CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193445_p0 (2535942)

Formula C₄₄H₅₁N₉O₅S

MW 818

InChIKey PKJDUOKKYAXNLV-GMPCDCHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 116

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 14

HB_Donor 4

HB_Acceptor 9

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.67

logP 5.5578

PSA 205.25

MR 238.643

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.69034

PM7_Total_Energy_ev -9421.05547

PM7_Electronic_Energy_ev -116027.51805

PM7_Dipole_Debye 10.99366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.599

PM7_LUMO_Energy_ev -0.773

PM7_COSMO_Area_square_ang 773.57

PM7_COSMO_Volue_cubic_ang 989.79

PM7_Electron_Affinity_ev 0.773

PM7_Ionization_Energy_ev 8.599

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 2.805851776130846

OPENEYE_Name (2~{S},4~{R})-4-hydroxy-1-[(2~{S})-2-[[2-[4-[5-[6-(2-hydroxyphenyl)pyridazin-4-yl]-2-pyridyl]piperazin-1-yl]acetyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1ccc(c(c1)c2cc(cnn2)c3ccc(nc3)N4CCN(CC4)CC(=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)CN1CCN(CC1)c1ccc(cn1)c1cnnc(c1)c1ccccc1O

InChI 1/C44H51N9O5S/c1-27(29-10-12-30(13-11-29)40-28(2)46-26-59-40)48-42(57)36-21-33(54)24-53(36)43(58)41(44(3,4)5)49-39(56)25-51-16-18-52(19-17-51)38-15-14-31(22-45-38)32-20-35(50-47-23-32)34-8-6-7-9-37(34)55/h6-15,20,22-23,26-27,33,36,41,54-55H,16-19,21,24-25H2,1-5H3,(H,48,57)(H,49,56)/f/h48-49H

InChI_3D 1S/C44H51N9O5S/c1-27(29-10-12-30(13-11-29)40-28(2)46-26-59-40)48-42(57)36-21-33(54)24-53(36)43(58)41(44(3,4)5)49-39(56)25-51-16-18-52(19-17-51)38-15-14-31(22-45-38)32-20-35(50-47-23-32)34-8-6-7-9-37(34)55/h6-15,20,22-23,26-27,33,36,41,54-55H,16-19,21,24-25H2,1-5H3,(H,48,57)(H,49,56)/t27-,33+,36-,41+/m0/s1

AuxInfo 1/1/N:37,36,38,39,40,1,2,3,9,7,8,4,5,6,10,31,32,29,30,11,28,12,13,33,41,14,42,23,19,15,16,18,35,17,21,34,20,24,27,22,43,25,26,44,45,47,46,52,53,48,51,49,50,58,57,56,54,55,59/E:(3,4,5)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2;d6;;;;;s4d5;s6d12;d3;d11s13s16;s7d8;d9s17;s11s17;s15;d22;s10;;;;;;;s29;s30;;s25s28;s28s33;s23;;;;;s27;s19s37;s26;s38s39s40s43;s12d24;d13;d14s23;d21s46;s24s29s30;s26s33s34;s31s32s41;s25s42;s27s43;d25;d26;d27;s20;s35;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s43;s52;s53;s57;s58;/rC:5.1941,2.0013,0;6.0637,1.5076,0;4.3288,1.5,0;-12.0733,-.7674,0;-10.4848,-1.4651,0;;-11.6691,.1529,0;-10.0806,-.5447,0;6.0682,.5024,0;-.8675,.4975,0;2.5982,.4974,0;.8675,1.5027,0;1.7286,-1.0037,0;-12.0429,-4.0989,0;-11.4791,-1.5718,0;.8675,.4975,0;4.3332,.4948,0;1.7328,-.0038,0;-10.6707,.269,0;5.2029,-.0091,0;3.4679,-.0064,0;-11.8812,-2.4874,0;-12.8589,-2.6973,0;-.8675,1.5027,0;-8.571,2.8964,0;-6.5817,4.6249,0;-5.2138,3.995,0;-9.1221,4.1143,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-8.1762,5.4318,0;-8.1689,3.812,0;-9.1265,5.1158,0;-13.6043,-2.0306,0;-9.0515,1.4692,0;-5.0894,7.2274,0;-6.4543,6.8574,0;-4.7193,5.8625,0;-4.3463,3.4975,0;-9.9671,1.8713,0;-6.0843,5.4924,0;-5.5868,6.3599,0;0,2.0104,0;2.5983,-1.5076,0;-12.9589,-3.6937,0;3.4722,-1.0114,0;-1.735,2.0001,0;-7.5817,4.622,0;-3.4788,3.0001,0;-9.565,2.7869,0;-5.2168,4.995,0;-7.9791,2.0904,0;-6.0792,3.7604,0;-6.0784,3.4924,0;5.2073,-1.0091,0;-9.5008,6.8253,0;-11.374,-3.3495,0;5.1919,2.5013,0;6.4953,1.7601,0;3.895,1.7487,0;-12.5702,-.8229,0;-10.1894,-1.8685,0;0,-.5,0;-11.9663,.5551,0;-9.5834,-.4914,0;6.503,.2556,0;-1.3001,.2469,0;2.5982,.9974,0;1.3012,1.7514,0;1.2949,-1.2525,0;-11.9373,-4.5876,0;-9.6196,4.1639,0;-9.223,3.6246,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;-7.7445,5.6842,0;-8.3824,5.8873,0;-7.7351,3.5634,0;-9.6235,5.0609,0;-13.9376,-2.4033,0;-13.271,-1.658,0;-13.977,-1.6973,0;-8.8504,1.927,0;-9.2525,1.0114,0;-8.5937,1.2681,0;-4.6556,6.9787,0;-5.5231,7.4761,0;-4.8407,7.6612,0;-6.2056,7.2911,0;-6.7031,6.4236,0;-6.8881,7.1061,0;-4.9681,5.4287,0;-4.4706,6.2962,0;-4.2856,5.6138,0;-4.5951,3.0638,0;-4.0976,3.9313,0;-10.4249,2.0723,0;-6.518,5.7411,0;-9.8609,3.1899,0;-4.7845,5.2463,0;5.6414,-1.2572,0;-9.9773,6.9769,0;

Duplicates CHEMBL5193445_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p0.sdf

Formula	C₄₄H₅₁N₉O₅S
MW	818
InChIKey	PKJDUOKKYAXNLV-GMPCDCHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	116
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	14
HB_Donor	4
HB_Acceptor	9
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.67
logP	5.5578
PSA	205.25
MR	238.643
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.69034
PM7_Total_Energy_ev	-9421.05547
PM7_Electronic_Energy_ev	-116027.51805
PM7_Dipole_Debye	10.99366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.599
PM7_LUMO_Energy_ev	-0.773
PM7_COSMO_Area_square_ang	773.57
PM7_COSMO_Volue_cubic_ang	989.79
PM7_Electron_Affinity_ev	0.773
PM7_Ionization_Energy_ev	8.599
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	2.805851776130846
OPENEYE_Name	(2~{S},4~{R})-4-hydroxy-1-[(2~{S})-2-[[2-[4-[5-[6-(2-hydroxyphenyl)pyridazin-4-yl]-2-pyridyl]piperazin-1-yl]acetyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)c2cc(cnn2)c3ccc(nc3)N4CCN(CC4)CC(=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)CN1CCN(CC1)c1ccc(cn1)c1cnnc(c1)c1ccccc1O
InChI	1/C44H51N9O5S/c1-27(29-10-12-30(13-11-29)40-28(2)46-26-59-40)48-42(57)36-21-33(54)24-53(36)43(58)41(44(3,4)5)49-39(56)25-51-16-18-52(19-17-51)38-15-14-31(22-45-38)32-20-35(50-47-23-32)34-8-6-7-9-37(34)55/h6-15,20,22-23,26-27,33,36,41,54-55H,16-19,21,24-25H2,1-5H3,(H,48,57)(H,49,56)/f/h48-49H
InChI_3D	1S/C44H51N9O5S/c1-27(29-10-12-30(13-11-29)40-28(2)46-26-59-40)48-42(57)36-21-33(54)24-53(36)43(58)41(44(3,4)5)49-39(56)25-51-16-18-52(19-17-51)38-15-14-31(22-45-38)32-20-35(50-47-23-32)34-8-6-7-9-37(34)55/h6-15,20,22-23,26-27,33,36,41,54-55H,16-19,21,24-25H2,1-5H3,(H,48,57)(H,49,56)/t27-,33+,36-,41+/m0/s1
AuxInfo	1/1/N:37,36,38,39,40,1,2,3,9,7,8,4,5,6,10,31,32,29,30,11,28,12,13,33,41,14,42,23,19,15,16,18,35,17,21,34,20,24,27,22,43,25,26,44,45,47,46,52,53,48,51,49,50,58,57,56,54,55,59/E:(3,4,5)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2;d6;;;;;s4d5;s6d12;d3;d11s13s16;s7d8;d9s17;s11s17;s15;d22;s10;;;;;;;s29;s30;;s25s28;s28s33;s23;;;;;s27;s19s37;s26;s38s39s40s43;s12d24;d13;d14s23;d21s46;s24s29s30;s26s33s34;s31s32s41;s25s42;s27s43;d25;d26;d27;s20;s35;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s43;s52;s53;s57;s58;/rC:5.1941,2.0013,0;6.0637,1.5076,0;4.3288,1.5,0;-12.0733,-.7674,0;-10.4848,-1.4651,0;;-11.6691,.1529,0;-10.0806,-.5447,0;6.0682,.5024,0;-.8675,.4975,0;2.5982,.4974,0;.8675,1.5027,0;1.7286,-1.0037,0;-12.0429,-4.0989,0;-11.4791,-1.5718,0;.8675,.4975,0;4.3332,.4948,0;1.7328,-.0038,0;-10.6707,.269,0;5.2029,-.0091,0;3.4679,-.0064,0;-11.8812,-2.4874,0;-12.8589,-2.6973,0;-.8675,1.5027,0;-8.571,2.8964,0;-6.5817,4.6249,0;-5.2138,3.995,0;-9.1221,4.1143,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-8.1762,5.4318,0;-8.1689,3.812,0;-9.1265,5.1158,0;-13.6043,-2.0306,0;-9.0515,1.4692,0;-5.0894,7.2274,0;-6.4543,6.8574,0;-4.7193,5.8625,0;-4.3463,3.4975,0;-9.9671,1.8713,0;-6.0843,5.4924,0;-5.5868,6.3599,0;0,2.0104,0;2.5983,-1.5076,0;-12.9589,-3.6937,0;3.4722,-1.0114,0;-1.735,2.0001,0;-7.5817,4.622,0;-3.4788,3.0001,0;-9.565,2.7869,0;-5.2168,4.995,0;-7.9791,2.0904,0;-6.0792,3.7604,0;-6.0784,3.4924,0;5.2073,-1.0091,0;-9.5008,6.8253,0;-11.374,-3.3495,0;5.1919,2.5013,0;6.4953,1.7601,0;3.895,1.7487,0;-12.5702,-.8229,0;-10.1894,-1.8685,0;0,-.5,0;-11.9663,.5551,0;-9.5834,-.4914,0;6.503,.2556,0;-1.3001,.2469,0;2.5982,.9974,0;1.3012,1.7514,0;1.2949,-1.2525,0;-11.9373,-4.5876,0;-9.6196,4.1639,0;-9.223,3.6246,0;-1.2427,2.9139,0;-1.5651,3.4703,0;-2.9181,1.1109,0;-2.2749,1.1137,0;-2.2861,3.8835,0;-2.9282,3.8834,0;-3.963,2.0787,0;-3.6388,1.5245,0;-7.7445,5.6842,0;-8.3824,5.8873,0;-7.7351,3.5634,0;-9.6235,5.0609,0;-13.9376,-2.4033,0;-13.271,-1.658,0;-13.977,-1.6973,0;-8.8504,1.927,0;-9.2525,1.0114,0;-8.5937,1.2681,0;-4.6556,6.9787,0;-5.5231,7.4761,0;-4.8407,7.6612,0;-6.2056,7.2911,0;-6.7031,6.4236,0;-6.8881,7.1061,0;-4.9681,5.4287,0;-4.4706,6.2962,0;-4.2856,5.6138,0;-4.5951,3.0638,0;-4.0976,3.9313,0;-10.4249,2.0723,0;-6.518,5.7411,0;-9.8609,3.1899,0;-4.7845,5.2463,0;5.6414,-1.2572,0;-9.9773,6.9769,0;
Duplicates	CHEMBL5193445_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p0.sdf