CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199989 (2542984)

Formula C₂₄H₂₉F₂N₇O₄

MW 517.54

InChIKey ABCXEHSEVZQEED-BIHGAMHLNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.35

logP 1.9307

PSA 128.67

MR 136.212

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.19847

PM7_Total_Energy_ev -6754.47639

PM7_Electronic_Energy_ev -62634.00984

PM7_Dipole_Debye 12.65723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 474.92

PM7_COSMO_Volue_cubic_ang 597.06

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -4.5685

PM7_Electronigativity_ev 4.5685

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.369841291018508

OPENEYE_Name (2~{R})-~{N}'-[5-(2,2-difluoroethylcarbamoyl)-2-methyl-pyrazol-3-yl]-2-methyl-~{N}-[(6~{S},12~{R})-5-oxo-2,3,6,11-tetrahydro-1~{H}-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide

SMILES c1ccc2c(c1)CN3CCCN3C(=O)C2NC(=O)C(C)CC(=O)Nc4cc(nn4C)C(=O)NCC(F)F

Canonical_SMILES FC(CNC(=O)c1nn(c(c1)NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2Cc2c1cccc2)C)C)F

InChI 1/C24H29F2N7O4/c1-14(10-20(34)28-19-11-17(30-31(19)2)23(36)27-12-18(25)26)22(35)29-21-16-7-4-3-6-15(16)13-32-8-5-9-33(32)24(21)37/h3-4,6-7,11,14,18,21H,5,8-10,12-13H2,1-2H3,(H,27,36)(H,28,34)(H,29,35)/f/h27-29H

InChI_3D 1S/C24H29F2N7O4/c1-14(10-20(34)28-19-11-17(30-31(19)2)23(36)27-12-18(25)26)22(35)29-21-16-7-4-3-6-15(16)13-32-8-5-9-33(32)24(21)37/h3-4,6-7,11,14,18,21H,5,8-10,12-13H2,1-2H3,(H,27,36)(H,28,34)(H,29,35)/t14-,21+/m1/s1

AuxInfo 1/1/N:19,20,1,2,15,3,4,17,16,21,5,22,14,23,6,7,8,24,9,12,18,13,11,10,36,37,30,29,31,25,26,28,27,34,35,33,32/E:(25,26)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;s8;;;s6;;s15;s15;s7s10;;;s12;;s13s19s21;s22;d8;s9s20s25;s10s16;s14s17s27;s9s12;s11s22;s13s18;d10;d11;d12;d13;s24;s24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s29;s30;s31;/rC:.4816,-7.6301,0;.8201,-6.6891,0;-.5025,-7.8074,0;.1744,-5.9255,0;;-1.1482,-7.0438,0;-.8097,-6.1028,0;-.3065,.9518,0;1.0015,0,0;-2.3271,-5.1309,0;-1.2577,1.2604,0;1.1805,-1.7228,0;-.7055,-2.9241,0;-2.0949,-7.3659,0;-4.5193,-6.4882,0;-4.0182,-5.6228,0;-3.851,-7.2321,0;-1.3344,-5.2515,0;-1.8035,-2.0328,0;2.2648,1.2595,0;.1858,-1.8261,0;-2.9517,.8996,0;-.8088,-1.9294,0;-3.9029,1.2082,0;.5008,1.5426,0;1.3133,.9518,0;-3.0403,-5.8319,0;-2.937,-6.8265,0;1.5883,-.8097,0;-2.0006,.591,0;-1.5152,-3.5109,0;-2.6492,-4.1842,0;-1.466,2.2385,0;1.7673,-2.5325,0;.2076,-3.3319,0;-4.2115,.2571,0;-3.5943,2.1594,0;.8045,-8.0119,0;1.3122,-6.6004,0;-.6718,-8.2779,0;.3436,-5.455,0;-.2944,-.4041,0;-2.4515,-7.7164,0;-1.8326,-7.7915,0;-4.9234,-6.1938,0;-4.8543,-6.8594,0;-3.8631,-5.1474,0;-4.4747,-5.4189,0;-4.2559,-7.5255,0;-3.6016,-7.6655,0;-.861,-5.0905,0;-1.7518,-2.5301,0;-1.8551,-1.5354,0;-2.3008,-2.0844,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.2375,-2.3234,0;.1342,-1.3288,0;-2.7974,1.3752,0;-3.106,.424,0;-.8605,-1.4321,0;-4.3785,1.3626,0;2.0856,-.7581,0;-1.8964,.102,0;-1.9718,-3.307,0;

Duplicates CHEMBL5199989

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199989.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199989.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199989.sdf

Formula	C₂₄H₂₉F₂N₇O₄
MW	517.54
InChIKey	ABCXEHSEVZQEED-BIHGAMHLNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.35
logP	1.9307
PSA	128.67
MR	136.212
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.19847
PM7_Total_Energy_ev	-6754.47639
PM7_Electronic_Energy_ev	-62634.00984
PM7_Dipole_Debye	12.65723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	474.92
PM7_COSMO_Volue_cubic_ang	597.06
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-4.5685
PM7_Electronigativity_ev	4.5685
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.369841291018508
OPENEYE_Name	(2~{R})-~{N}'-[5-(2,2-difluoroethylcarbamoyl)-2-methyl-pyrazol-3-yl]-2-methyl-~{N}-[(6~{S},12~{R})-5-oxo-2,3,6,11-tetrahydro-1~{H}-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide
SMILES	c1ccc2c(c1)CN3CCCN3C(=O)C2NC(=O)C(C)CC(=O)Nc4cc(nn4C)C(=O)NCC(F)F
Canonical_SMILES	FC(CNC(=O)c1nn(c(c1)NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CCCN2Cc2c1cccc2)C)C)F
InChI	1/C24H29F2N7O4/c1-14(10-20(34)28-19-11-17(30-31(19)2)23(36)27-12-18(25)26)22(35)29-21-16-7-4-3-6-15(16)13-32-8-5-9-33(32)24(21)37/h3-4,6-7,11,14,18,21H,5,8-10,12-13H2,1-2H3,(H,27,36)(H,28,34)(H,29,35)/f/h27-29H
InChI_3D	1S/C24H29F2N7O4/c1-14(10-20(34)28-19-11-17(30-31(19)2)23(36)27-12-18(25)26)22(35)29-21-16-7-4-3-6-15(16)13-32-8-5-9-33(32)24(21)37/h3-4,6-7,11,14,18,21H,5,8-10,12-13H2,1-2H3,(H,27,36)(H,28,34)(H,29,35)/t14-,21+/m1/s1
AuxInfo	1/1/N:19,20,1,2,15,3,4,17,16,21,5,22,14,23,6,7,8,24,9,12,18,13,11,10,36,37,30,29,31,25,26,28,27,34,35,33,32/E:(25,26)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;;s8;;;s6;;s15;s15;s7s10;;;s12;;s13s19s21;s22;d8;s9s20s25;s10s16;s14s17s27;s9s12;s11s22;s13s18;d10;d11;d12;d13;s24;s24;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s29;s30;s31;/rC:.4816,-7.6301,0;.8201,-6.6891,0;-.5025,-7.8074,0;.1744,-5.9255,0;;-1.1482,-7.0438,0;-.8097,-6.1028,0;-.3065,.9518,0;1.0015,0,0;-2.3271,-5.1309,0;-1.2577,1.2604,0;1.1805,-1.7228,0;-.7055,-2.9241,0;-2.0949,-7.3659,0;-4.5193,-6.4882,0;-4.0182,-5.6228,0;-3.851,-7.2321,0;-1.3344,-5.2515,0;-1.8035,-2.0328,0;2.2648,1.2595,0;.1858,-1.8261,0;-2.9517,.8996,0;-.8088,-1.9294,0;-3.9029,1.2082,0;.5008,1.5426,0;1.3133,.9518,0;-3.0403,-5.8319,0;-2.937,-6.8265,0;1.5883,-.8097,0;-2.0006,.591,0;-1.5152,-3.5109,0;-2.6492,-4.1842,0;-1.466,2.2385,0;1.7673,-2.5325,0;.2076,-3.3319,0;-4.2115,.2571,0;-3.5943,2.1594,0;.8045,-8.0119,0;1.3122,-6.6004,0;-.6718,-8.2779,0;.3436,-5.455,0;-.2944,-.4041,0;-2.4515,-7.7164,0;-1.8326,-7.7915,0;-4.9234,-6.1938,0;-4.8543,-6.8594,0;-3.8631,-5.1474,0;-4.4747,-5.4189,0;-4.2559,-7.5255,0;-3.6016,-7.6655,0;-.861,-5.0905,0;-1.7518,-2.5301,0;-1.8551,-1.5354,0;-2.3008,-2.0844,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;.2375,-2.3234,0;.1342,-1.3288,0;-2.7974,1.3752,0;-3.106,.424,0;-.8605,-1.4321,0;-4.3785,1.3626,0;2.0856,-.7581,0;-1.8964,.102,0;-1.9718,-3.307,0;
Duplicates	CHEMBL5199989
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199989.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199989.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199989.sdf