CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186616_p7 (2528473)

Formula C₂₇H₃₂ClN₄O₄S

MW 544.09

InChIKey HVEUPJABNSVJGA-AWQZGVDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.62

logP 6.0547

PSA 134.94

MR 147.631

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.96246

PM7_Total_Energy_ev -6111.33444

PM7_Electronic_Energy_ev -59614.13096

PM7_Dipole_Debye 41.04778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.653

PM7_LUMO_Energy_ev -4.163

PM7_COSMO_Area_square_ang 510.98

PM7_COSMO_Volue_cubic_ang 633.85

PM7_Electron_Affinity_ev 4.163

PM7_Ionization_Energy_ev 10.653

PM7_Energy_Gap_ev 6.49

PM7_Global_Hardness_ev 3.245

PM7_Global_Softness_ev 0.3081664098613251

PM7_Chemical_Potential_ev -7.408

PM7_Electronigativity_ev 7.408

PM7_Back_Donation_Energy_ev -0.81125

PM7_Electrophilicity_ev 8.455849614791987

OPENEYE_Name ~{N}-[7-(2-amino-2-oxo-ethyl)-7-azoniaspiro[3.5]nonan-2-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1~{H}-indole-2-carboxamide

SMILES c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CC[NH+](CC5)CC(=O)N)Cl

Canonical_SMILES NC(=O)C[N@@H+]1CC[C@]2(CC1)C[C@H](C2)NC(=O)c1[nH]c2c(c1S(=O)(=O)c1cc(C)cc(c1)C)cc(cc2)Cl

InChI 1/C27H31ClN4O4S/c1-16-9-17(2)11-20(10-16)37(35,36)25-21-12-18(28)3-4-22(21)31-24(25)26(34)30-19-13-27(14-19)5-7-32(8-6-27)15-23(29)33/h3-4,9-12,19,31H,5-8,13-15H2,1-2H3,(H2,29,33)(H,30,34)/p+1/fC27H32ClN4O4S/h30,32H,29H2/q+1

InChI_3D 1S/C27H31ClN4O4S/c1-16-9-17(2)11-20(10-16)37(35,36)25-21-12-18(28)3-4-22(21)31-24(25)26(34)30-19-13-27(14-19)5-7-32(8-6-27)15-23(29)33/h3-4,9-12,19,31H,5-8,13-15H2,1-2H3,(H2,29,33)(H,30,34)/p+1

AuxInfo 1/1/N:25,26,2,1,17,18,21,22,4,5,6,3,19,20,27,8,9,13,23,11,7,10,16,14,12,15,24,37,30,31,28,29,33,32,34,35,36/E:(1,2)(5,6)(7,8)(10,11)(13,14)(16,17)(35,36)/F:m/E:m/CRV:37.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;;;s17;s18;s19s20;s17s18s19s20;s8;s9;s16;s10s14;s21s22s27;s16;s15s23;d15;d16;;;s11s12d34d35;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s30;s31;s29;/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;4.2858,.5024,0;11.7036,4.0288,0;8.5072,2.1152,0;7.2785,3.3439,0;7.5412,1.3684,0;6.5356,2.374,0;9.2182,2.8263,0;7.9896,4.0549,0;6.5357,1.3685,0;7.5413,2.3741,0;2.286,-4.6656,0;5.5821,-3.5949,0;10.7071,3.9442,0;2.6938,1.3169,0;8.9634,3.7961,0;12.275,3.2082,0;4.7857,1.3684,0;4.7859,-.3636,0;12.1285,4.934,0;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;8.2958,1.6621,0;8.9167,1.8284,0;6.9913,3.7532,0;6.8258,3.1317,0;7.5411,.8684,0;8.0412,1.3684,0;6.5356,2.874,0;6.0356,2.374,0;9.5044,2.4162,0;9.6721,3.0361,0;8.2003,4.5084,0;7.5798,4.3414,0;6.5357,.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;10.6648,4.4424,0;10.7494,3.446,0;2.8483,1.7924,0;12.0626,2.7555,0;12.7732,3.2505,0;4.5357,1.8014,0;9.0071,4.2942,0;

Duplicates CHEMBL5186616_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p7.sdf

Formula	C₂₇H₃₂ClN₄O₄S
MW	544.09
InChIKey	HVEUPJABNSVJGA-AWQZGVDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.62
logP	6.0547
PSA	134.94
MR	147.631
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.96246
PM7_Total_Energy_ev	-6111.33444
PM7_Electronic_Energy_ev	-59614.13096
PM7_Dipole_Debye	41.04778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.653
PM7_LUMO_Energy_ev	-4.163
PM7_COSMO_Area_square_ang	510.98
PM7_COSMO_Volue_cubic_ang	633.85
PM7_Electron_Affinity_ev	4.163
PM7_Ionization_Energy_ev	10.653
PM7_Energy_Gap_ev	6.49
PM7_Global_Hardness_ev	3.245
PM7_Global_Softness_ev	0.3081664098613251
PM7_Chemical_Potential_ev	-7.408
PM7_Electronigativity_ev	7.408
PM7_Back_Donation_Energy_ev	-0.81125
PM7_Electrophilicity_ev	8.455849614791987
OPENEYE_Name	~{N}-[7-(2-amino-2-oxo-ethyl)-7-azoniaspiro[3.5]nonan-2-yl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1~{H}-indole-2-carboxamide
SMILES	c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CC[NH+](CC5)CC(=O)N)Cl
Canonical_SMILES	NC(=O)C[N@@H+]1CC[C@]2(CC1)C[C@H](C2)NC(=O)c1[nH]c2c(c1S(=O)(=O)c1cc(C)cc(c1)C)cc(cc2)Cl
InChI	1/C27H31ClN4O4S/c1-16-9-17(2)11-20(10-16)37(35,36)25-21-12-18(28)3-4-22(21)31-24(25)26(34)30-19-13-27(14-19)5-7-32(8-6-27)15-23(29)33/h3-4,9-12,19,31H,5-8,13-15H2,1-2H3,(H2,29,33)(H,30,34)/p+1/fC27H32ClN4O4S/h30,32H,29H2/q+1
InChI_3D	1S/C27H31ClN4O4S/c1-16-9-17(2)11-20(10-16)37(35,36)25-21-12-18(28)3-4-22(21)31-24(25)26(34)30-19-13-27(14-19)5-7-32(8-6-27)15-23(29)33/h3-4,9-12,19,31H,5-8,13-15H2,1-2H3,(H2,29,33)(H,30,34)/p+1
AuxInfo	1/1/N:25,26,2,1,17,18,21,22,4,5,6,3,19,20,27,8,9,13,23,11,7,10,16,14,12,15,24,37,30,31,28,29,33,32,34,35,36/E:(1,2)(5,6)(7,8)(10,11)(13,14)(16,17)(35,36)/F:m/E:m/CRV:37.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;;;s17;s18;s19s20;s17s18s19s20;s8;s9;s16;s10s14;s21s22s27;s16;s15s23;d15;d16;;;s11s12d34d35;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s30;s31;s29;/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;4.2858,.5024,0;11.7036,4.0288,0;8.5072,2.1152,0;7.2785,3.3439,0;7.5412,1.3684,0;6.5356,2.374,0;9.2182,2.8263,0;7.9896,4.0549,0;6.5357,1.3685,0;7.5413,2.3741,0;2.286,-4.6656,0;5.5821,-3.5949,0;10.7071,3.9442,0;2.6938,1.3169,0;8.9634,3.7961,0;12.275,3.2082,0;4.7857,1.3684,0;4.7859,-.3636,0;12.1285,4.934,0;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;8.2958,1.6621,0;8.9167,1.8284,0;6.9913,3.7532,0;6.8258,3.1317,0;7.5411,.8684,0;8.0412,1.3684,0;6.5356,2.874,0;6.0356,2.374,0;9.5044,2.4162,0;9.6721,3.0361,0;8.2003,4.5084,0;7.5798,4.3414,0;6.5357,.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;10.6648,4.4424,0;10.7494,3.446,0;2.8483,1.7924,0;12.0626,2.7555,0;12.7732,3.2505,0;4.5357,1.8014,0;9.0071,4.2942,0;
Duplicates	CHEMBL5186616_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186616_p7.sdf