CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199217_p7 (2542172)

Formula C₂₈H₃₂ClN₆O₄S

MW 584.11

InChIKey PSAZYYSKRFIKHE-HJINWKFDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.74

logP 5.101

PSA 142.53

MR 157.264

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.18851

PM7_Total_Energy_ev -6604.56972

PM7_Electronic_Energy_ev -74248.93038

PM7_Dipole_Debye 26.54531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.267

PM7_LUMO_Energy_ev -4.237

PM7_COSMO_Area_square_ang 456.74

PM7_COSMO_Volue_cubic_ang 667.35

PM7_Electron_Affinity_ev 4.237

PM7_Ionization_Energy_ev 11.267

PM7_Energy_Gap_ev 7.03

PM7_Global_Hardness_ev 3.515

PM7_Global_Softness_ev 0.2844950213371266

PM7_Chemical_Potential_ev -7.752

PM7_Electronigativity_ev 7.752

PM7_Back_Donation_Energy_ev -0.87875

PM7_Electrophilicity_ev 8.54815135135135

OPENEYE_Name 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-~{N}-[(6~{R})-6-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-6-azoniaspiro[3.4]octan-2-yl]-1~{H}-indole-2-carboxamide

SMILES c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CC[NH+](C5)Cc6n[nH]c(=O)n6C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(c([nH]2)C(=O)N[C@@H]1C[C@]2(C1)CC[N@H+](C2)Cc1n[nH]c(=O)n1C)S(=O)(=O)c1cc(C)cc(c1)C

InChI 1/C28H31ClN6O4S/c1-16-8-17(2)10-20(9-16)40(38,39)25-21-11-18(29)4-5-22(21)31-24(25)26(36)30-19-12-28(13-19)6-7-35(15-28)14-23-32-33-27(37)34(23)3/h4-5,8-11,19,31H,6-7,12-15H2,1-3H3,(H,30,36)(H,33,37)/p+1/fC28H32ClN6O4S/h30,33,35H/q+1

InChI_3D 1S/C28H31ClN6O4S/c1-16-8-17(2)10-20(9-16)40(38,39)25-21-11-18(29)4-5-22(21)31-24(25)26(36)30-19-12-28(13-19)6-7-35(15-28)14-23-32-33-27(37)34(23)3/h4-5,8-11,19,31H,6-7,12-15H2,1-3H3,(H,30,36)(H,33,37)/p+1/t19-,28+

AuxInfo 1/1/N:25,26,27,2,1,18,21,4,5,6,3,19,20,28,22,8,9,13,23,11,7,10,15,14,12,17,16,24,40,34,30,29,31,32,33,36,35,37,38,39/E:(1,2)(9,10)(12,13)(16,17)(38,39)/F:m/E:m/CRV:40.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;;;s14;;;;s18;;s19s20;s18s19s20s22;s8;s9;;s15;d15;s10s14;s16s29;s15s16s27;s21s22s28;s17s23;d16;d17;;;s11s12d37d38;s13;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;s31;s34;s33;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.9329,-4.1267,0;2.6436,-2.9655,0;4.2937,-2.4295,0;1.736,-.0012,0;2.9541,-3.9216,0;4.6042,-3.3855,0;1.736,1.0058,0;3.3117,-2.2146,0;2.6938,-.3125,0;;3.2858,.5023,0;11.2878,1.113,0;12.8526,1.5231,0;4.2858,.5024,0;7.3746,-.6184,0;7.5357,1.3687,0;6.5358,.3684,0;8.2634,-1.077,0;8.5245,.5201,0;6.5357,1.3685,0;7.5359,.3687,0;2.286,-4.6656,0;5.5821,-3.5949,0;12.4747,-.2189,0;10.4465,.5726,0;11.344,2.113,0;2.6938,1.3169,0;12.3159,2.3674,0;12.2206,.7483,0;8.974,-.3732,0;4.7857,1.3684,0;13.8509,1.4642,0;4.7859,-.3636,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.0874,-4.6022,0;2.1542,-2.863,0;4.6293,-2.0589,0;7.1931,-1.0843,0;6.8923,-.4866,0;7.5357,1.8687,0;8.0357,1.3687,0;6.5359,-.1316,0;6.0358,.3683,0;8.6505,-1.3935,0;7.989,-1.4949,0;8.3976,1.0038,0;8.9922,.697,0;6.5357,1.8685,0;2.6581,-4.9997,0;1.914,-4.3316,0;1.952,-5.0377,0;5.6868,-3.1059,0;5.4774,-4.0838,0;6.071,-3.6996,0;11.9911,-.3459,0;12.9583,-.0918,0;12.6017,-.7025,0;10.1762,.9933,0;10.7167,.1519,0;2.8483,1.7924,0;12.4987,2.8328,0;4.5357,1.8014,0;9.2868,-.7633,0;

Duplicates CHEMBL5199217_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p7.sdf

Formula	C₂₈H₃₂ClN₆O₄S
MW	584.11
InChIKey	PSAZYYSKRFIKHE-HJINWKFDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.74
logP	5.101
PSA	142.53
MR	157.264
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.18851
PM7_Total_Energy_ev	-6604.56972
PM7_Electronic_Energy_ev	-74248.93038
PM7_Dipole_Debye	26.54531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.267
PM7_LUMO_Energy_ev	-4.237
PM7_COSMO_Area_square_ang	456.74
PM7_COSMO_Volue_cubic_ang	667.35
PM7_Electron_Affinity_ev	4.237
PM7_Ionization_Energy_ev	11.267
PM7_Energy_Gap_ev	7.03
PM7_Global_Hardness_ev	3.515
PM7_Global_Softness_ev	0.2844950213371266
PM7_Chemical_Potential_ev	-7.752
PM7_Electronigativity_ev	7.752
PM7_Back_Donation_Energy_ev	-0.87875
PM7_Electrophilicity_ev	8.54815135135135
OPENEYE_Name	5-chloro-3-(3,5-dimethylphenyl)sulfonyl-~{N}-[(6~{R})-6-[(4-methyl-5-oxo-1~{H}-1,2,4-triazol-3-yl)methyl]-6-azoniaspiro[3.4]octan-2-yl]-1~{H}-indole-2-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CC[NH+](C5)Cc6n[nH]c(=O)n6C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(c([nH]2)C(=O)N[C@@H]1C[C@]2(C1)CC[N@H+](C2)Cc1n[nH]c(=O)n1C)S(=O)(=O)c1cc(C)cc(c1)C
InChI	1/C28H31ClN6O4S/c1-16-8-17(2)10-20(9-16)40(38,39)25-21-11-18(29)4-5-22(21)31-24(25)26(36)30-19-12-28(13-19)6-7-35(15-28)14-23-32-33-27(37)34(23)3/h4-5,8-11,19,31H,6-7,12-15H2,1-3H3,(H,30,36)(H,33,37)/p+1/fC28H32ClN6O4S/h30,33,35H/q+1
InChI_3D	1S/C28H31ClN6O4S/c1-16-8-17(2)10-20(9-16)40(38,39)25-21-11-18(29)4-5-22(21)31-24(25)26(36)30-19-12-28(13-19)6-7-35(15-28)14-23-32-33-27(37)34(23)3/h4-5,8-11,19,31H,6-7,12-15H2,1-3H3,(H,30,36)(H,33,37)/p+1/t19-,28+
AuxInfo	1/1/N:25,26,27,2,1,18,21,4,5,6,3,19,20,28,22,8,9,13,23,11,7,10,15,14,12,17,16,24,40,34,30,29,31,32,33,36,35,37,38,39/E:(1,2)(9,10)(12,13)(16,17)(38,39)/F:m/E:m/CRV:40.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;;;s14;;;;s18;;s19s20;s18s19s20s22;s8;s9;;s15;d15;s10s14;s16s29;s15s16s27;s21s22s28;s17s23;d16;d17;;;s11s12d37d38;s13;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s30;s31;s34;s33;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.9329,-4.1267,0;2.6436,-2.9655,0;4.2937,-2.4295,0;1.736,-.0012,0;2.9541,-3.9216,0;4.6042,-3.3855,0;1.736,1.0058,0;3.3117,-2.2146,0;2.6938,-.3125,0;;3.2858,.5023,0;11.2878,1.113,0;12.8526,1.5231,0;4.2858,.5024,0;7.3746,-.6184,0;7.5357,1.3687,0;6.5358,.3684,0;8.2634,-1.077,0;8.5245,.5201,0;6.5357,1.3685,0;7.5359,.3687,0;2.286,-4.6656,0;5.5821,-3.5949,0;12.4747,-.2189,0;10.4465,.5726,0;11.344,2.113,0;2.6938,1.3169,0;12.3159,2.3674,0;12.2206,.7483,0;8.974,-.3732,0;4.7857,1.3684,0;13.8509,1.4642,0;4.7859,-.3636,0;3.9538,-.9546,0;2.0517,-1.5725,0;3.0028,-1.2636,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.0874,-4.6022,0;2.1542,-2.863,0;4.6293,-2.0589,0;7.1931,-1.0843,0;6.8923,-.4866,0;7.5357,1.8687,0;8.0357,1.3687,0;6.5359,-.1316,0;6.0358,.3683,0;8.6505,-1.3935,0;7.989,-1.4949,0;8.3976,1.0038,0;8.9922,.697,0;6.5357,1.8685,0;2.6581,-4.9997,0;1.914,-4.3316,0;1.952,-5.0377,0;5.6868,-3.1059,0;5.4774,-4.0838,0;6.071,-3.6996,0;11.9911,-.3459,0;12.9583,-.0918,0;12.6017,-.7025,0;10.1762,.9933,0;10.7167,.1519,0;2.8483,1.7924,0;12.4987,2.8328,0;4.5357,1.8014,0;9.2868,-.7633,0;
Duplicates	CHEMBL5199217_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199217_p7.sdf