CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185371_p0 (2527154)

Formula C₃₈H₄₄ClN₅O₅S

MW 718.31

InChIKey QPGHMEFZZNASRS-WUAWEYLRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

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 6.63

logP 7.3361

PSA 153.08

MR 198.386

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.11199

PM7_Total_Energy_ev -8112.47703

PM7_Electronic_Energy_ev -95125.08832

PM7_Dipole_Debye 4.2059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 648.82

PM7_COSMO_Volue_cubic_ang 882.86

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 3.3909653019946995

OPENEYE_Name 4-[2-[[3-[[3-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-4,5,6,7-tetrahydrobenzothiophen-2-yl]carbamoyl]phenyl]methyl-(1-ethylpropyl)amino]ethyl-methyl-amino]-4-oxo-butanoic acid

SMILES c1cc(cc(c1)CN(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(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/h41,46H

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)

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:28,29,30,34,35,26,27,1,3,2,24,25,6,7,4,5,32,33,36,37,8,9,31,10,15,11,12,17,38,16,14,18,22,23,13,20,21,19,50,39,41,42,43,40,46,48,47,44,45,49/E:(1,2)(4,5)(13,14)(15,16)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s48;/rC:-4.1844,-5.4193,0;-3.1902,-5.3117,0;-4.7754,-4.6063,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;-3.372,-3.5861,0;-.3065,.9518,0;1.0015,0,0;-2.781,-4.3992,0;;.1208,-2.4079,0;1.1057,-2.6186,0;-4.3722,-3.6855,0;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;-3.3342,.7779,0;-2.1146,3.5189,0;1.9177,-2.035,0;2.1255,-4.0359,0;2.8325,-2.4405,0;2.9364,-3.4409,0;-7.4324,-3.2718,0;-6.7522,-.1835,0;-4.9167,1.482,0;-4.9602,-2.8766,0;-2.9277,1.6916,0;-2.5211,2.6052,0;-7.5372,-2.2773,0;-6.6475,-1.178,0;-4.7352,-.2405,0;-5.1417,-1.1541,0;-6.5427,-2.1725,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-4.3287,.6732,0;-5.5482,-2.0678,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-2.7462,-.0309,0;-2.7026,4.3278,0;-1.1201,3.6237,0;.2891,-4.0286,0;5.1292,2.1857,0;-4.387,-5.8764,0;-2.8962,-5.7161,0;-5.2725,-4.6601,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-3.1674,-3.1299,0;-.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;-7.9297,-3.3242,0;-6.9352,-3.2194,0;-7.38,-3.7691,0;-6.255,-.1312,0;-7.2495,-.2359,0;-6.8046,.3137,0;-4.5122,1.776,0;-5.3211,1.1881,0;-5.2106,1.8865,0;-4.5558,-2.5826,0;-5.3647,-3.1706,0;-2.4708,1.4883,0;-3.3845,1.8948,0;-2.978,2.8085,0;-2.0643,2.402,0;-7.5896,-1.7801,0;-8.0344,-2.3297,0;-7.1447,-1.2304,0;-6.1502,-1.1257,0;-4.2784,-.4437,0;-5.192,-.0372,0;-5.5985,-.9509,0;-4.6849,-1.3574,0;-6.4903,-2.6698,0;-1.6719,-2.9779,0;-.9169,4.0805,0;

Duplicates CHEMBL5185371_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p0.sdf

Formula	C₃₈H₄₄ClN₅O₅S
MW	718.31
InChIKey	QPGHMEFZZNASRS-WUAWEYLRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
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	6.63
logP	7.3361
PSA	153.08
MR	198.386
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.11199
PM7_Total_Energy_ev	-8112.47703
PM7_Electronic_Energy_ev	-95125.08832
PM7_Dipole_Debye	4.2059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	648.82
PM7_COSMO_Volue_cubic_ang	882.86
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	3.3909653019946995
OPENEYE_Name	4-[2-[[3-[[3-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-4,5,6,7-tetrahydrobenzothiophen-2-yl]carbamoyl]phenyl]methyl-(1-ethylpropyl)amino]ethyl-methyl-amino]-4-oxo-butanoic acid
SMILES	c1cc(cc(c1)CN(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(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/h41,46H
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)
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:28,29,30,34,35,26,27,1,3,2,24,25,6,7,4,5,32,33,36,37,8,9,31,10,15,11,12,17,38,16,14,18,22,23,13,20,21,19,50,39,41,42,43,40,46,48,47,44,45,49/E:(1,2)(4,5)(13,14)(15,16)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s48;/rC:-4.1844,-5.4193,0;-3.1902,-5.3117,0;-4.7754,-4.6063,0;2.4712,2.238,0;3.0051,.5871,0;3.4277,2.5473,0;3.9615,.8964,0;-3.372,-3.5861,0;-.3065,.9518,0;1.0015,0,0;-2.781,-4.3992,0;;.1208,-2.4079,0;1.1057,-2.6186,0;-4.3722,-3.6855,0;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;-3.3342,.7779,0;-2.1146,3.5189,0;1.9177,-2.035,0;2.1255,-4.0359,0;2.8325,-2.4405,0;2.9364,-3.4409,0;-7.4324,-3.2718,0;-6.7522,-.1835,0;-4.9167,1.482,0;-4.9602,-2.8766,0;-2.9277,1.6916,0;-2.5211,2.6052,0;-7.5372,-2.2773,0;-6.6475,-1.178,0;-4.7352,-.2405,0;-5.1417,-1.1541,0;-6.5427,-2.1725,0;.5008,1.5426,0;1.3133,.9518,0;-1.3785,-3.3828,0;-4.3287,.6732,0;-5.5482,-2.0678,0;-1.5832,-.7024,0;-1.1995,-5.1056,0;-2.7462,-.0309,0;-2.7026,4.3278,0;-1.1201,3.6237,0;.2891,-4.0286,0;5.1292,2.1857,0;-4.387,-5.8764,0;-2.8962,-5.7161,0;-5.2725,-4.6601,0;2.0997,2.5725,0;2.8997,.0984,0;3.5309,3.0365,0;4.3316,.5602,0;-3.1674,-3.1299,0;-.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;-7.9297,-3.3242,0;-6.9352,-3.2194,0;-7.38,-3.7691,0;-6.255,-.1312,0;-7.2495,-.2359,0;-6.8046,.3137,0;-4.5122,1.776,0;-5.3211,1.1881,0;-5.2106,1.8865,0;-4.5558,-2.5826,0;-5.3647,-3.1706,0;-2.4708,1.4883,0;-3.3845,1.8948,0;-2.978,2.8085,0;-2.0643,2.402,0;-7.5896,-1.7801,0;-8.0344,-2.3297,0;-7.1447,-1.2304,0;-6.1502,-1.1257,0;-4.2784,-.4437,0;-5.192,-.0372,0;-5.5985,-.9509,0;-4.6849,-1.3574,0;-6.4903,-2.6698,0;-1.6719,-2.9779,0;-.9169,4.0805,0;
Duplicates	CHEMBL5185371_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185371_p0.sdf