CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00549 (588)

Formula C₃₁H₃₃N₃O₆S

MW 575.68

InChIKey YEEZWCHGZNKEEK-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.55

logP 7.2406

PSA 124.11

MR 157.816

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.8357

PM7_Total_Energy_ev -6760.23961

PM7_Electronic_Energy_ev -65618.37468

PM7_Dipole_Debye 9.51842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.104

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 566.9

PM7_COSMO_Volue_cubic_ang 664.57

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.104

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -4.303

PM7_Electronigativity_ev 4.303

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 2.43564969744804

OPENEYE_Name cyclopentyl ~{N}-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate

SMILES c1ccc(c(c1)C)S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)C

Canonical_SMILES COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)OC1CCCC1)C)C(=O)NS(=O)(=O)c1ccccc1C

InChI 1/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)/f/h32-33H

InChI_3D 1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)

AuxInfo 1/1/N:28,29,30,1,23,24,2,4,25,26,8,5,3,7,6,31,10,9,11,15,14,13,16,18,27,12,17,19,20,21,22,33,34,32,35,36,37,38,39,40,41/E:(5,6)(9,10)(37,38)/F:m/E:m/CRV:41.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s2;;;;s9;s3d10;s5;d4;d11s12;s6d12;s7d9;s10d14;d8s15;s13;;;s23;s23;s24;s25s26;s15;;;s14s16;s11s17s29;s18s22;s21;d21;d22;;;s19s30;s22s27;s20s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s33;s34;/rC:6.4878,-9.081,0;5.5082,-8.8801,0;4.6046,-3.3719,0;7.1559,-8.3368,0;4.2956,-2.4208,0;.868,1.5138,0;0,1.0058,0;5.1934,-7.9255,0;.868,-.4978,0;2.9559,-3.9128,0;3.2858,.5023,0;1.736,-.0012,0;3.9398,-4.1189,0;3.3117,-2.2146,0;6.8411,-7.3822,0;2.6938,-.3125,0;1.736,1.0058,0;;2.6369,-2.9596,0;5.8583,-7.1717,0;4.2529,-5.0686,0;-1.732,-.0025,0;-5.5137,-.4421,0;-5.725,.537,0;-4.5177,-.5459,0;-4.8557,1.0403,0;-4.1142,.3691,0;8.0103,-6.08,0;3.0028,2.268,0;.9912,-3.4996,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8653,-.5013,0;5.232,-5.2723,0;3.587,-5.8147,0;-1.7335,.9975,0;4.5954,-6.5351,0;6.4948,-5.9088,0;1.6582,-2.7545,0;-2.5974,-.5038,0;5.5451,-6.222,0;6.6444,-9.5558,0;5.1758,-9.2536,0;5.094,-3.4744,0;7.6453,-8.4393,0;4.6296,-2.0487,0;.868,2.0138,0;-.4337,1.2545,0;4.7036,-7.8251,0;.8677,-.9978,0;2.6236,-4.2863,0;3.7858,.5023,0;-6.0109,-.4955,0;-5.5129,-.9421,0;-5.9292,.9934,0;-6.2002,.3813,0;-4.6209,-1.0352,0;-4.0418,-.6992,0;-4.4837,1.3744,0;-5.1496,1.4448,0;-3.82,.7734,0;7.6383,-5.746,0;8.3823,-6.4141,0;8.3443,-5.708,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.3638,-3.8331,0;.6187,-3.1661,0;.6577,-3.8721,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.8646,-1.0013,0;5.5649,-4.8992,0;

Duplicates DB00549

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00549.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00549.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00549.sdf

Formula	C₃₁H₃₃N₃O₆S
MW	575.68
InChIKey	YEEZWCHGZNKEEK-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.55
logP	7.2406
PSA	124.11
MR	157.816
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.8357
PM7_Total_Energy_ev	-6760.23961
PM7_Electronic_Energy_ev	-65618.37468
PM7_Dipole_Debye	9.51842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.104
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	566.9
PM7_COSMO_Volue_cubic_ang	664.57
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.104
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-4.303
PM7_Electronigativity_ev	4.303
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	2.43564969744804
OPENEYE_Name	cyclopentyl ~{N}-[3-[[2-methoxy-4-(o-tolylsulfonylcarbamoyl)phenyl]methyl]-1-methyl-indol-5-yl]carbamate
SMILES	c1ccc(c(c1)C)S(=O)(=O)NC(=O)c2ccc(c(c2)OC)Cc3cn(c4c3cc(cc4)NC(=O)OC5CCCC5)C
Canonical_SMILES	COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)OC1CCCC1)C)C(=O)NS(=O)(=O)c1ccccc1C
InChI	1/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)/f/h32-33H
InChI_3D	1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
AuxInfo	1/1/N:28,29,30,1,23,24,2,4,25,26,8,5,3,7,6,31,10,9,11,15,14,13,16,18,27,12,17,19,20,21,22,33,34,32,35,36,37,38,39,40,41/E:(5,6)(9,10)(37,38)/F:m/E:m/CRV:41.6/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;d6;s2;;;;s9;s3d10;s5;d4;d11s12;s6d12;s7d9;s10d14;d8s15;s13;;;s23;s23;s24;s25s26;s15;;;s14s16;s11s17s29;s18s22;s21;d21;d22;;;s19s30;s22s27;s20s34d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s33;s34;/rC:6.4878,-9.081,0;5.5082,-8.8801,0;4.6046,-3.3719,0;7.1559,-8.3368,0;4.2956,-2.4208,0;.868,1.5138,0;0,1.0058,0;5.1934,-7.9255,0;.868,-.4978,0;2.9559,-3.9128,0;3.2858,.5023,0;1.736,-.0012,0;3.9398,-4.1189,0;3.3117,-2.2146,0;6.8411,-7.3822,0;2.6938,-.3125,0;1.736,1.0058,0;;2.6369,-2.9596,0;5.8583,-7.1717,0;4.2529,-5.0686,0;-1.732,-.0025,0;-5.5137,-.4421,0;-5.725,.537,0;-4.5177,-.5459,0;-4.8557,1.0403,0;-4.1142,.3691,0;8.0103,-6.08,0;3.0028,2.268,0;.9912,-3.4996,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8653,-.5013,0;5.232,-5.2723,0;3.587,-5.8147,0;-1.7335,.9975,0;4.5954,-6.5351,0;6.4948,-5.9088,0;1.6582,-2.7545,0;-2.5974,-.5038,0;5.5451,-6.222,0;6.6444,-9.5558,0;5.1758,-9.2536,0;5.094,-3.4744,0;7.6453,-8.4393,0;4.6296,-2.0487,0;.868,2.0138,0;-.4337,1.2545,0;4.7036,-7.8251,0;.8677,-.9978,0;2.6236,-4.2863,0;3.7858,.5023,0;-6.0109,-.4955,0;-5.5129,-.9421,0;-5.9292,.9934,0;-6.2002,.3813,0;-4.6209,-1.0352,0;-4.0418,-.6992,0;-4.4837,1.3744,0;-5.1496,1.4448,0;-3.82,.7734,0;7.6383,-5.746,0;8.3823,-6.4141,0;8.3443,-5.708,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.3638,-3.8331,0;.6187,-3.1661,0;.6577,-3.8721,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.8646,-1.0013,0;5.5649,-4.8992,0;
Duplicates	DB00549
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00549.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00549.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00549.sdf