CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12325 (10079)

Formula C₃₁H₂₉Cl₂F₂N₃O₄

MW 616.49

InChIKey TVTXCJFHQKSQQM-ITJNHIRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.37

logP 7.34068

PSA 111.45

MR 160.354

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.06845

PM7_Total_Energy_ev -7403.30935

PM7_Electronic_Energy_ev -75550.76816

PM7_Dipole_Debye 1.70733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -1.015

PM7_COSMO_Area_square_ang 527.42

PM7_COSMO_Volue_cubic_ang 702.09

PM7_Electron_Affinity_ev 1.015

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -5.051

PM7_Electronigativity_ev 5.051

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 3.1606294598612488

OPENEYE_Name 4-[[(2~{R},3~{S},4~{R},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

SMILES C(#N)C1(C(C(NC1CC(C)(C)C)C(=O)Nc2ccc(cc2OC)C(=O)O)c3cccc(c3F)Cl)c4ccc(cc4F)Cl

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/f/h37,40H

InChI_3D 1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1

AuxInfo 1/1/N:26,27,28,29,2,4,7,3,8,5,6,9,10,30,1,11,18,12,13,19,16,14,15,24,22,17,23,21,20,31,25,41,42,39,40,32,34,33,36,35,37,38/E:(1,2,3)(40,41)/F:26,27,28,29,2,4,7,3,8,5,6,9,10,30,1,11,18,12,13,19,16,14,15,24,22,17,23,21,20,31,25,41,42,39,40,32,34,33,36,37,35,38/E:(1,2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;d3;s2;d5;;;s3d9;s4;s5;s6;s9d14;s10d13;d12;s8d10;d7s17;s11;;s12;s21s22;;s1s13s22s24;;;;;s24;s26s27s28s30;t1;s23s24;s14s21;d20;d21;s20;s15s29;s16;s17;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;s34;s37;/rC:.8962,-.9944,0;-.528,-3.3239,0;-2.6729,-1.4362,0;-.6273,-2.3288,0;3.3809,.3774,0;-2.1742,-.5694,0;.3894,-3.7349,0;4.3638,.1669,0;-4.1793,-.5752,0;4.0003,-1.5296,0;-3.6729,-1.4435,0;.1814,-1.7406,0;2.7127,-.3666,0;-2.6806,.2989,0;-3.6857,.3004,0;3.0174,-1.3191,0;1.0987,-2.1516,0;4.6785,-.7877,0;1.2074,-3.1508,0;-4.1679,-2.3124,0;-.8077,1.8171,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;-5.1895,1.1599,0;1.8142,1.8173,0;2.3151,2.6828,0;.7908,-1.9889,0;.5008,1.5426,0;-1.8077,1.8157,0;-3.6628,-3.1755,0;-.309,2.6838,0;-5.1678,-2.3182,0;-4.1895,1.1643,0;2.346,-2.0602,0;1.9074,-1.5633,0;5.6563,-.9972,0;2.12,-3.5597,0;-.9336,-3.6163,0;-2.421,-1.8681,0;-1.0836,-2.1244,0;3.2264,.853,0;-1.6742,-.568,0;.439,-4.2324,0;4.6978,.5389,0;-4.6793,-.5788,0;4.1526,-2.0059,0;-.4893,-.1031,0;-.7634,.7487,0;1.7697,.7476,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;-5.1873,.6599,0;-5.1917,1.6599,0;-5.6895,1.1577,0;1.3815,2.0678,0;2.247,1.5668,0;.5,2.0426,0;-2.0583,2.2483,0;-5.4153,-2.7527,0;

Duplicates DB12325

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12325.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12325.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12325.sdf

Formula	C₃₁H₂₉Cl₂F₂N₃O₄
MW	616.49
InChIKey	TVTXCJFHQKSQQM-ITJNHIRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.37
logP	7.34068
PSA	111.45
MR	160.354
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.06845
PM7_Total_Energy_ev	-7403.30935
PM7_Electronic_Energy_ev	-75550.76816
PM7_Dipole_Debye	1.70733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-1.015
PM7_COSMO_Area_square_ang	527.42
PM7_COSMO_Volue_cubic_ang	702.09
PM7_Electron_Affinity_ev	1.015
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-5.051
PM7_Electronigativity_ev	5.051
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	3.1606294598612488
OPENEYE_Name	4-[[(2~{R},3~{S},4~{R},5~{S})-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid
SMILES	C(#N)C1(C(C(NC1CC(C)(C)C)C(=O)Nc2ccc(cc2OC)C(=O)O)c3cccc(c3F)Cl)c4ccc(cc4F)Cl
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1N[C@H]([C@]([C@H]1c1cccc(c1F)Cl)(C#N)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/f/h37,40H
InChI_3D	1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1
AuxInfo	1/1/N:26,27,28,29,2,4,7,3,8,5,6,9,10,30,1,11,18,12,13,19,16,14,15,24,22,17,23,21,20,31,25,41,42,39,40,32,34,33,36,35,37,38/E:(1,2,3)(40,41)/F:26,27,28,29,2,4,7,3,8,5,6,9,10,30,1,11,18,12,13,19,16,14,15,24,22,17,23,21,20,31,25,41,42,39,40,32,34,33,36,37,35,38/E:(1,2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;;d3;s2;d5;;;s3d9;s4;s5;s6;s9d14;s10d13;d12;s8d10;d7s17;s11;;s12;s21s22;;s1s13s22s24;;;;;s24;s26s27s28s30;t1;s23s24;s14s21;d20;d21;s20;s15s29;s16;s17;s18;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s33;s34;s37;/rC:.8962,-.9944,0;-.528,-3.3239,0;-2.6729,-1.4362,0;-.6273,-2.3288,0;3.3809,.3774,0;-2.1742,-.5694,0;.3894,-3.7349,0;4.3638,.1669,0;-4.1793,-.5752,0;4.0003,-1.5296,0;-3.6729,-1.4435,0;.1814,-1.7406,0;2.7127,-.3666,0;-2.6806,.2989,0;-3.6857,.3004,0;3.0174,-1.3191,0;1.0987,-2.1516,0;4.6785,-.7877,0;1.2074,-3.1508,0;-4.1679,-2.3124,0;-.8077,1.8171,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.8161,3.5483,0;3.1806,2.1819,0;1.4497,3.1837,0;-5.1895,1.1599,0;1.8142,1.8173,0;2.3151,2.6828,0;.7908,-1.9889,0;.5008,1.5426,0;-1.8077,1.8157,0;-3.6628,-3.1755,0;-.309,2.6838,0;-5.1678,-2.3182,0;-4.1895,1.1643,0;2.346,-2.0602,0;1.9074,-1.5633,0;5.6563,-.9972,0;2.12,-3.5597,0;-.9336,-3.6163,0;-2.421,-1.8681,0;-1.0836,-2.1244,0;3.2264,.853,0;-1.6742,-.568,0;.439,-4.2324,0;4.6978,.5389,0;-4.6793,-.5788,0;4.1526,-2.0059,0;-.4893,-.1031,0;-.7634,.7487,0;1.7697,.7476,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.7001,3.6165,0;1.1992,2.751,0;1.0169,3.4342,0;-5.1873,.6599,0;-5.1917,1.6599,0;-5.6895,1.1577,0;1.3815,2.0678,0;2.247,1.5668,0;.5,2.0426,0;-2.0583,2.2483,0;-5.4153,-2.7527,0;
Duplicates	DB12325
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12325.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12325.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12325.sdf