CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103606_s0_p0_t1 (3712)

Formula C₃₃H₃₇ClN₄O₄S

MW 621.19

InChIKey NKIOYRKDFIGOMS-MAVXBVJTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

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 5.55

logP 6.4114

PSA 108.22

MR 179.765

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.74877

PM7_Total_Energy_ev -6921.48399

PM7_Electronic_Energy_ev -77742.12055

PM7_Dipole_Debye 7.6466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.785

PM7_LUMO_Energy_ev -0.485

PM7_COSMO_Area_square_ang 530.63

PM7_COSMO_Volue_cubic_ang 720.96

PM7_Electron_Affinity_ev 0.485

PM7_Ionization_Energy_ev 6.785

PM7_Energy_Gap_ev 6.3

PM7_Global_Hardness_ev 3.15

PM7_Global_Softness_ev 0.31746031746031744

PM7_Chemical_Potential_ev -3.635

PM7_Electronigativity_ev 3.635

PM7_Back_Donation_Energy_ev -0.7875

PM7_Electrophilicity_ev 2.097337301587302

OPENEYE_Name 5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-[(1~{R})-1-methylsulfonylspiro[indoline-3,4'-piperidin-1-ium]-1'-yl]butyl]-2-oxo-1~{H}-imidazol-4-olate

SMILES c1ccc(cc1)Cc2c(n(c(=O)[nH]2)CC(c3cccc(c3)Cl)CC[NH+]4CCC5(c6ccccc6N(C5)S(=O)(=O)C)CC4)[O-]

Canonical_SMILES Clc1cccc(c1)[C@H](Cn1c(=O)[nH]c(c1O)Cc1ccccc1)CC[N@@H+]1CC[C@@]2(CC1)CN(c1c2cccc1)S(=O)(=O)C

InChI 1/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,39H,14-20,22-23H2,1H3,(H,35,40)/f/h39h,35-36H

InChI_3D 1S/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,39H,14-20,22-23H2,1H3,(H,35,40)/p+1/t26-/m0/s1

AuxInfo 1/1/N:28,1,3,4,2,5,6,8,9,10,12,7,11,30,22,23,32,25,26,29,13,31,24,15,16,33,18,14,19,17,20,21,27,43,34,37,36,35,38,39,40,41,42/E:(3,4)(8,9)(15,16)(18,19)(41,42)/F:m/E:m/CRV:43.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;;d19;;;;;s22;s23;s14s22s23s24;;s15s19;;;s30;s16s30s31;s19s21;s17s24;s20s21s31;s25s26s32;s20;d21;;;s28s35d40d41;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s37;/rC:-2.3616,-3.2414,0;4.3797,8.112,0;-2.7697,-2.3284,0;-1.3675,-3.3501,0;4.7529,9.0398,0;-2.7523,2.6679,0;3.3897,7.9713,0;-2.1778,-1.516,0;-.7755,-2.5376,0;-1.7523,2.6738,0;4.1361,9.8269,0;-3.2575,3.537,0;-1.7575,4.4089,0;2.7728,8.7584,0;-1.1777,-1.6165,0;-1.2524,3.5399,0;3.146,9.6862,0;-2.7627,4.4119,0;;-.3065,.9519,0;1.3131,.9519,0;.7901,8.9988,0;2.1186,7.8875,0;1.5317,9.7966,0;.1485,8.2318,0;1.477,7.1205,0;1.7751,8.8266,0;2.5154,12.3231,0;-.5889,-.8082,0;.4961,4.5426,0;.4992,2.5426,0;.4946,5.5426,0;.4976,3.5426,0;1.0014,0,0;2.379,10.3278,0;.5007,1.5426,0;.4919,7.2926,0;-1.2577,1.2606,0;2.2646,1.2597,0;3.4449,11.2572,0;1.4495,11.3937,0;2.4472,11.3255,0;-3.2653,5.2764,0;-2.656,-3.6455,0;4.6882,7.7185,0;-3.267,-2.2762,0;-1.1654,-3.8074,0;5.2479,9.1101,0;-3.0004,2.2338,0;3.2031,7.5075,0;-2.3819,-1.0595,0;-.2785,-2.592,0;-1.501,2.2416,0;4.3226,10.2907,0;-3.7575,3.534,0;-1.5076,4.842,0;.3567,9.2481,0;.9604,9.4689,0;2.5512,8.1381,0;2.4406,7.5049,0;1.0621,9.6248,0;1.3119,10.2456,0;-.2842,7.9811,0;-.1735,8.6143,0;1.9104,6.8711,0;1.3067,6.6503,0;2.0166,12.3572,0;3.0143,12.289,0;2.5495,12.822,0;-.993,-.5138,0;-.1847,-1.1027,0;.9961,4.5434,0;-.0039,4.5418,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;1.2948,-.4048,0;-.0004,7.205,0;

Duplicates CHEMBL103606_s0_p0_t1;CHEMBL103606_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t1.sdf

Formula	C₃₃H₃₇ClN₄O₄S
MW	621.19
InChIKey	NKIOYRKDFIGOMS-MAVXBVJTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
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	5.55
logP	6.4114
PSA	108.22
MR	179.765
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.74877
PM7_Total_Energy_ev	-6921.48399
PM7_Electronic_Energy_ev	-77742.12055
PM7_Dipole_Debye	7.6466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.785
PM7_LUMO_Energy_ev	-0.485
PM7_COSMO_Area_square_ang	530.63
PM7_COSMO_Volue_cubic_ang	720.96
PM7_Electron_Affinity_ev	0.485
PM7_Ionization_Energy_ev	6.785
PM7_Energy_Gap_ev	6.3
PM7_Global_Hardness_ev	3.15
PM7_Global_Softness_ev	0.31746031746031744
PM7_Chemical_Potential_ev	-3.635
PM7_Electronigativity_ev	3.635
PM7_Back_Donation_Energy_ev	-0.7875
PM7_Electrophilicity_ev	2.097337301587302
OPENEYE_Name	5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-[(1~{R})-1-methylsulfonylspiro[indoline-3,4'-piperidin-1-ium]-1'-yl]butyl]-2-oxo-1~{H}-imidazol-4-olate
SMILES	c1ccc(cc1)Cc2c(n(c(=O)[nH]2)CC(c3cccc(c3)Cl)CC[NH+]4CCC5(c6ccccc6N(C5)S(=O)(=O)C)CC4)[O-]
Canonical_SMILES	Clc1cccc(c1)[C@H](Cn1c(=O)[nH]c(c1O)Cc1ccccc1)CC[N@@H+]1CC[C@@]2(CC1)CN(c1c2cccc1)S(=O)(=O)C
InChI	1/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,39H,14-20,22-23H2,1H3,(H,35,40)/f/h39h,35-36H
InChI_3D	1S/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,39H,14-20,22-23H2,1H3,(H,35,40)/p+1/t26-/m0/s1
AuxInfo	1/1/N:28,1,3,4,2,5,6,8,9,10,12,7,11,30,22,23,32,25,26,29,13,31,24,15,16,33,18,14,19,17,20,21,27,43,34,37,36,35,38,39,40,41,42/E:(3,4)(8,9)(15,16)(18,19)(41,42)/F:m/E:m/CRV:43.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;;d19;;;;;s22;s23;s14s22s23s24;;s15s19;;;s30;s16s30s31;s19s21;s17s24;s20s21s31;s25s26s32;s20;d21;;;s28s35d40d41;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s37;/rC:-2.3616,-3.2414,0;4.3797,8.112,0;-2.7697,-2.3284,0;-1.3675,-3.3501,0;4.7529,9.0398,0;-2.7523,2.6679,0;3.3897,7.9713,0;-2.1778,-1.516,0;-.7755,-2.5376,0;-1.7523,2.6738,0;4.1361,9.8269,0;-3.2575,3.537,0;-1.7575,4.4089,0;2.7728,8.7584,0;-1.1777,-1.6165,0;-1.2524,3.5399,0;3.146,9.6862,0;-2.7627,4.4119,0;;-.3065,.9519,0;1.3131,.9519,0;.7901,8.9988,0;2.1186,7.8875,0;1.5317,9.7966,0;.1485,8.2318,0;1.477,7.1205,0;1.7751,8.8266,0;2.5154,12.3231,0;-.5889,-.8082,0;.4961,4.5426,0;.4992,2.5426,0;.4946,5.5426,0;.4976,3.5426,0;1.0014,0,0;2.379,10.3278,0;.5007,1.5426,0;.4919,7.2926,0;-1.2577,1.2606,0;2.2646,1.2597,0;3.4449,11.2572,0;1.4495,11.3937,0;2.4472,11.3255,0;-3.2653,5.2764,0;-2.656,-3.6455,0;4.6882,7.7185,0;-3.267,-2.2762,0;-1.1654,-3.8074,0;5.2479,9.1101,0;-3.0004,2.2338,0;3.2031,7.5075,0;-2.3819,-1.0595,0;-.2785,-2.592,0;-1.501,2.2416,0;4.3226,10.2907,0;-3.7575,3.534,0;-1.5076,4.842,0;.3567,9.2481,0;.9604,9.4689,0;2.5512,8.1381,0;2.4406,7.5049,0;1.0621,9.6248,0;1.3119,10.2456,0;-.2842,7.9811,0;-.1735,8.6143,0;1.9104,6.8711,0;1.3067,6.6503,0;2.0166,12.3572,0;3.0143,12.289,0;2.5495,12.822,0;-.993,-.5138,0;-.1847,-1.1027,0;.9961,4.5434,0;-.0039,4.5418,0;.9992,2.5434,0;-.0008,2.5418,0;-.0054,5.5418,0;.9946,5.5434,0;.9976,3.5434,0;1.2948,-.4048,0;-.0004,7.205,0;
Duplicates	CHEMBL103606_s0_p0_t1;CHEMBL103606_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t1.sdf