CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188015_s0_p7 (2529957)

Formula C₃₃H₄₁F₂N₆O₅S

MW 671.78

InChIKey BPYPDENBYSZZKK-WFGSSZRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.14

logP 6.5921

PSA 188.26

MR 179.343

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.72746

PM7_Total_Energy_ev -8303.56918

PM7_Electronic_Energy_ev -93616.79022

PM7_Dipole_Debye 16.3518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.912

PM7_LUMO_Energy_ev -4.142

PM7_COSMO_Area_square_ang 572.82

PM7_COSMO_Volue_cubic_ang 791.12

PM7_Electron_Affinity_ev 4.142

PM7_Ionization_Energy_ev 10.912

PM7_Energy_Gap_ev 6.77

PM7_Global_Hardness_ev 3.385

PM7_Global_Softness_ev 0.29542097488921715

PM7_Chemical_Potential_ev -7.527

PM7_Electronigativity_ev 7.527

PM7_Back_Donation_Energy_ev -0.84625

PM7_Electrophilicity_ev 8.368645347119646

OPENEYE_Name [amino-[3-[(2~{S})-3-[4-(~{tert}-butylcarbamoylamino)-1-piperidyl]-2-[[3-[3,5-difluoro-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-oxo-propyl]phenyl]methylene]ammonium

SMILES c1cc(cc(c1)S(=O)(=O)NC(C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)Cc3cccc(c3)C(=[NH2+])N)c4cc(c(c(c4)F)CO)F

Canonical_SMILES OCc1c(F)cc(cc1F)c1cccc(c1)S(=O)(=O)N[C@H](C(=O)N1CC[C@H](CC1)NC(=O)NC(C)(C)C)Cc1cccc(c1)C(=[NH2])N

InChI 1/C33H40F2N6O5S/c1-33(2,3)39-32(44)38-24-10-12-41(13-11-24)31(43)29(15-20-6-4-8-22(14-20)30(36)37)40-47(45,46)25-9-5-7-21(16-25)23-17-27(34)26(19-42)28(35)18-23/h4-9,14,16-18,24,29,40,42H,10-13,15,19H2,1-3H3,(H3,36,37)(H2,38,39,44)/p+1/fC33H41F2N6O5S/h38-39H,36-37H2/q+1

InChI_3D 1S/C33H41F2N6O5S/c1-33(2,3)39-32(44)38-24-10-12-41(13-11-24)31(43)29(15-20-6-4-8-22(14-20)30(36)37)40-47(45,46)25-9-5-7-21(16-25)23-17-27(34)26(19-42)28(35)18-23/h4-9,14,16-18,24,29,40,42H,10-13,15,19,36-37H2,1-3H3,(H2,38,39,44)/t29-/m0/s1

AuxInfo 1/1/N:27,28,29,2,1,5,3,4,6,22,23,24,25,10,30,9,7,8,31,14,11,13,12,26,18,15,16,17,32,19,20,21,33,45,46,34,36,37,38,39,35,44,40,41,42,43,47/E:(1,2,3)(10,11)(12,13)(17,18)(27,28)(34,35)(36,37)(45,46)/F:m/E:m/CRV:47.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;;s3d9;d7s8s11;s4d10;d5s10;;s7d15;d8s15;d6s9;s13;;;;;s22;s23;s22s23;;;;s14;s15;s20s30;s27s28s29;d19;s20s24s25;s19;s21s26;s21s33;s32;d20;d21;;;s31;s16;s17;s18s39d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s34;s36;s36;s37;s38;s39;s44;s34;/rC:-3.1469,5.2439,0;4.342,4.5156,0;-3.6444,4.3764,0;4.3391,5.5156,0;3.4715,4.013,0;-2.1417,5.2439,0;-4.6482,2.6436,0;-3.1481,1.7716,0;-2.1417,3.5089,0;2.604,5.5155,0;-3.1469,3.5089,0;-3.6481,2.6436,0;3.4745,6.0181,0;2.5981,4.5104,0;-4.6531,.9085,0;-5.1532,1.7805,0;-3.648,.8997,0;-1.634,4.3764,0;3.476,7.0181,0;0,3.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.7206,-1.5902,0;3.5629,-.778,0;3.9083,-2.7479,0;1.7321,4.0104,0;-5.1582,.0454,0;.866,3.5104,0;3.7356,-1.7629,0;4.3427,7.5169,0;0,2.0104,0;2.6107,7.5194,0;1.1236,-1.3417,0;2.7506,-1.9356,0;.366,4.3764,0;-.866,3.5104,0;2.4515,-.2296,0;-.634,5.3764,0;-.634,3.3764,0;-5.6632,-.8177,0;-6.1532,1.7848,0;-3.1505,.0322,0;-.634,4.3764,0;-3.3975,5.6766,0;4.7754,4.2662,0;-4.1444,4.3764,0;4.7721,5.7656,0;3.473,3.513,0;-1.893,5.6777,0;-4.8969,3.0774,0;-2.6481,1.7717,0;-1.893,3.0752,0;2.1717,5.7668,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.8069,-2.0827,0;4.6342,-1.0978,0;5.213,-1.5039,0;4.0554,-.6916,0;3.0704,-.8643,0;3.4765,-.2855,0;3.4158,-2.8343,0;4.4008,-2.6616,0;3.9946,-3.2404,0;1.9821,3.5774,0;1.4821,4.4434,0;-4.7266,-.2071,0;-5.5897,.298,0;1.116,3.0774,0;4.3435,8.0169,0;2.1773,7.27,0;2.6114,8.0194,0;.9521,-1.8113,0;2.5791,-2.4053,0;.616,4.8094,0;-5.4158,-1.2521,0;4.7754,7.2662,0;

Duplicates CHEMBL5188015_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188015_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188015_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188015_s0_p7.sdf

Formula	C₃₃H₄₁F₂N₆O₅S
MW	671.78
InChIKey	BPYPDENBYSZZKK-WFGSSZRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.14
logP	6.5921
PSA	188.26
MR	179.343
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.72746
PM7_Total_Energy_ev	-8303.56918
PM7_Electronic_Energy_ev	-93616.79022
PM7_Dipole_Debye	16.3518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.912
PM7_LUMO_Energy_ev	-4.142
PM7_COSMO_Area_square_ang	572.82
PM7_COSMO_Volue_cubic_ang	791.12
PM7_Electron_Affinity_ev	4.142
PM7_Ionization_Energy_ev	10.912
PM7_Energy_Gap_ev	6.77
PM7_Global_Hardness_ev	3.385
PM7_Global_Softness_ev	0.29542097488921715
PM7_Chemical_Potential_ev	-7.527
PM7_Electronigativity_ev	7.527
PM7_Back_Donation_Energy_ev	-0.84625
PM7_Electrophilicity_ev	8.368645347119646
OPENEYE_Name	[amino-[3-[(2~{S})-3-[4-(~{tert}-butylcarbamoylamino)-1-piperidyl]-2-[[3-[3,5-difluoro-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino]-3-oxo-propyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)S(=O)(=O)NC(C(=O)N2CCC(CC2)NC(=O)NC(C)(C)C)Cc3cccc(c3)C(=[NH2+])N)c4cc(c(c(c4)F)CO)F
Canonical_SMILES	OCc1c(F)cc(cc1F)c1cccc(c1)S(=O)(=O)N[C@H](C(=O)N1CC[C@H](CC1)NC(=O)NC(C)(C)C)Cc1cccc(c1)C(=[NH2])N
InChI	1/C33H40F2N6O5S/c1-33(2,3)39-32(44)38-24-10-12-41(13-11-24)31(43)29(15-20-6-4-8-22(14-20)30(36)37)40-47(45,46)25-9-5-7-21(16-25)23-17-27(34)26(19-42)28(35)18-23/h4-9,14,16-18,24,29,40,42H,10-13,15,19H2,1-3H3,(H3,36,37)(H2,38,39,44)/p+1/fC33H41F2N6O5S/h38-39H,36-37H2/q+1
InChI_3D	1S/C33H41F2N6O5S/c1-33(2,3)39-32(44)38-24-10-12-41(13-11-24)31(43)29(15-20-6-4-8-22(14-20)30(36)37)40-47(45,46)25-9-5-7-21(16-25)23-17-27(34)26(19-42)28(35)18-23/h4-9,14,16-18,24,29,40,42H,10-13,15,19,36-37H2,1-3H3,(H2,38,39,44)/t29-/m0/s1
AuxInfo	1/1/N:27,28,29,2,1,5,3,4,6,22,23,24,25,10,30,9,7,8,31,14,11,13,12,26,18,15,16,17,32,19,20,21,33,45,46,34,36,37,38,39,35,44,40,41,42,43,47/E:(1,2,3)(10,11)(12,13)(17,18)(27,28)(34,35)(36,37)(45,46)/F:m/E:m/CRV:47.6/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;;;;s3d9;d7s8s11;s4d10;d5s10;;s7d15;d8s15;d6s9;s13;;;;;s22;s23;s22s23;;;;s14;s15;s20s30;s27s28s29;d19;s20s24s25;s19;s21s26;s21s33;s32;d20;d21;;;s31;s16;s17;s18s39d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s34;s36;s36;s37;s38;s39;s44;s34;/rC:-3.1469,5.2439,0;4.342,4.5156,0;-3.6444,4.3764,0;4.3391,5.5156,0;3.4715,4.013,0;-2.1417,5.2439,0;-4.6482,2.6436,0;-3.1481,1.7716,0;-2.1417,3.5089,0;2.604,5.5155,0;-3.1469,3.5089,0;-3.6481,2.6436,0;3.4745,6.0181,0;2.5981,4.5104,0;-4.6531,.9085,0;-5.1532,1.7805,0;-3.648,.8997,0;-1.634,4.3764,0;3.476,7.0181,0;0,3.0104,0;2.1086,-1.169,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.7206,-1.5902,0;3.5629,-.778,0;3.9083,-2.7479,0;1.7321,4.0104,0;-5.1582,.0454,0;.866,3.5104,0;3.7356,-1.7629,0;4.3427,7.5169,0;0,2.0104,0;2.6107,7.5194,0;1.1236,-1.3417,0;2.7506,-1.9356,0;.366,4.3764,0;-.866,3.5104,0;2.4515,-.2296,0;-.634,5.3764,0;-.634,3.3764,0;-5.6632,-.8177,0;-6.1532,1.7848,0;-3.1505,.0322,0;-.634,4.3764,0;-3.3975,5.6766,0;4.7754,4.2662,0;-4.1444,4.3764,0;4.7721,5.7656,0;3.473,3.513,0;-1.893,5.6777,0;-4.8969,3.0774,0;-2.6481,1.7717,0;-1.893,3.0752,0;2.1717,5.7668,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.8069,-2.0827,0;4.6342,-1.0978,0;5.213,-1.5039,0;4.0554,-.6916,0;3.0704,-.8643,0;3.4765,-.2855,0;3.4158,-2.8343,0;4.4008,-2.6616,0;3.9946,-3.2404,0;1.9821,3.5774,0;1.4821,4.4434,0;-4.7266,-.2071,0;-5.5897,.298,0;1.116,3.0774,0;4.3435,8.0169,0;2.1773,7.27,0;2.6114,8.0194,0;.9521,-1.8113,0;2.5791,-2.4053,0;.616,4.8094,0;-5.4158,-1.2521,0;4.7754,7.2662,0;
Duplicates	CHEMBL5188015_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188015_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188015_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188015_s0_p7.sdf