CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187216 (2529113)

Formula C₃₀H₃₆ClN₃O₅S

MW 586.14

InChIKey WIKPAAFUAWKXRR-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6

logP 7.59

PSA 116.95

MR 159.894

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.99372

PM7_Total_Energy_ev -6650.61342

PM7_Electronic_Energy_ev -67151.80781

PM7_Dipole_Debye 2.62507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 554.4

PM7_COSMO_Volue_cubic_ang 690.13

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -5.174

PM7_Electronigativity_ev 5.174

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 3.3698736153071502

OPENEYE_Name ~{tert}-butyl 2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1~{H}-indole-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate

SMILES c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CCN(CC5)C(=O)OC(C)(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)c(c([nH]2)C(=O)NC1CC2(C1)CCN(CC2)C(=O)OC(C)(C)C)S(=O)(=O)c1cc(C)cc(c1)C

InChI 1/C30H36ClN3O5S/c1-18-12-19(2)14-22(13-18)40(37,38)26-23-15-20(31)6-7-24(23)33-25(26)27(35)32-21-16-30(17-21)8-10-34(11-9-30)28(36)39-29(3,4)5/h6-7,12-15,21,33H,8-11,16-17H2,1-5H3,(H,32,35)/f/h32H

InChI_3D 1S/C30H36ClN3O5S/c1-18-12-19(2)14-22(13-18)40(37,38)26-23-15-20(31)6-7-24(23)33-25(26)27(35)32-21-16-30(17-21)8-10-34(11-9-30)28(36)39-29(3,4)5/h6-7,12-15,21,33H,8-11,16-17H2,1-5H3,(H,32,35)

AuxInfo 1/1/N:25,26,27,28,29,2,1,17,18,21,22,4,5,6,3,19,20,8,9,13,23,11,7,10,14,12,15,16,30,24,40,33,31,32,34,35,36,37,38,39/E:(1,2)(3,4,5)(8,9)(10,11)(13,14)(16,17)(18,19)(37,38)/F:m/E:m/CRV:40.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;;;s17;s18;s19s20;s17s18s19s20;s8;s9;;;;s27s28s29;s10s14;s16s21s22;s15s23;d15;d16;;;s16s30;s11s12d36d37;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;s27;s28;s28;s28;s29;s29;s29;s31;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;5.0358,.5024,0;10.4216,2.7702,0;9.2573,.3832,0;8.0286,1.6119,0;8.2913,-.3636,0;7.2857,.642,0;9.9683,1.0942,0;8.7397,2.3229,0;7.2859,-.3635,0;8.2914,.6421,0;2.286,-4.6656,0;5.5821,-3.5949,0;12.8034,3.9223,0;11.3892,3.9243,0;12.8014,2.508,0;12.0953,3.2161,0;2.6938,1.3169,0;9.7135,2.0641,0;5.5359,-.3636,0;5.5357,1.3685,0;10.1642,3.7365,0;3.9538,-.9546,0;2.0517,-1.5725,0;11.3872,2.51,0;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;9.0459,-.07,0;9.6668,.0964,0;7.7414,2.0212,0;7.5759,1.3997,0;8.2912,-.8636,0;8.7913,-.3636,0;7.2857,1.142,0;6.7857,.642,0;10.2545,.6842,0;10.4222,1.3041,0;8.9504,2.7764,0;8.3299,2.6094,0;7.2858,-.8635,0;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;13.1564,3.5682,0;12.4503,4.2763,0;13.1574,4.2753,0;11.7432,4.2773,0;11.0351,3.5712,0;11.0361,4.2783,0;12.4473,2.155,0;13.1554,2.8611,0;13.1544,2.154,0;2.8483,1.7924,0;5.2859,-.7966,0;

Duplicates CHEMBL5187216

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187216.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187216.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187216.sdf

Formula	C₃₀H₃₆ClN₃O₅S
MW	586.14
InChIKey	WIKPAAFUAWKXRR-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6
logP	7.59
PSA	116.95
MR	159.894
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.99372
PM7_Total_Energy_ev	-6650.61342
PM7_Electronic_Energy_ev	-67151.80781
PM7_Dipole_Debye	2.62507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	554.4
PM7_COSMO_Volue_cubic_ang	690.13
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-5.174
PM7_Electronigativity_ev	5.174
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	3.3698736153071502
OPENEYE_Name	~{tert}-butyl 2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1~{H}-indole-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
SMILES	c1cc(cc2c1[nH]c(c2S(=O)(=O)c3cc(cc(c3)C)C)C(=O)NC4CC5(C4)CCN(CC5)C(=O)OC(C)(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(c([nH]2)C(=O)NC1CC2(C1)CCN(CC2)C(=O)OC(C)(C)C)S(=O)(=O)c1cc(C)cc(c1)C
InChI	1/C30H36ClN3O5S/c1-18-12-19(2)14-22(13-18)40(37,38)26-23-15-20(31)6-7-24(23)33-25(26)27(35)32-21-16-30(17-21)8-10-34(11-9-30)28(36)39-29(3,4)5/h6-7,12-15,21,33H,8-11,16-17H2,1-5H3,(H,32,35)/f/h32H
InChI_3D	1S/C30H36ClN3O5S/c1-18-12-19(2)14-22(13-18)40(37,38)26-23-15-20(31)6-7-24(23)33-25(26)27(35)32-21-16-30(17-21)8-10-34(11-9-30)28(36)39-29(3,4)5/h6-7,12-15,21,33H,8-11,16-17H2,1-5H3,(H,32,35)
AuxInfo	1/1/N:25,26,27,28,29,2,1,17,18,21,22,4,5,6,3,19,20,8,9,13,23,11,7,10,14,12,15,16,30,24,40,33,31,32,34,35,36,37,38,39/E:(1,2)(3,4,5)(8,9)(10,11)(13,14)(16,17)(18,19)(37,38)/F:m/E:m/CRV:40.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s5;s4d6;s1d7;d5s6;s7;s2d3;d12;s14;;;;;;s17;s18;s19s20;s17s18s19s20;s8;s9;;;;s27s28s29;s10s14;s16s21s22;s15s23;d15;d16;;;s16s30;s11s12d36d37;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;s27;s28;s28;s28;s29;s29;s29;s31;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;5.0358,.5024,0;10.4216,2.7702,0;9.2573,.3832,0;8.0286,1.6119,0;8.2913,-.3636,0;7.2857,.642,0;9.9683,1.0942,0;8.7397,2.3229,0;7.2859,-.3635,0;8.2914,.6421,0;2.286,-4.6656,0;5.5821,-3.5949,0;12.8034,3.9223,0;11.3892,3.9243,0;12.8014,2.508,0;12.0953,3.2161,0;2.6938,1.3169,0;9.7135,2.0641,0;5.5359,-.3636,0;5.5357,1.3685,0;10.1642,3.7365,0;3.9538,-.9546,0;2.0517,-1.5725,0;11.3872,2.51,0;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;9.0459,-.07,0;9.6668,.0964,0;7.7414,2.0212,0;7.5759,1.3997,0;8.2912,-.8636,0;8.7913,-.3636,0;7.2857,1.142,0;6.7857,.642,0;10.2545,.6842,0;10.4222,1.3041,0;8.9504,2.7764,0;8.3299,2.6094,0;7.2858,-.8635,0;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;13.1564,3.5682,0;12.4503,4.2763,0;13.1574,4.2753,0;11.7432,4.2773,0;11.0351,3.5712,0;11.0361,4.2783,0;12.4473,2.155,0;13.1554,2.8611,0;13.1544,2.154,0;2.8483,1.7924,0;5.2859,-.7966,0;
Duplicates	CHEMBL5187216
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187216.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187216.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187216.sdf