CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189308 (2531374)

Formula C₄₅H₅₁N₇O₅S

MW 802

InChIKey REZOVJBTULNVIF-GMPCDCHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 58

Number_Rings 7

Number_Bonds 115

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.58

logP 7.3193

PSA 189.12

MR 234.037

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.59802

PM7_Total_Energy_ev -9172.12295

PM7_Electronic_Energy_ev -120372.9986

PM7_Dipole_Debye 11.17031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.093

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 684.04

PM7_COSMO_Volue_cubic_ang 989.07

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.093

PM7_Energy_Gap_ev 7.113

PM7_Global_Hardness_ev 3.5565

PM7_Global_Softness_ev 0.2811753128075355

PM7_Chemical_Potential_ev -4.5365

PM7_Electronigativity_ev 4.5365

PM7_Back_Donation_Energy_ev -0.889125

PM7_Electrophilicity_ev 2.8932703852101787

OPENEYE_Name ~{N}-[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]-1-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidine-4-carboxamide

SMILES c1ccc(c(c1)c2cc(cnn2)c3ccc(cc3)N4CCC(CC4)C(=O)NC(C(=O)N5CC(CC5C(=O)NC(c6ccc(cc6)c7c(ncs7)C)C)O)C(C)(C)C)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)C1CCN(CC1)c1ccc(cc1)c1cnnc(c1)c1ccccc1O

InChI 1/C45H51N7O5S/c1-27(29-10-12-31(13-11-29)40-28(2)46-26-58-40)48-43(56)38-23-35(53)25-52(38)44(57)41(45(3,4)5)49-42(55)32-18-20-51(21-19-32)34-16-14-30(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)54/h6-17,22,24,26-27,32,35,38,41,53-54H,18-21,23,25H2,1-5H3,(H,48,56)(H,49,55)/f/h48-49H

InChI_3D 1S/C45H51N7O5S/c1-27(29-10-12-31(13-11-29)40-28(2)46-26-58-40)48-43(56)38-23-35(53)25-52(38)44(57)41(45(3,4)5)49-42(55)32-18-20-51(21-19-32)34-16-14-30(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)54/h6-17,22,24,26-27,32,35,38,41,53-54H,18-21,23,25H2,1-5H3,(H,48,56)(H,49,55)/t27-,35+,38-,41+/m0/s1

AuxInfo 1/1/N:39,38,40,41,42,1,2,3,12,8,9,4,5,6,7,10,11,29,30,32,33,13,31,14,34,15,43,25,20,16,17,35,19,21,37,18,23,36,22,24,44,26,27,28,45,47,46,51,52,48,49,50,57,56,53,54,55,58/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;;;s6d7;s4d5;d3;d13s14s16;s8d9;s10d11;d12s18;s13s18;s17;d24;;;;;;;s29;s30;;s26s29s30;s27s31;s31s34;s25;;;;;s20s39;s28;s40s41s42s44;d14;d15s25;d23s46;s21s32s33;s28s34s36;s27s43;s26s44;d26;d27;d28;s22;s37;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s44;s51;s52;s56;s57;/rC:-2.6026,1.4924,0;-2.6113,2.4924,0;-1.735,.9949,0;8.5514,-12.3303,0;8.667,-14.0614,0;1.7349,-1.9951,0;-.0001,-1.9951,0;7.5484,-12.3973,0;7.6641,-14.1284,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.7437,3.0001,0;;1.7348,0,0;11.6071,-12.4945,0;.8674,-1.4976,0;9.1056,-13.1627,0;-.8675,1.5026,0;.8674,-.4976,0;7.0997,-13.2967,0;.8674,-3.508,0;-.8674,2.5077,0;0,1.0051,0;10.1034,-13.096,0;10.7415,-13.866,0;1.991,-7.8601,0;4.3895,-11.9745,0;3.0568,-8.924,0;-.0001,-6.0209,0;1.7349,-6.0209,0;5.2719,-10.2684,0;-.0001,-5.0157,0;1.7349,-5.0157,0;4.8306,-8.7076,0;.8674,-6.5184,0;4.2728,-10.2283,0;5.6168,-9.3281,0;10.4949,-14.8351,0;4.3558,-13.4801,0;.7568,-10.8502,0;2.1655,-10.9748,0;.8814,-9.4415,0;5.3536,-13.4134,0;2.2901,-9.5661,0;1.5234,-10.2081,0;1.7348,1.0051,0;11.6712,-13.4941,0;.8674,1.5126,0;.8674,-4.508,0;3.9961,-9.267,0;5.2869,-12.4156,0;1.6481,-8.7994,0;2.976,-7.6874,0;3.5587,-12.5311,0;2.8841,-7.9391,0;-.0043,3.0128,0;6.5502,-7.8479,0;10.6335,-12.2478,0;-3.0341,1.2399,0;-3.0461,2.7392,0;-1.7329,.4949,0;8.7726,-11.8819,0;8.9459,-14.4764,0;2.1675,-1.7445,0;-.4328,-1.7445,0;7.2713,-11.9811,0;7.4448,-14.5778,0;2.1686,-3.249,0;-.4338,-3.249,0;-1.7481,3.5,0;-.4327,-.2506,0;2.1675,-.2506,0;11.9917,-12.175,0;-.1702,-6.4911,0;-.4926,-5.9346,0;2.2274,-5.9346,0;1.905,-6.4911,0;5.7567,-10.391,0;5.2002,-10.7632,0;-.4923,-5.1035,0;-.173,-4.5465,0;1.9078,-4.5465,0;2.2271,-5.1035,0;4.5106,-8.3235,0;5.1794,-8.3494,0;.5464,-6.9017,0;3.7803,-10.3146,0;6.0655,-9.5488,0;10.9794,-14.9584,0;10.0103,-14.7118,0;10.3716,-15.3197,0;4.3224,-12.9812,0;4.3891,-13.9789,0;3.8569,-13.5134,0;.4357,-10.4669,0;.3734,-11.1712,0;1.0778,-11.2335,0;1.7821,-11.2958,0;2.5488,-10.6538,0;2.4865,-11.3581,0;1.2647,-9.1205,0;.4981,-9.7625,0;.5604,-9.0581,0;5.3869,-13.9123,0;2.6111,-9.9494,0;5.7023,-12.1373,0;1.1556,-8.8858,0;-.0072,3.5128,0;7.0499,-7.8674,0;

Duplicates CHEMBL5189308

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189308.sdf

Formula	C₄₅H₅₁N₇O₅S
MW	802
InChIKey	REZOVJBTULNVIF-GMPCDCHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	58
Number_Rings	7
Number_Bonds	115
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.58
logP	7.3193
PSA	189.12
MR	234.037
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.59802
PM7_Total_Energy_ev	-9172.12295
PM7_Electronic_Energy_ev	-120372.9986
PM7_Dipole_Debye	11.17031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.093
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	684.04
PM7_COSMO_Volue_cubic_ang	989.07
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.093
PM7_Energy_Gap_ev	7.113
PM7_Global_Hardness_ev	3.5565
PM7_Global_Softness_ev	0.2811753128075355
PM7_Chemical_Potential_ev	-4.5365
PM7_Electronigativity_ev	4.5365
PM7_Back_Donation_Energy_ev	-0.889125
PM7_Electrophilicity_ev	2.8932703852101787
OPENEYE_Name	~{N}-[(1~{S})-1-[(2~{S},4~{R})-4-hydroxy-2-[[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]-1-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]piperidine-4-carboxamide
SMILES	c1ccc(c(c1)c2cc(cnn2)c3ccc(cc3)N4CCC(CC4)C(=O)NC(C(=O)N5CC(CC5C(=O)NC(c6ccc(cc6)c7c(ncs7)C)C)O)C(C)(C)C)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)C1CCN(CC1)c1ccc(cc1)c1cnnc(c1)c1ccccc1O
InChI	1/C45H51N7O5S/c1-27(29-10-12-31(13-11-29)40-28(2)46-26-58-40)48-43(56)38-23-35(53)25-52(38)44(57)41(45(3,4)5)49-42(55)32-18-20-51(21-19-32)34-16-14-30(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)54/h6-17,22,24,26-27,32,35,38,41,53-54H,18-21,23,25H2,1-5H3,(H,48,56)(H,49,55)/f/h48-49H
InChI_3D	1S/C45H51N7O5S/c1-27(29-10-12-31(13-11-29)40-28(2)46-26-58-40)48-43(56)38-23-35(53)25-52(38)44(57)41(45(3,4)5)49-42(55)32-18-20-51(21-19-32)34-16-14-30(15-17-34)33-22-37(50-47-24-33)36-8-6-7-9-39(36)54/h6-17,22,24,26-27,32,35,38,41,53-54H,18-21,23,25H2,1-5H3,(H,48,56)(H,49,55)/t27-,35+,38-,41+/m0/s1
AuxInfo	1/1/N:39,38,40,41,42,1,2,3,12,8,9,4,5,6,7,10,11,29,30,32,33,13,31,14,34,15,43,25,20,16,17,35,19,21,37,18,23,36,22,24,44,26,27,28,45,47,46,51,52,48,49,50,57,56,53,54,55,58/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;;;s6d7;s4d5;d3;d13s14s16;s8d9;s10d11;d12s18;s13s18;s17;d24;;;;;;;s29;s30;;s26s29s30;s27s31;s31s34;s25;;;;;s20s39;s28;s40s41s42s44;d14;d15s25;d23s46;s21s32s33;s28s34s36;s27s43;s26s44;d26;d27;d28;s22;s37;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s44;s51;s52;s56;s57;/rC:-2.6026,1.4924,0;-2.6113,2.4924,0;-1.735,.9949,0;8.5514,-12.3303,0;8.667,-14.0614,0;1.7349,-1.9951,0;-.0001,-1.9951,0;7.5484,-12.3973,0;7.6641,-14.1284,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.7437,3.0001,0;;1.7348,0,0;11.6071,-12.4945,0;.8674,-1.4976,0;9.1056,-13.1627,0;-.8675,1.5026,0;.8674,-.4976,0;7.0997,-13.2967,0;.8674,-3.508,0;-.8674,2.5077,0;0,1.0051,0;10.1034,-13.096,0;10.7415,-13.866,0;1.991,-7.8601,0;4.3895,-11.9745,0;3.0568,-8.924,0;-.0001,-6.0209,0;1.7349,-6.0209,0;5.2719,-10.2684,0;-.0001,-5.0157,0;1.7349,-5.0157,0;4.8306,-8.7076,0;.8674,-6.5184,0;4.2728,-10.2283,0;5.6168,-9.3281,0;10.4949,-14.8351,0;4.3558,-13.4801,0;.7568,-10.8502,0;2.1655,-10.9748,0;.8814,-9.4415,0;5.3536,-13.4134,0;2.2901,-9.5661,0;1.5234,-10.2081,0;1.7348,1.0051,0;11.6712,-13.4941,0;.8674,1.5126,0;.8674,-4.508,0;3.9961,-9.267,0;5.2869,-12.4156,0;1.6481,-8.7994,0;2.976,-7.6874,0;3.5587,-12.5311,0;2.8841,-7.9391,0;-.0043,3.0128,0;6.5502,-7.8479,0;10.6335,-12.2478,0;-3.0341,1.2399,0;-3.0461,2.7392,0;-1.7329,.4949,0;8.7726,-11.8819,0;8.9459,-14.4764,0;2.1675,-1.7445,0;-.4328,-1.7445,0;7.2713,-11.9811,0;7.4448,-14.5778,0;2.1686,-3.249,0;-.4338,-3.249,0;-1.7481,3.5,0;-.4327,-.2506,0;2.1675,-.2506,0;11.9917,-12.175,0;-.1702,-6.4911,0;-.4926,-5.9346,0;2.2274,-5.9346,0;1.905,-6.4911,0;5.7567,-10.391,0;5.2002,-10.7632,0;-.4923,-5.1035,0;-.173,-4.5465,0;1.9078,-4.5465,0;2.2271,-5.1035,0;4.5106,-8.3235,0;5.1794,-8.3494,0;.5464,-6.9017,0;3.7803,-10.3146,0;6.0655,-9.5488,0;10.9794,-14.9584,0;10.0103,-14.7118,0;10.3716,-15.3197,0;4.3224,-12.9812,0;4.3891,-13.9789,0;3.8569,-13.5134,0;.4357,-10.4669,0;.3734,-11.1712,0;1.0778,-11.2335,0;1.7821,-11.2958,0;2.5488,-10.6538,0;2.4865,-11.3581,0;1.2647,-9.1205,0;.4981,-9.7625,0;.5604,-9.0581,0;5.3869,-13.9123,0;2.6111,-9.9494,0;5.7023,-12.1373,0;1.1556,-8.8858,0;-.0072,3.5128,0;7.0499,-7.8674,0;
Duplicates	CHEMBL5189308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189308.sdf