CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199270_t1 (2542232)

Formula C₃₁H₃₈FN₁₀O₄S₂

MW 697.83

InChIKey DACUJPXJVYQQCS-KAVIXTJINA-M

Entry_Date 2023-10-01

Net_Charge -1

Number_Atoms 87

Number_Heavy_Atoms 48

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 14

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.58

logP 4.7756

PSA 239.15

MR 180.251

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.74619

PM7_Total_Energy_ev -8184.18903

PM7_Electronic_Energy_ev -97562.20965

PM7_Dipole_Debye 17.34424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.892

PM7_LUMO_Energy_ev 1.168

PM7_COSMO_Area_square_ang 558.13

PM7_COSMO_Volue_cubic_ang 827.48

PM7_Electron_Affinity_ev -1.168

PM7_Ionization_Energy_ev 5.892

PM7_Energy_Gap_ev 7.06

PM7_Global_Hardness_ev 3.53

PM7_Global_Softness_ev 0.28328611898017

PM7_Chemical_Potential_ev -2.362

PM7_Electronigativity_ev 2.362

PM7_Back_Donation_Energy_ev -0.8825

PM7_Electrophilicity_ev 0.7902328611898017

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-(cyclobutylamino)-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-2-[(3-fluorophenyl)sulfonylamino]-6-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)ethylcarbamothioylamino]hexanamide

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC3CCC3)NC(=O)C(CCCCNC(=S)NCCc4n[n-]nn4)NS(=O)(=O)c5cccc(c5)F

Canonical_SMILES S=C(NCCc1n[nH]nn1)NCCCC[C@@H](C(=O)N[C@H](C(=O)NC1CCC1)Cc1c[nH]c2c1cccc2)NS(=O)(=O)c1cccc(c1)F

InChI 1/C31H39FN10O4S2/c32-21-7-5-10-23(18-21)48(45,46)40-26(13-3-4-15-33-31(47)34-16-14-28-38-41-42-39-28)29(43)37-27(30(44)36-22-8-6-9-22)17-20-19-35-25-12-2-1-11-24(20)25/h1-2,5,7,10-12,18-19,22,26-27,35,40H,3-4,6,8-9,13-17H2,(H5,33,34,36,37,38,39,41,42,43,44,47)/p-1/fC31H38FN10O4S2/h33-34,36-37H/q-1

InChI_3D 1S/C31H39FN10O4S2/c32-21-7-5-10-23(18-21)48(45,46)40-26(13-3-4-15-33-31(47)34-16-14-28-38-41-42-39-28)29(43)37-27(30(44)36-22-8-6-9-22)17-20-19-35-25-12-2-1-11-24(20)25/h1-2,5,7,10-12,18-19,22,26-27,35,40H,3-4,6,8-9,13-17H2,(H,36,44)(H,37,43)(H2,33,34,47)(H,38,39,41,42)/t26-,27-/m0/s1

AuxInfo 1/6/N:1,2,25,26,3,19,6,20,21,7,4,5,27,24,29,28,23,8,9,11,13,22,14,10,12,31,30,15,17,16,18,46,40,39,35,37,38,32,36,41,33,34,43,42,44,45,47,48/E:(8,9)(38,39)(41,42)(45,46)/F:m/E:m/CRV:48.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN-NNNNNNNNOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d9s10;d5s10;s6d8;d7s8;;;;;;s19;s19;s20s21;s11;s15;;s25;s25;s24;s26;s16s23;s17s27;d15;s32;s33;s9s12;s15d34;s16s22;s17s30;s18s28;s18s29;s31;d16;d17;;;s13;d18;s14s41d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s35;s37;s38;s39;s40;s41;/rC:;0,1.0058,0;-1.1581,-5.7453,0;.868,-.4978,0;.868,1.5138,0;-1.4643,-4.7933,0;-.1749,-5.9544,0;.1859,-4.2573,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-.7973,-4.0483,0;.5021,-5.2114,0;6.7544,-12.8118,0;3.8524,-3.879,0;2.3844,-4.2151,0;6.6351,-9.2082,0;7.4139,-2.7126,0;6.7447,-3.4557,0;6.6708,-2.0434,0;6.0016,-2.7865,0;3.2345,-1.9769,0;6.9623,-11.8336,0;4.6138,-6.2226,0;5.3569,-6.8917,0;3.8707,-5.5534,0;7.1703,-10.8555,0;6.1,-7.5609,0;3.5435,-2.9279,0;3.1275,-4.8842,0;7.4258,-13.5529,0;6.9254,-14.4204,0;5.945,-14.2149,0;2.6938,1.3169,0;5.8392,-13.2158,0;4.8306,-4.087,0;2.5924,-3.2369,0;7.3783,-9.8774,0;6.8431,-8.2301,0;2.4584,-5.6273,0;3.1833,-4.6221,0;1.4334,-4.524,0;1.2723,-6.3975,0;1.6882,-4.4412,0;-1.1077,-3.0976,0;5.6841,-9.5172,0;1.4802,-5.4194,0;-.4327,-.2506,0;-.4337,1.2545,0;-1.4932,-6.1164,0;.8677,-.9978,0;.868,2.0138,0;-1.9534,-4.6894,0;-.0218,-6.4304,0;.5194,-3.8848,0;3.7858,.5023,0;7.7485,-2.341,0;7.7855,-3.0472,0;7.1163,-3.7903,0;6.4101,-3.8273,0;6.2992,-1.7088,0;7.0054,-1.6719,0;5.6301,-2.4519,0;2.759,-2.1314,0;3.71,-1.8224,0;7.4514,-11.9376,0;6.4733,-11.7297,0;4.9484,-5.851,0;4.2792,-6.5941,0;5.0223,-7.2633,0;5.6915,-6.5202,0;4.2052,-5.1818,0;3.5361,-5.9249,0;7.6594,-10.9595,0;6.6812,-10.7515,0;5.7654,-7.9324,0;6.4346,-7.1893,0;4.019,-2.7735,0;3.4621,-4.5127,0;2.8483,1.7924,0;4.9851,-4.5625,0;2.2208,-2.9023,0;7.8538,-9.7229,0;7.3186,-8.0756,0;2.6129,-6.1029,0;

Duplicates CHEMBL5199270_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199270_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199270_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199270_t1.sdf

Formula	C₃₁H₃₈FN₁₀O₄S₂
MW	697.83
InChIKey	DACUJPXJVYQQCS-KAVIXTJINA-M
Entry_Date	2023-10-01
Net_Charge	-1
Number_Atoms	87
Number_Heavy_Atoms	48
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	14
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.58
logP	4.7756
PSA	239.15
MR	180.251
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.74619
PM7_Total_Energy_ev	-8184.18903
PM7_Electronic_Energy_ev	-97562.20965
PM7_Dipole_Debye	17.34424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.892
PM7_LUMO_Energy_ev	1.168
PM7_COSMO_Area_square_ang	558.13
PM7_COSMO_Volue_cubic_ang	827.48
PM7_Electron_Affinity_ev	-1.168
PM7_Ionization_Energy_ev	5.892
PM7_Energy_Gap_ev	7.06
PM7_Global_Hardness_ev	3.53
PM7_Global_Softness_ev	0.28328611898017
PM7_Chemical_Potential_ev	-2.362
PM7_Electronigativity_ev	2.362
PM7_Back_Donation_Energy_ev	-0.8825
PM7_Electrophilicity_ev	0.7902328611898017
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-(cyclobutylamino)-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]-2-[(3-fluorophenyl)sulfonylamino]-6-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)ethylcarbamothioylamino]hexanamide
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC3CCC3)NC(=O)C(CCCCNC(=S)NCCc4n[n-]nn4)NS(=O)(=O)c5cccc(c5)F
Canonical_SMILES	S=C(NCCc1n[nH]nn1)NCCCC[C@@H](C(=O)N[C@H](C(=O)NC1CCC1)Cc1c[nH]c2c1cccc2)NS(=O)(=O)c1cccc(c1)F
InChI	1/C31H39FN10O4S2/c32-21-7-5-10-23(18-21)48(45,46)40-26(13-3-4-15-33-31(47)34-16-14-28-38-41-42-39-28)29(43)37-27(30(44)36-22-8-6-9-22)17-20-19-35-25-12-2-1-11-24(20)25/h1-2,5,7,10-12,18-19,22,26-27,35,40H,3-4,6,8-9,13-17H2,(H5,33,34,36,37,38,39,41,42,43,44,47)/p-1/fC31H38FN10O4S2/h33-34,36-37H/q-1
InChI_3D	1S/C31H39FN10O4S2/c32-21-7-5-10-23(18-21)48(45,46)40-26(13-3-4-15-33-31(47)34-16-14-28-38-41-42-39-28)29(43)37-27(30(44)36-22-8-6-9-22)17-20-19-35-25-12-2-1-11-24(20)25/h1-2,5,7,10-12,18-19,22,26-27,35,40H,3-4,6,8-9,13-17H2,(H,36,44)(H,37,43)(H2,33,34,47)(H,38,39,41,42)/t26-,27-/m0/s1
AuxInfo	1/6/N:1,2,25,26,3,19,6,20,21,7,4,5,27,24,29,28,23,8,9,11,13,22,14,10,12,31,30,15,17,16,18,46,40,39,35,37,38,32,36,41,33,34,43,42,44,45,47,48/E:(8,9)(38,39)(41,42)(45,46)/F:m/E:m/CRV:48.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN-NNNNNNNNOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4;d9s10;d5s10;s6d8;d7s8;;;;;;s19;s19;s20s21;s11;s15;;s25;s25;s24;s26;s16s23;s17s27;d15;s32;s33;s9s12;s15d34;s16s22;s17s30;s18s28;s18s29;s31;d16;d17;;;s13;d18;s14s41d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s35;s37;s38;s39;s40;s41;/rC:;0,1.0058,0;-1.1581,-5.7453,0;.868,-.4978,0;.868,1.5138,0;-1.4643,-4.7933,0;-.1749,-5.9544,0;.1859,-4.2573,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-.7973,-4.0483,0;.5021,-5.2114,0;6.7544,-12.8118,0;3.8524,-3.879,0;2.3844,-4.2151,0;6.6351,-9.2082,0;7.4139,-2.7126,0;6.7447,-3.4557,0;6.6708,-2.0434,0;6.0016,-2.7865,0;3.2345,-1.9769,0;6.9623,-11.8336,0;4.6138,-6.2226,0;5.3569,-6.8917,0;3.8707,-5.5534,0;7.1703,-10.8555,0;6.1,-7.5609,0;3.5435,-2.9279,0;3.1275,-4.8842,0;7.4258,-13.5529,0;6.9254,-14.4204,0;5.945,-14.2149,0;2.6938,1.3169,0;5.8392,-13.2158,0;4.8306,-4.087,0;2.5924,-3.2369,0;7.3783,-9.8774,0;6.8431,-8.2301,0;2.4584,-5.6273,0;3.1833,-4.6221,0;1.4334,-4.524,0;1.2723,-6.3975,0;1.6882,-4.4412,0;-1.1077,-3.0976,0;5.6841,-9.5172,0;1.4802,-5.4194,0;-.4327,-.2506,0;-.4337,1.2545,0;-1.4932,-6.1164,0;.8677,-.9978,0;.868,2.0138,0;-1.9534,-4.6894,0;-.0218,-6.4304,0;.5194,-3.8848,0;3.7858,.5023,0;7.7485,-2.341,0;7.7855,-3.0472,0;7.1163,-3.7903,0;6.4101,-3.8273,0;6.2992,-1.7088,0;7.0054,-1.6719,0;5.6301,-2.4519,0;2.759,-2.1314,0;3.71,-1.8224,0;7.4514,-11.9376,0;6.4733,-11.7297,0;4.9484,-5.851,0;4.2792,-6.5941,0;5.0223,-7.2633,0;5.6915,-6.5202,0;4.2052,-5.1818,0;3.5361,-5.9249,0;7.6594,-10.9595,0;6.6812,-10.7515,0;5.7654,-7.9324,0;6.4346,-7.1893,0;4.019,-2.7735,0;3.4621,-4.5127,0;2.8483,1.7924,0;4.9851,-4.5625,0;2.2208,-2.9023,0;7.8538,-9.7229,0;7.3186,-8.0756,0;2.6129,-6.1029,0;
Duplicates	CHEMBL5199270_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199270_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199270_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199270_t1.sdf