CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187542_p7 (2529465)

Formula C₃₇H₄₀Cl₂FN₄O₄

MW 694.65

InChIKey RGOPJRLSQNNTHX-NTYGXZMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.46

logP 7.0508

PSA 121.74

MR 192.758

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.18539

PM7_Total_Energy_ev -7998.37524

PM7_Electronic_Energy_ev -92478.05309

PM7_Dipole_Debye 52.15722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -5.434

PM7_COSMO_Area_square_ang 619.68

PM7_COSMO_Volue_cubic_ang 830.16

PM7_Electron_Affinity_ev 5.434

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 3.07

PM7_Global_Hardness_ev 1.535

PM7_Global_Softness_ev 0.6514657980456026

PM7_Chemical_Potential_ev -6.969

PM7_Electronigativity_ev 6.969

PM7_Back_Donation_Energy_ev -0.38375

PM7_Electrophilicity_ev 15.81985700325733

OPENEYE_Name 4-[[(2~{R},3~{R},4~{S},5~{S})-4-(4-chloro-2-fluoro-phenyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-4-[(4-pyridylmethylammonio)methyl]pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate

SMILES c1cc(c(cc1C(=O)[O-])OC)NC(=O)C2C(C(C([NH2+]2)CC(C)(C)C)(c3ccc(cc3F)Cl)C[NH2+]Cc4ccncc4)c5ccc(cc5)Cl

Canonical_SMILES COc1cc(ccc1NC(=O)[C@@H]1[NH2+][C@H]([C@]([C@H]1c1ccc(cc1)Cl)(C[NH2+]Cc1ccncc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O

InChI 1/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(27-11-10-26(39)18-28(27)40,21-42-20-22-13-15-41-16-14-22)32(23-5-8-25(38)9-6-23)33(44-31)34(45)43-29-12-7-24(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/p+1/fC37H40Cl2FN4O4/h42-44H/q+1

InChI_3D 1S/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(27-11-10-26(39)18-28(27)40,21-42-20-22-13-15-41-16-14-22)32(23-5-8-25(38)9-6-23)33(44-31)34(45)43-29-12-7-24(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/p+2/t31-,32-,33+,37-/m0/s1

AuxInfo 1/1/N:30,31,32,33,2,3,1,6,7,8,4,5,9,10,13,14,11,12,35,34,36,18,16,15,22,23,17,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,42,44,45/E:(1,2,3)(5,6)(8,9)(13,14)(15,16)(46,47)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOO-OFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;;;;d9;s10;s1d11;s2d3;s4;s9d10;s5;s11d19;s12d17;s6d7;s8d12;s15;;s16;s25s26;;s17s26s28;;;;;s18;s28;s29;s30s31s32s35;s13d14;s27s28;s19s25;s34s36;d24;d25;s24;s20s33;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;s41;s39;s41;/rC:-4.7288,-9.9255,0;1.9162,-7.4299,0;.3311,-8.1353,0;2.3264,-5.3759,0;-3.9877,-9.254,0;2.3249,-8.3482,0;.7398,-9.0537,0;3.326,-5.2701,0;-.8675,.4975,0;.8675,.4975,0;-5.8975,-8.6429,0;3.1432,-3.5447,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6826,-9.6249,0;.9214,-7.3281,0;1.7403,-4.5657,0;;-4.2026,-8.2721,0;-5.1585,-7.9615,0;2.1436,-3.6506,0;1.7388,-9.1648,0;3.7395,-4.3539,0;-6.4207,-10.2995,0;-1.9536,-7.4033,0;.2098,-5.7293,0;-.6567,-6.2284,0;-.996,-4.6445,0;0,-4.75,0;-4.5631,-3.4876,0;-3.9204,-4.7474,0;-3.3034,-2.8449,0;-6.3252,-6.6813,0;0,-1,0;-2.6606,-4.1046,0;0,-3,0;-3.6119,-3.7961,0;0,2.0104,0;-1.4035,-5.5627,0;-2.9056,-7.0972,0;0,-2,0;-6.2056,-11.2761,0;-1.7427,-8.3808,0;-7.3741,-9.9976,0;-5.3723,-6.9847,0;1.554,-2.8429,0;2.1454,-10.0784,0;4.7339,-4.2486,0;-4.6219,-10.4139,0;2.2096,-7.025,0;-.1661,-8.0823,0;2.1227,-5.8326,0;-3.5115,-9.4064,0;2.8223,-8.3991,0;.4447,-9.4573,0;3.619,-5.6752,0;-1.3001,.2469,0;1.3001,.2469,0;-6.3743,-8.4927,0;3.3449,-3.0872,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6852,-5.5744,0;-.3624,-6.6326,0;-.892,-4.1554,0;-4.4088,-3.012,0;-4.7173,-3.9632,0;-5.0387,-3.3334,0;-4.396,-4.5931,0;-3.4448,-4.9016,0;-4.0746,-5.223,0;-2.8278,-2.9992,0;-3.779,-2.6907,0;-3.1491,-2.3693,0;-6.4768,-7.1578,0;-6.1735,-6.2049,0;-6.8016,-6.5297,0;-.5,-1,0;.5,-1,0;-2.5064,-3.629,0;-2.8149,-4.5802,0;.5,-3,0;-.5,-3,0;-1.6958,-5.9684,0;-3.011,-6.6084,0;-.5,-2,0;-1.8371,-5.3138,0;.5,-2,0;

Duplicates CHEMBL5187542_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p7.sdf

Formula	C₃₇H₄₀Cl₂FN₄O₄
MW	694.65
InChIKey	RGOPJRLSQNNTHX-NTYGXZMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.46
logP	7.0508
PSA	121.74
MR	192.758
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.18539
PM7_Total_Energy_ev	-7998.37524
PM7_Electronic_Energy_ev	-92478.05309
PM7_Dipole_Debye	52.15722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-5.434
PM7_COSMO_Area_square_ang	619.68
PM7_COSMO_Volue_cubic_ang	830.16
PM7_Electron_Affinity_ev	5.434
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	3.07
PM7_Global_Hardness_ev	1.535
PM7_Global_Softness_ev	0.6514657980456026
PM7_Chemical_Potential_ev	-6.969
PM7_Electronigativity_ev	6.969
PM7_Back_Donation_Energy_ev	-0.38375
PM7_Electrophilicity_ev	15.81985700325733
OPENEYE_Name	4-[[(2~{R},3~{R},4~{S},5~{S})-4-(4-chloro-2-fluoro-phenyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-4-[(4-pyridylmethylammonio)methyl]pyrrolidin-1-ium-2-carbonyl]amino]-3-methoxy-benzoate
SMILES	c1cc(c(cc1C(=O)[O-])OC)NC(=O)C2C(C(C([NH2+]2)CC(C)(C)C)(c3ccc(cc3F)Cl)C[NH2+]Cc4ccncc4)c5ccc(cc5)Cl
Canonical_SMILES	COc1cc(ccc1NC(=O)[C@@H]1[NH2+][C@H]([C@]([C@H]1c1ccc(cc1)Cl)(C[NH2+]Cc1ccncc1)c1ccc(cc1F)Cl)CC(C)(C)C)C(=O)O
InChI	1/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(27-11-10-26(39)18-28(27)40,21-42-20-22-13-15-41-16-14-22)32(23-5-8-25(38)9-6-23)33(44-31)34(45)43-29-12-7-24(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/p+1/fC37H40Cl2FN4O4/h42-44H/q+1
InChI_3D	1S/C37H39Cl2FN4O4/c1-36(2,3)19-31-37(27-11-10-26(39)18-28(27)40,21-42-20-22-13-15-41-16-14-22)32(23-5-8-25(38)9-6-23)33(44-31)34(45)43-29-12-7-24(35(46)47)17-30(29)48-4/h5-18,31-33,42,44H,19-21H2,1-4H3,(H,43,45)(H,46,47)/p+2/t31-,32-,33+,37-/m0/s1
AuxInfo	1/1/N:30,31,32,33,2,3,1,6,7,8,4,5,9,10,13,14,11,12,35,34,36,18,16,15,22,23,17,21,19,20,28,26,27,25,24,37,29,47,48,46,38,41,40,39,43,42,44,45/E:(1,2,3)(5,6)(8,9)(13,14)(15,16)(46,47)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NN+OOO-OFClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s3;d4;;;;;d9;s10;s1d11;s2d3;s4;s9d10;s5;s11d19;s12d17;s6d7;s8d12;s15;;s16;s25s26;;s17s26s28;;;;;s18;s28;s29;s30s31s32s35;s13d14;s27s28;s19s25;s34s36;d24;d25;s24;s20s33;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s39;s40;s41;s39;s41;/rC:-4.7288,-9.9255,0;1.9162,-7.4299,0;.3311,-8.1353,0;2.3264,-5.3759,0;-3.9877,-9.254,0;2.3249,-8.3482,0;.7398,-9.0537,0;3.326,-5.2701,0;-.8675,.4975,0;.8675,.4975,0;-5.8975,-8.6429,0;3.1432,-3.5447,0;-.8675,1.5027,0;.8675,1.5027,0;-5.6826,-9.6249,0;.9214,-7.3281,0;1.7403,-4.5657,0;;-4.2026,-8.2721,0;-5.1585,-7.9615,0;2.1436,-3.6506,0;1.7388,-9.1648,0;3.7395,-4.3539,0;-6.4207,-10.2995,0;-1.9536,-7.4033,0;.2098,-5.7293,0;-.6567,-6.2284,0;-.996,-4.6445,0;0,-4.75,0;-4.5631,-3.4876,0;-3.9204,-4.7474,0;-3.3034,-2.8449,0;-6.3252,-6.6813,0;0,-1,0;-2.6606,-4.1046,0;0,-3,0;-3.6119,-3.7961,0;0,2.0104,0;-1.4035,-5.5627,0;-2.9056,-7.0972,0;0,-2,0;-6.2056,-11.2761,0;-1.7427,-8.3808,0;-7.3741,-9.9976,0;-5.3723,-6.9847,0;1.554,-2.8429,0;2.1454,-10.0784,0;4.7339,-4.2486,0;-4.6219,-10.4139,0;2.2096,-7.025,0;-.1661,-8.0823,0;2.1227,-5.8326,0;-3.5115,-9.4064,0;2.8223,-8.3991,0;.4447,-9.4573,0;3.619,-5.6752,0;-1.3001,.2469,0;1.3001,.2469,0;-6.3743,-8.4927,0;3.3449,-3.0872,0;-1.3012,1.7514,0;1.3012,1.7514,0;.6852,-5.5744,0;-.3624,-6.6326,0;-.892,-4.1554,0;-4.4088,-3.012,0;-4.7173,-3.9632,0;-5.0387,-3.3334,0;-4.396,-4.5931,0;-3.4448,-4.9016,0;-4.0746,-5.223,0;-2.8278,-2.9992,0;-3.779,-2.6907,0;-3.1491,-2.3693,0;-6.4768,-7.1578,0;-6.1735,-6.2049,0;-6.8016,-6.5297,0;-.5,-1,0;.5,-1,0;-2.5064,-3.629,0;-2.8149,-4.5802,0;.5,-3,0;-.5,-3,0;-1.6958,-5.9684,0;-3.011,-6.6084,0;-.5,-2,0;-1.8371,-5.3138,0;.5,-2,0;
Duplicates	CHEMBL5187542_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187542_p7.sdf