CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193445_p7 (2535943)

Formula C₄₄H₅₂N₉O₅S

MW 819.01

InChIKey PKJDUOKKYAXNLV-ZFPJRKJDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 111

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 117

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 14

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.67

logP 5.772

PSA 206.45

MR 239.606

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.12924

PM7_Total_Energy_ev -9428.30684

PM7_Electronic_Energy_ev -112365.46552

PM7_Dipole_Debye 25.59663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.479

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 793.5

PM7_COSMO_Volue_cubic_ang 998.15

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 10.479

PM7_Energy_Gap_ev 6.671

PM7_Global_Hardness_ev 3.3355

PM7_Global_Softness_ev 0.299805126667666

PM7_Chemical_Potential_ev -7.1435

PM7_Electronigativity_ev 7.1435

PM7_Back_Donation_Energy_ev -0.833875

PM7_Electrophilicity_ev 7.649466684155299

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-ium-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)N4CC[NH+](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)C[NH+]1CCN(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)/p+1/fC44H52N9O5S/h48-49,51H/q+1

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)/p+1/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:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;/rC:5.1941,2.0013,0;6.0637,1.5076,0;4.3288,1.5,0;-10.7597,10.0014,0;-12.3167,9.2359,0;;-10.3162,9.0993,0;-11.8732,8.3338,0;6.0682,.5024,0;-.8675,.4975,0;2.5982,.4974,0;.8675,1.5027,0;1.7286,-1.0037,0;-13.3272,12.1244,0;-11.7577,10.0651,0;.8675,.4975,0;4.3332,.4948,0;1.7328,-.0038,0;-10.8707,8.2609,0;5.2029,-.0091,0;3.4679,-.0064,0;-12.1989,10.9625,0;-11.7295,11.8455,0;-.8675,1.5027,0;-8.3704,6.5751,0;-5.0624,6.9464,0;-4.422,5.5833,0;-7.3342,8.1924,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-5.7619,8.5907,0;-6.8,7.3472,0;-6.6924,8.9613,0;-10.7395,11.9861,0;-9.6574,5.7931,0;-2.2443,7.9753,0;-3.5267,8.5717,0;-2.8407,6.693,0;-4.0791,4.6439,0;-10.0986,6.6905,0;-4.123,7.2893,0;-3.1837,7.6323,0;0,2.0104,0;2.5983,-1.5076,0;-12.4272,12.5639,0;3.4722,-1.0114,0;-1.735,2.0001,0;-5.8291,7.5884,0;-3.4788,3.0001,0;-9.2012,7.1317,0;-3.78,6.35,0;-8.437,5.5773,0;-5.235,5.9614,0;-5.407,5.7559,0;5.2073,-1.0091,0;-5.8773,10.5098,0;-13.185,11.1301,0;5.1919,2.5013,0;6.4953,1.7601,0;3.895,1.7487,0;-10.482,10.4172,0;-12.8156,9.2699,0;0,-.5,0;-9.8172,9.0675,0;-12.1527,7.9192,0;6.503,.2556,0;-1.3001,.2469,0;2.5982,.9974,0;1.3012,1.7514,0;1.2949,-1.2525,0;-13.769,12.3585,0;-7.6828,8.5509,0;-7.7269,7.8829,0;-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;-5.2692,8.5057,0;-5.6262,9.0719,0;-6.6284,6.8776,0;-7.1079,9.2395,0;-10.8098,12.4812,0;-10.6692,11.4911,0;-10.2444,12.0564,0;-9.2087,6.0137,0;-10.1061,5.5725,0;-9.4368,5.3444,0;-2.0728,7.5056,0;-2.4158,8.445,0;-1.7747,8.1468,0;-3.9963,8.4002,0;-3.6982,9.0413,0;-3.057,8.7432,0;-3.3104,6.5215,0;-2.371,6.8645,0;-2.6692,6.2233,0;-4.5487,4.4725,0;-3.6094,4.8154,0;-10.5473,6.4699,0;-4.2945,7.759,0;-9.1679,7.6306,0;-3.2875,6.2637,0;5.6414,-1.2572,0;-6.144,10.9328,0;-3.9708,2.9109,0;

Duplicates CHEMBL5193445_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p7.sdf

Formula	C₄₄H₅₂N₉O₅S
MW	819.01
InChIKey	PKJDUOKKYAXNLV-ZFPJRKJDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	111
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	117
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	14
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.67
logP	5.772
PSA	206.45
MR	239.606
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.12924
PM7_Total_Energy_ev	-9428.30684
PM7_Electronic_Energy_ev	-112365.46552
PM7_Dipole_Debye	25.59663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.479
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	793.5
PM7_COSMO_Volue_cubic_ang	998.15
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	10.479
PM7_Energy_Gap_ev	6.671
PM7_Global_Hardness_ev	3.3355
PM7_Global_Softness_ev	0.299805126667666
PM7_Chemical_Potential_ev	-7.1435
PM7_Electronigativity_ev	7.1435
PM7_Back_Donation_Energy_ev	-0.833875
PM7_Electrophilicity_ev	7.649466684155299
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-ium-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)N4CC[NH+](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)C[NH+]1CCN(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)/p+1/fC44H52N9O5S/h48-49,51H/q+1
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)/p+1/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:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;/rC:5.1941,2.0013,0;6.0637,1.5076,0;4.3288,1.5,0;-10.7597,10.0014,0;-12.3167,9.2359,0;;-10.3162,9.0993,0;-11.8732,8.3338,0;6.0682,.5024,0;-.8675,.4975,0;2.5982,.4974,0;.8675,1.5027,0;1.7286,-1.0037,0;-13.3272,12.1244,0;-11.7577,10.0651,0;.8675,.4975,0;4.3332,.4948,0;1.7328,-.0038,0;-10.8707,8.2609,0;5.2029,-.0091,0;3.4679,-.0064,0;-12.1989,10.9625,0;-11.7295,11.8455,0;-.8675,1.5027,0;-8.3704,6.5751,0;-5.0624,6.9464,0;-4.422,5.5833,0;-7.3342,8.1924,0;-1.7352,3.0001,0;-2.5981,1.4952,0;-2.6071,3.5001,0;-3.4701,1.9952,0;-5.7619,8.5907,0;-6.8,7.3472,0;-6.6924,8.9613,0;-10.7395,11.9861,0;-9.6574,5.7931,0;-2.2443,7.9753,0;-3.5267,8.5717,0;-2.8407,6.693,0;-4.0791,4.6439,0;-10.0986,6.6905,0;-4.123,7.2893,0;-3.1837,7.6323,0;0,2.0104,0;2.5983,-1.5076,0;-12.4272,12.5639,0;3.4722,-1.0114,0;-1.735,2.0001,0;-5.8291,7.5884,0;-3.4788,3.0001,0;-9.2012,7.1317,0;-3.78,6.35,0;-8.437,5.5773,0;-5.235,5.9614,0;-5.407,5.7559,0;5.2073,-1.0091,0;-5.8773,10.5098,0;-13.185,11.1301,0;5.1919,2.5013,0;6.4953,1.7601,0;3.895,1.7487,0;-10.482,10.4172,0;-12.8156,9.2699,0;0,-.5,0;-9.8172,9.0675,0;-12.1527,7.9192,0;6.503,.2556,0;-1.3001,.2469,0;2.5982,.9974,0;1.3012,1.7514,0;1.2949,-1.2525,0;-13.769,12.3585,0;-7.6828,8.5509,0;-7.7269,7.8829,0;-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;-5.2692,8.5057,0;-5.6262,9.0719,0;-6.6284,6.8776,0;-7.1079,9.2395,0;-10.8098,12.4812,0;-10.6692,11.4911,0;-10.2444,12.0564,0;-9.2087,6.0137,0;-10.1061,5.5725,0;-9.4368,5.3444,0;-2.0728,7.5056,0;-2.4158,8.445,0;-1.7747,8.1468,0;-3.9963,8.4002,0;-3.6982,9.0413,0;-3.057,8.7432,0;-3.3104,6.5215,0;-2.371,6.8645,0;-2.6692,6.2233,0;-4.5487,4.4725,0;-3.6094,4.8154,0;-10.5473,6.4699,0;-4.2945,7.759,0;-9.1679,7.6306,0;-3.2875,6.2637,0;5.6414,-1.2572,0;-6.144,10.9328,0;-3.9708,2.9109,0;
Duplicates	CHEMBL5193445_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193445_p7.sdf