CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199232 (2542186)

Formula C₃₆H₃₄ClFN₄O₄

MW 641.14

InChIKey IXLJWRSHVGHZOJ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.08

logP 6.6478

PSA 97.43

MR 185.351

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.31322

PM7_Total_Energy_ev -7537.54583

PM7_Electronic_Energy_ev -83473.39521

PM7_Dipole_Debye 7.50059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 570.22

PM7_COSMO_Volue_cubic_ang 745.64

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 3.3686722266087643

OPENEYE_Name 7-chloro-4-(2,6-diisopropylphenyl)-1-[(3-fluoro-1-prop-2-enoyl-azetidin-3-yl)methyl]-6-(3-hydroxy-1-naphthyl)pyrido[2,3-b]pyrazine-2,3-dione

SMILES c1ccc2c(c1)cc(cc2c3c(cc4c(n3)n(c(=O)c(=O)n4CC5(CN(C5)C(=O)C=C)F)c6c(cccc6C(C)C)C(C)C)Cl)O

Canonical_SMILES C=CC(=O)N1CC(C1)(F)Cn1c2cc(Cl)c(nc2n(c(=O)c1=O)c1c(cccc1C(C)C)C(C)C)c1cc(O)cc2c1cccc2

InChI 1/C36H34ClFN4O4/c1-6-30(44)40-17-36(38,18-40)19-41-29-16-28(37)31(27-15-23(43)14-22-10-7-8-11-26(22)27)39-33(29)42(35(46)34(41)45)32-24(20(2)3)12-9-13-25(32)21(4)5/h6-16,20-21,43H,1,17-19H2,2-5H3

InChI_3D 1S/C36H34ClFN4O4/c1-6-30(44)40-17-36(38,18-40)19-41-29-16-28(37)31(27-15-23(43)14-22-10-7-8-11-26(22)27)39-33(29)42(35(46)34(41)45)32-24(20(2)3)12-9-13-25(32)21(4)5/h6-16,20-21,43H,1,17-19H2,2-5H3

AuxInfo 1/0/N:24,30,31,32,33,25,1,2,3,4,5,6,7,8,9,10,27,28,34,35,36,11,18,14,15,12,13,19,16,26,20,17,21,23,22,29,46,45,37,40,39,38,44,43,42,41/E:(2,3,4,5)(12,13)(17,18)(20,21)(24,25)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s8;d5s11;d9s12;s6;d7;d10;d14s15;d8s9;s10;s13d19;s16;;s22;;d24;s25;;;s27s28;;;;;s29;s14s30s31;s15s32s33;s20d21;s17s21s22;s16s23s34;s26s27s28;d22;d23;d26;s18;s29;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s36;s44;/rC:-4.1212,.6221,0;-3.2509,1.1261,0;2.6034,-4.2593,0;-4.1257,-.3834,0;-2.3852,.6245,0;1.7359,-3.7617,0;3.4709,-3.7619,0;-3.2561,-1.8828,0;-1.5115,-1.882,0;.8679,1.5135,0;-3.2513,-.88,0;-2.3804,-.3771,0;-1.5143,-.8772,0;1.736,-2.7565,0;3.471,-2.7567,0;1.7358,1.0057,0;2.6036,-2.2489,0;-2.3824,-2.3849,0;0,1.0057,0;;1.7371,0,0;3.4748,.0022,0;3.4735,1.0079,0;4.7401,7.6482,0;4.0349,6.9392,0;4.2963,5.974,0;2.5912,5.2623,0;3.5938,4.2651,0;2.5939,4.2624,0;.371,-3.1264,0;1.3661,-1.3915,0;5.4866,-2.7539,0;5.8568,-1.389,0;2.5985,2.5124,0;.8686,-2.259,0;4.9893,-1.8864,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;3.5911,5.265,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2629,5.7177,0;-2.3814,-3.3849,0;1.5939,4.2597,0;-.8675,1.5032,0;-4.5538,.8728,0;-3.2508,1.6261,0;2.6033,-4.7593,0;-4.5584,-.634,0;-1.9526,.8752,0;1.3032,-4.0123,0;3.9035,-4.0126,0;-3.6895,-2.1322,0;-1.0781,-2.1314,0;.8679,2.0135,0;4.6094,8.1308,0;5.2234,7.5201,0;3.5516,7.0673,0;2.0912,5.261,0;2.5898,5.7623,0;4.0938,4.2664,0;3.5951,3.7651,0;.8048,-3.3752,0;-.0627,-2.8776,0;.1223,-3.5601,0;1.7999,-1.6403,0;.9324,-1.1427,0;1.6149,-.9578,0;5.9204,-2.5052,0;5.0528,-3.0026,0;5.7353,-3.1877,0;6.1055,-1.8228,0;5.6081,-.9552,0;6.2906,-1.1404,0;2.0985,2.5111,0;3.0985,2.5137,0;.4349,-2.0102,0;4.7406,-1.4526,0;-2.8141,-3.6353,0;

Duplicates CHEMBL5199232

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199232.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199232.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199232.sdf

Formula	C₃₆H₃₄ClFN₄O₄
MW	641.14
InChIKey	IXLJWRSHVGHZOJ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.08
logP	6.6478
PSA	97.43
MR	185.351
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.31322
PM7_Total_Energy_ev	-7537.54583
PM7_Electronic_Energy_ev	-83473.39521
PM7_Dipole_Debye	7.50059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	570.22
PM7_COSMO_Volue_cubic_ang	745.64
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	3.3686722266087643
OPENEYE_Name	7-chloro-4-(2,6-diisopropylphenyl)-1-[(3-fluoro-1-prop-2-enoyl-azetidin-3-yl)methyl]-6-(3-hydroxy-1-naphthyl)pyrido[2,3-b]pyrazine-2,3-dione
SMILES	c1ccc2c(c1)cc(cc2c3c(cc4c(n3)n(c(=O)c(=O)n4CC5(CN(C5)C(=O)C=C)F)c6c(cccc6C(C)C)C(C)C)Cl)O
Canonical_SMILES	C=CC(=O)N1CC(C1)(F)Cn1c2cc(Cl)c(nc2n(c(=O)c1=O)c1c(cccc1C(C)C)C(C)C)c1cc(O)cc2c1cccc2
InChI	1/C36H34ClFN4O4/c1-6-30(44)40-17-36(38,18-40)19-41-29-16-28(37)31(27-15-23(43)14-22-10-7-8-11-26(22)27)39-33(29)42(35(46)34(41)45)32-24(20(2)3)12-9-13-25(32)21(4)5/h6-16,20-21,43H,1,17-19H2,2-5H3
InChI_3D	1S/C36H34ClFN4O4/c1-6-30(44)40-17-36(38,18-40)19-41-29-16-28(37)31(27-15-23(43)14-22-10-7-8-11-26(22)27)39-33(29)42(35(46)34(41)45)32-24(20(2)3)12-9-13-25(32)21(4)5/h6-16,20-21,43H,1,17-19H2,2-5H3
AuxInfo	1/0/N:24,30,31,32,33,25,1,2,3,4,5,6,7,8,9,10,27,28,34,35,36,11,18,14,15,12,13,19,16,26,20,17,21,23,22,29,46,45,37,40,39,38,44,43,42,41/E:(2,3,4,5)(12,13)(17,18)(20,21)(24,25)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;;d4s8;d5s11;d9s12;s6;d7;d10;d14s15;d8s9;s10;s13d19;s16;;s22;;d24;s25;;;s27s28;;;;;s29;s14s30s31;s15s32s33;s20d21;s17s21s22;s16s23s34;s26s27s28;d22;d23;d26;s18;s29;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s36;s44;/rC:-4.1212,.6221,0;-3.2509,1.1261,0;2.6034,-4.2593,0;-4.1257,-.3834,0;-2.3852,.6245,0;1.7359,-3.7617,0;3.4709,-3.7619,0;-3.2561,-1.8828,0;-1.5115,-1.882,0;.8679,1.5135,0;-3.2513,-.88,0;-2.3804,-.3771,0;-1.5143,-.8772,0;1.736,-2.7565,0;3.471,-2.7567,0;1.7358,1.0057,0;2.6036,-2.2489,0;-2.3824,-2.3849,0;0,1.0057,0;;1.7371,0,0;3.4748,.0022,0;3.4735,1.0079,0;4.7401,7.6482,0;4.0349,6.9392,0;4.2963,5.974,0;2.5912,5.2623,0;3.5938,4.2651,0;2.5939,4.2624,0;.371,-3.1264,0;1.3661,-1.3915,0;5.4866,-2.7539,0;5.8568,-1.389,0;2.5985,2.5124,0;.8686,-2.259,0;4.9893,-1.8864,0;.8679,-.4978,0;2.6038,-.4989,0;2.6012,1.5124,0;3.5911,5.265,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2629,5.7177,0;-2.3814,-3.3849,0;1.5939,4.2597,0;-.8675,1.5032,0;-4.5538,.8728,0;-3.2508,1.6261,0;2.6033,-4.7593,0;-4.5584,-.634,0;-1.9526,.8752,0;1.3032,-4.0123,0;3.9035,-4.0126,0;-3.6895,-2.1322,0;-1.0781,-2.1314,0;.8679,2.0135,0;4.6094,8.1308,0;5.2234,7.5201,0;3.5516,7.0673,0;2.0912,5.261,0;2.5898,5.7623,0;4.0938,4.2664,0;3.5951,3.7651,0;.8048,-3.3752,0;-.0627,-2.8776,0;.1223,-3.5601,0;1.7999,-1.6403,0;.9324,-1.1427,0;1.6149,-.9578,0;5.9204,-2.5052,0;5.0528,-3.0026,0;5.7353,-3.1877,0;6.1055,-1.8228,0;5.6081,-.9552,0;6.2906,-1.1404,0;2.0985,2.5111,0;3.0985,2.5137,0;.4349,-2.0102,0;4.7406,-1.4526,0;-2.8141,-3.6353,0;
Duplicates	CHEMBL5199232
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199232.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199232.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199232.sdf