CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194656_p7 (2537288)

Formula C₂₅H₂₉ClN₃O₃S

MW 487.04

InChIKey AWAVDAGTNUSPJO-CKXNXNLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 6.5476

PSA 104.02

MR 135.015

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.42398

PM7_Total_Energy_ev -5343.14555

PM7_Electronic_Energy_ev -50638.12674

PM7_Dipole_Debye 42.0973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.716

PM7_LUMO_Energy_ev -3.989

PM7_COSMO_Area_square_ang 459.7

PM7_COSMO_Volue_cubic_ang 569.85

PM7_Electron_Affinity_ev 3.989

PM7_Ionization_Energy_ev 10.716

PM7_Energy_Gap_ev 6.727

PM7_Global_Hardness_ev 3.3635

PM7_Global_Softness_ev 0.2973093503790694

PM7_Chemical_Potential_ev -7.3525

PM7_Electronigativity_ev 7.3525

PM7_Back_Donation_Energy_ev -0.840875

PM7_Electrophilicity_ev 8.036161178831573

OPENEYE_Name ~{N}-(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[NH2+]CC5)Cl

Canonical_SMILES Clc1ccc2c(c1)c(c([nH]2)C(=O)NC1CC2(C1)CC[NH2+]CC2)S(=O)(=O)c1cc(C)cc(c1)C

InChI 1/C25H28ClN3O3S/c1-15-9-16(2)11-19(10-15)33(31,32)23-20-12-17(26)3-4-21(20)29-22(23)24(30)28-18-13-25(14-18)5-7-27-8-6-25/h3-4,9-12,18,27,29H,5-8,13-14H2,1-2H3,(H,28,30)/p+1/fC25H29ClN3O3S/h27-28H/q+1

InChI_3D 1S/C25H28ClN3O3S/c1-15-9-16(2)11-19(10-15)33(31,32)23-20-12-17(26)3-4-21(20)29-22(23)24(30)28-18-13-25(14-18)5-7-27-8-6-25/h3-4,9-12,18,27,29H,5-8,13-14H2,1-2H3,(H,28,30)/p+1

AuxInfo 1/1/N:24,25,2,1,16,17,20,21,4,5,6,3,18,19,8,9,13,22,11,7,10,14,12,15,23,33,27,28,26,29,30,31,32/E:(1,2)(5,6)(7,8)(10,11)(13,14)(15,16)(31,32)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;;s16;s17;s18s19;s16s17s18s19;s8;s9;s10s14;s20s21;s15s22;d15;;;s11s12d30d31;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s27;s28;s27;/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;8.5073,.6221,0;7.2787,-.6068,0;7.5412,1.3687,0;6.5357,.363,0;9.2184,-.0889,0;7.9899,-1.3177,0;6.5357,1.3685,0;7.5415,.3631,0;2.286,-4.6656,0;5.5821,-3.5949,0;2.6938,1.3169,0;8.9637,-1.0588,0;4.7857,1.3684,0;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;8.2959,1.0752,0;8.9168,.9089,0;6.9916,-1.0161,0;6.826,-.3946,0;7.5411,1.8687,0;8.0412,1.3688,0;6.5358,-.137,0;6.0357,.363,0;9.5045,.3212,0;9.6723,-.2987,0;8.2007,-1.7712,0;7.5802,-1.6043,0;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;2.8483,1.7924,0;9.4619,-1.1011,0;4.5357,1.8014,0;9.0075,-1.5569,0;

Duplicates CHEMBL5194656_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194656_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194656_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194656_p7.sdf

Formula	C₂₅H₂₉ClN₃O₃S
MW	487.04
InChIKey	AWAVDAGTNUSPJO-CKXNXNLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	6.5476
PSA	104.02
MR	135.015
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.42398
PM7_Total_Energy_ev	-5343.14555
PM7_Electronic_Energy_ev	-50638.12674
PM7_Dipole_Debye	42.0973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.716
PM7_LUMO_Energy_ev	-3.989
PM7_COSMO_Area_square_ang	459.7
PM7_COSMO_Volue_cubic_ang	569.85
PM7_Electron_Affinity_ev	3.989
PM7_Ionization_Energy_ev	10.716
PM7_Energy_Gap_ev	6.727
PM7_Global_Hardness_ev	3.3635
PM7_Global_Softness_ev	0.2973093503790694
PM7_Chemical_Potential_ev	-7.3525
PM7_Electronigativity_ev	7.3525
PM7_Back_Donation_Energy_ev	-0.840875
PM7_Electrophilicity_ev	8.036161178831573
OPENEYE_Name	~{N}-(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[NH2+]CC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(c([nH]2)C(=O)NC1CC2(C1)CC[NH2+]CC2)S(=O)(=O)c1cc(C)cc(c1)C
InChI	1/C25H28ClN3O3S/c1-15-9-16(2)11-19(10-15)33(31,32)23-20-12-17(26)3-4-21(20)29-22(23)24(30)28-18-13-25(14-18)5-7-27-8-6-25/h3-4,9-12,18,27,29H,5-8,13-14H2,1-2H3,(H,28,30)/p+1/fC25H29ClN3O3S/h27-28H/q+1
InChI_3D	1S/C25H28ClN3O3S/c1-15-9-16(2)11-19(10-15)33(31,32)23-20-12-17(26)3-4-21(20)29-22(23)24(30)28-18-13-25(14-18)5-7-27-8-6-25/h3-4,9-12,18,27,29H,5-8,13-14H2,1-2H3,(H,28,30)/p+1
AuxInfo	1/1/N:24,25,2,1,16,17,20,21,4,5,6,3,18,19,8,9,13,22,11,7,10,14,12,15,23,33,27,28,26,29,30,31,32/E:(1,2)(5,6)(7,8)(10,11)(13,14)(15,16)(31,32)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;;s16;s17;s18s19;s16s17s18s19;s8;s9;s10s14;s20s21;s15s22;d15;;;s11s12d30d31;s13;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s27;s28;s27;/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;8.5073,.6221,0;7.2787,-.6068,0;7.5412,1.3687,0;6.5357,.363,0;9.2184,-.0889,0;7.9899,-1.3177,0;6.5357,1.3685,0;7.5415,.3631,0;2.286,-4.6656,0;5.5821,-3.5949,0;2.6938,1.3169,0;8.9637,-1.0588,0;4.7857,1.3684,0;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;8.2959,1.0752,0;8.9168,.9089,0;6.9916,-1.0161,0;6.826,-.3946,0;7.5411,1.8687,0;8.0412,1.3688,0;6.5358,-.137,0;6.0357,.363,0;9.5045,.3212,0;9.6723,-.2987,0;8.2007,-1.7712,0;7.5802,-1.6043,0;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;2.8483,1.7924,0;9.4619,-1.1011,0;4.5357,1.8014,0;9.0075,-1.5569,0;
Duplicates	CHEMBL5194656_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194656_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194656_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194656_p7.sdf