,0;2.1629,-5.5397,0;3.1628,-5.5287,0;2.6684,-6.0341,0;1.645,4.1896,0;.7478,3.7481,0;2.0865,3.2923,0;1.1893,2.8508,0;6.2181,3.8979,0;4.6128,3.2474,0;

Duplicates CHEMBL105273_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105273_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105273_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105273_s0_p0_t0.sdf

Formula	C₂₅H₂₉F₃N₆O₂
MW	502.54
InChIKey	YSYRMZSNCGRMHZ-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.1
logP	3.4441
PSA	80.28
MR	145.637
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.94453
PM7_Total_Energy_ev	-6567.11226
PM7_Electronic_Energy_ev	-58358.87879
PM7_Dipole_Debye	7.94785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	470.44
PM7_COSMO_Volue_cubic_ang	580.25
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.759
PM7_Electronigativity_ev	4.759
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.7926117139334155
OPENEYE_Name	1-[(3~{S})-5-(4-methylpiperazin-1-yl)-2-oxo-1-propyl-3~{H}-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES	c1ccc2c(c1)C(=NC(C(=O)N2CCC)NC(=O)Nc3cccc(c3)C(F)(F)F)N4CCN(CC4)C
Canonical_SMILES	CCCN1C(=O)[C@@H](NC(=O)Nc2cccc(c2)C(F)(F)F)N=C(c2c1cccc2)N1CCN(CC1)C
InChI	1/C25H29F3N6O2/c1-3-11-34-20-10-5-4-9-19(20)22(33-14-12-32(2)13-15-33)30-21(23(34)35)31-24(36)29-18-8-6-7-17(16-18)25(26,27)28/h4-10,16,21H,3,11-15H2,1-2H3,(H2,29,31,36)/f/h29,31H
InChI_3D	1S/C25H29F3N6O2/c1-3-11-34-20-10-5-4-9-19(20)22(33-14-12-32(2)13-15-33)30-21(23(34)35)31-24(36)29-18-8-6-7-17(16-18)25(26,27)28/h4-10,16,21H,3,11-15H2,1-2H3,(H2,29,31,36)/t21-/m1/s1
AuxInfo	1/1/N:21,22,23,1,2,3,5,7,4,6,24,18,19,16,17,8,10,12,9,11,20,13,14,15,25,34,35,36,30,26,31,29,28,27,32,33/E:(12,13)(14,15)(26,27,28)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;;;;s16;s17;s14;;;s21;s23;s10;d13s20;s11s14s24;s13s16s17;s18s19s22;s12s15;s15s20;d14;d15;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s30;s31;/rC:;-.2322,.9784,0;8.7748,2.2281,0;.9648,-.2906,0;9.3874,3.0185,0;.5003,1.6662,0;7.7793,2.367,0;8.019,4.0853,0;1.6906,.4013,0;9.0146,3.9464,0;1.4584,1.3796,0;7.3963,3.2963,0;2.6022,-.0243,0;3.0873,2.1814,0;5.791,2.6458,0;3.4943,-2.2622,0;1.7596,-2.2813,0;3.5054,-3.2673,0;1.7707,-3.2864,0;3.7246,1.4039,0;.7549,4.8661,0;2.6629,-5.5342,0;1.1964,3.9688,0;1.6379,3.0716,0;9.6306,4.7342,0;3.5069,.4226,0;2.0794,2.1743,0;2.6215,-1.7742,0;2.6436,-3.7843,0;6.4059,3.4345,0;4.8006,2.784,0;3.5119,3.0868,0;6.1666,1.719,0;8.8428,5.3502,0;10.4183,4.1181,0;10.2466,5.5219,0;-.3639,-.3429,0;-.711,1.1223,0;8.9633,1.7649,0;1.081,-.7769,0;9.8826,2.9494,0;.3855,2.1528,0;7.473,1.9717,0;7.8326,4.5493,0;3.6593,-1.7902,0;3.9877,-2.3432,0;1.2681,-2.3731,0;1.5843,-1.8131,0;3.9966,-3.1741,0;3.6833,-3.7345,0;1.603,-3.7574,0;1.2775,-3.204,0;4.1769,1.1908,0;1.2035,5.0868,0;.3063,4.6453,0;.5342,5.3147,0;2.1629,-5.5397,0;3.1628,-5.5287,0;2.6684,-6.0341,0;1.645,4.1896,0;.7478,3.7481,0;2.0865,3.2923,0;1.1893,2.8508,0;6.2181,3.8979,0;4.6128,3.2474,0;
Duplicates	CHEMBL105273_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105273_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105273_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105273_s0_p0_t0.sdf