CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185371_p7 (2527155)

Formula C₃₈H₄₄ClN₅O₅S

MW 718.31

InChIKey QPGHMEFZZNASRS-BLHHPTNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 99

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.34

logP 5.919

PSA 154.28

MR 199.643

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.33051

PM7_Total_Energy_ev -8111.20547

PM7_Electronic_Energy_ev -101687.41505

PM7_Dipole_Debye 14.82951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.733

PM7_LUMO_Energy_ev -1.21

PM7_COSMO_Area_square_ang 588.78

PM7_COSMO_Volue_cubic_ang 869.39

PM7_Electron_Affinity_ev 1.21

PM7_Ionization_Energy_ev 7.733

PM7_Energy_Gap_ev 6.523

PM7_Global_Hardness_ev 3.2615

PM7_Global_Softness_ev 0.3066073892380806

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -0.815375

PM7_Electrophilicity_ev 3.065201939291737

OPENEYE_Name 4-[2-[(~{R})-[3-[[3-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-4,5,6,7-tetrahydrobenzothiophen-2-yl]carbamoyl]phenyl]methyl-(1-ethylpropyl)ammonio]ethyl-methyl-amino]-4-oxo-butanoate

SMILES c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)c4cnn(c4)c5ccc(cc5)Cl

Canonical_SMILES CCC([N@H+](Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(cc1)Cl)CCCC2)CCN(C(=O)CCC(=O)O)C)CC

InChI 1/C38H44ClN5O5S/c1-4-29(5-2)43(20-19-42(3)33(45)17-18-34(46)47)23-25-9-8-10-26(21-25)37(49)41-38-35(31-11-6-7-12-32(31)50-38)36(48)27-22-40-44(24-27)30-15-13-28(39)14-16-30/h8-10,13-16,21-22,24,29H,4-7,11-12,17-20,23H2,1-3H3,(H,41,49)(H,46,47)/f/h41,43H

InChI_3D 1S/C38H44ClN5O5S/c1-4-29(5-2)43(20-19-42(3)33(45)17-18-34(46)47)23-25-9-8-10-26(21-25)37(49)41-38-35(31-11-6-7-12-32(31)50-38)36(48)27-22-40-44(24-27)30-15-13-28(39)14-16-30/h8-10,13-16,21-22,24,29H,4-7,11-12,17-20,23H2,1-3H3,(H,41,49)(H,46,47)/p+1

AuxInfo 1/1/N:28,29,30,34,35,26,27,1,3,2,24,25,6,7,4,5,32,33,36,37,8,9,31,10,15,11,12,17,38,16,14,18,22,23,13,20,21,19,50,39,41,42,43,40,46,47,48,44,45,49/E:(1,2)(4,5)(13,14)(15,16)(46,47)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOO-SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;s2d8;s9d10;;s13;d3s8;s4d5;s6d7;d14;d13;s12s13;s11;;;s14;s18;s24;s25s26;;;;s15;s22;s23s32;s28;s29;;s36;s34s35;d9;s10s16s39;s19s21;s22s30s36;s31s37s38;d20;d21;d22;d23;s23;s18s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;s43;/rC:-4.3641,-3.6893,0;-3.369,-3.5903,0;-4.7754,-4.6065,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;-3.1923,-5.3164,0;-.3065,.9518,0;1.0015,0,0;-2.781,-4.3992,0;;.1208,-2.4079,0;1.1057,-2.6186,0;-4.1916,-5.4247,0;2.2648,1.2595,0;4.1777,1.8781,0;1.2097,-3.6202,0;-.3838,-3.2795,0;-.5888,-.8082,0;-1.7863,-4.2958,0;-8.156,-5.7117,0;-10.8934,-4.4842,0;1.9177,-2.035,0;2.1255,-4.0359,0;2.8325,-2.4405,0;2.9364,-3.4409,0;-3.0827,-7.8398,0;-5.2226,-10.1681,0;-8.8647,-7.2921,0;-4.9076,-7.0215,0;-9.0685,-5.3025,0;-9.9809,-4.8934,0;-3.9951,-7.4307,0;-4.8135,-9.2556,0;-7.1417,-7.1156,0;-6.2292,-7.5248,0;-4.4043,-8.3431,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-8.0541,-6.7065,0;-5.3168,-7.934,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-7.3454,-5.126,0;-11.704,-5.0698,0;-10.9953,-3.4894,0;.2891,-4.0286,0;5.1292,2.1857,0;-4.6563,-3.2836,0;-3.1644,-3.134,0;-5.2729,-4.656,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-2.8983,-5.7208,0;-.7821,1.1061,0;1.2949,-.4049,0;1.5591,-1.6866,0;2.1976,-1.6207,0;2.4854,-4.3829,0;1.8446,-4.4495,0;2.9532,-1.9553,0;3.3313,-2.4755,0;3.4169,-3.3028,0;3.1568,-3.8898,0;-3.2872,-8.2961,0;-2.8781,-7.3836,0;-2.6264,-8.0444,0;-5.6788,-9.9635,0;-4.7664,-10.3726,0;-5.4272,-10.6243,0;-9.1575,-6.8868,0;-8.5719,-7.6974,0;-9.27,-7.5849,0;-4.4514,-7.2261,0;-5.3638,-6.8169,0;-8.8639,-4.8463,0;-9.2731,-5.7588,0;-10.1855,-5.3496,0;-9.7764,-4.4371,0;-4.4514,-7.2261,0;-3.7905,-6.9744,0;-4.3572,-9.4602,0;-5.2697,-9.051,0;-6.9371,-6.6594,0;-7.3463,-7.5719,0;-6.4338,-7.981,0;-6.0246,-7.0686,0;-3.9481,-8.5477,0;-1.6719,-2.9779,0;-5.5213,-8.3902,0;

Duplicates CHEMBL5185371_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p7.sdf

Formula	C₃₈H₄₄ClN₅O₅S
MW	718.31
InChIKey	QPGHMEFZZNASRS-BLHHPTNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	99
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.34
logP	5.919
PSA	154.28
MR	199.643
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.33051
PM7_Total_Energy_ev	-8111.20547
PM7_Electronic_Energy_ev	-101687.41505
PM7_Dipole_Debye	14.82951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.733
PM7_LUMO_Energy_ev	-1.21
PM7_COSMO_Area_square_ang	588.78
PM7_COSMO_Volue_cubic_ang	869.39
PM7_Electron_Affinity_ev	1.21
PM7_Ionization_Energy_ev	7.733
PM7_Energy_Gap_ev	6.523
PM7_Global_Hardness_ev	3.2615
PM7_Global_Softness_ev	0.3066073892380806
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-0.815375
PM7_Electrophilicity_ev	3.065201939291737
OPENEYE_Name	4-[2-[(~{R})-[3-[[3-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-4,5,6,7-tetrahydrobenzothiophen-2-yl]carbamoyl]phenyl]methyl-(1-ethylpropyl)ammonio]ethyl-methyl-amino]-4-oxo-butanoate
SMILES	c1cc(cc(c1)C[NH+](CCN(C(=O)CCC(=O)[O-])C)C(CC)CC)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)c4cnn(c4)c5ccc(cc5)Cl
Canonical_SMILES	CCC([N@H+](Cc1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(cc1)Cl)CCCC2)CCN(C(=O)CCC(=O)O)C)CC
InChI	1/C38H44ClN5O5S/c1-4-29(5-2)43(20-19-42(3)33(45)17-18-34(46)47)23-25-9-8-10-26(21-25)37(49)41-38-35(31-11-6-7-12-32(31)50-38)36(48)27-22-40-44(24-27)30-15-13-28(39)14-16-30/h8-10,13-16,21-22,24,29H,4-7,11-12,17-20,23H2,1-3H3,(H,41,49)(H,46,47)/f/h41,43H
InChI_3D	1S/C38H44ClN5O5S/c1-4-29(5-2)43(20-19-42(3)33(45)17-18-34(46)47)23-25-9-8-10-26(21-25)37(49)41-38-35(31-11-6-7-12-32(31)50-38)36(48)27-22-40-44(24-27)30-15-13-28(39)14-16-30/h8-10,13-16,21-22,24,29H,4-7,11-12,17-20,23H2,1-3H3,(H,41,49)(H,46,47)/p+1
AuxInfo	1/1/N:28,29,30,34,35,26,27,1,3,2,24,25,6,7,4,5,32,33,36,37,8,9,31,10,15,11,12,17,38,16,14,18,22,23,13,20,21,19,50,39,41,42,43,40,46,47,48,44,45,49/E:(1,2)(4,5)(13,14)(15,16)(46,47)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOO-SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;;s2d8;s9d10;;s13;d3s8;s4d5;s6d7;d14;d13;s12s13;s11;;;s14;s18;s24;s25s26;;;;s15;s22;s23s32;s28;s29;;s36;s34s35;d9;s10s16s39;s19s21;s22s30s36;s31s37s38;d20;d21;d22;d23;s23;s18s19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s41;s43;/rC:-4.3641,-3.6893,0;-3.369,-3.5903,0;-4.7754,-4.6065,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;-3.1923,-5.3164,0;-.3065,.9518,0;1.0015,0,0;-2.781,-4.3992,0;;.1208,-2.4079,0;1.1057,-2.6186,0;-4.1916,-5.4247,0;2.2648,1.2595,0;4.1777,1.8781,0;1.2097,-3.6202,0;-.3838,-3.2795,0;-.5888,-.8082,0;-1.7863,-4.2958,0;-8.156,-5.7117,0;-10.8934,-4.4842,0;1.9177,-2.035,0;2.1255,-4.0359,0;2.8325,-2.4405,0;2.9364,-3.4409,0;-3.0827,-7.8398,0;-5.2226,-10.1681,0;-8.8647,-7.2921,0;-4.9076,-7.0215,0;-9.0685,-5.3025,0;-9.9809,-4.8934,0;-3.9951,-7.4307,0;-4.8135,-9.2556,0;-7.1417,-7.1156,0;-6.2292,-7.5248,0;-4.4043,-8.3431,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-8.0541,-6.7065,0;-5.3168,-7.934,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-7.3454,-5.126,0;-11.704,-5.0698,0;-10.9953,-3.4894,0;.2891,-4.0286,0;5.1292,2.1857,0;-4.6563,-3.2836,0;-3.1644,-3.134,0;-5.2729,-4.656,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-2.8983,-5.7208,0;-.7821,1.1061,0;1.2949,-.4049,0;1.5591,-1.6866,0;2.1976,-1.6207,0;2.4854,-4.3829,0;1.8446,-4.4495,0;2.9532,-1.9553,0;3.3313,-2.4755,0;3.4169,-3.3028,0;3.1568,-3.8898,0;-3.2872,-8.2961,0;-2.8781,-7.3836,0;-2.6264,-8.0444,0;-5.6788,-9.9635,0;-4.7664,-10.3726,0;-5.4272,-10.6243,0;-9.1575,-6.8868,0;-8.5719,-7.6974,0;-9.27,-7.5849,0;-4.4514,-7.2261,0;-5.3638,-6.8169,0;-8.8639,-4.8463,0;-9.2731,-5.7588,0;-10.1855,-5.3496,0;-9.7764,-4.4371,0;-4.4514,-7.2261,0;-3.7905,-6.9744,0;-4.3572,-9.4602,0;-5.2697,-9.051,0;-6.9371,-6.6594,0;-7.3463,-7.5719,0;-6.4338,-7.981,0;-6.0246,-7.0686,0;-3.9481,-8.5477,0;-1.6719,-2.9779,0;-5.5213,-8.3902,0;
Duplicates	CHEMBL5185371_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p7.sdf