CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04593_s0_p0 (4902)

Formula C₂₇H₃₇N₇O₆S

MW 587.69

InChIKey UBGNMISWPGURDN-MOBRMOAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.8

logP 4.8739

PSA 249.79

MR 155.87

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.00873

PM7_Total_Energy_ev -7068.36263

PM7_Electronic_Energy_ev -73343.801

PM7_Dipole_Debye 12.39573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 545.39

PM7_COSMO_Volue_cubic_ang 719.12

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -5.297

PM7_Electronigativity_ev 5.297

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 3.3418543353978083

OPENEYE_Name 3-[[(1~{S},2~{R})-1-[[(1~{S})-4-amino-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-imino-butyl]carbamoyl]-2-methyl-butyl]sulfamoylmethyl]benzoic acid

SMILES c1cc(cc(c1)CS(=O)(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C(=N)N)CCC(=N)N)C(C)CC)C(=O)O

Canonical_SMILES CC[C@H]([C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=N)N)NS(=O)(=O)Cc1cccc(c1)C(=O)O)C

InChI 1/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/f/h28,30,32-33,37H,29,31H2

InChI_3D 1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23+/m1/s1

AuxInfo 1/1/N:18,19,23,1,5,2,6,7,3,4,24,22,8,20,21,27,11,12,9,10,25,15,26,13,16,17,14,29,31,28,30,32,33,34,36,37,35,40,38,39,41/E:(7,8)(9,10)(28,29)(30,31)(37,38)(39,40)/F:18,19,23,1,5,2,6,7,3,4,24,22,8,20,21,27,11,12,9,10,25,15,26,13,16,17,14,29,31,28,30,32,33,34,36,37,40,35,38,39,41/E:(7,8)(9,10)(39,40)/CRV:41.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9;s10;;;;;;s11;s12;s15;s18;s22;s16s24;s17;s19s23s26;w13;w15;s13;s15;s16s20;s17s25;s26;d14;d16;d17;;;s14;s21s34d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s34;s40;/rC:-.8675,.4975,0;;-2.8765,11.2502,0;-3.744,9.7476,0;-.8675,1.5027,0;-2.0059,10.7476,0;-2.8734,9.245,0;.8675,1.5027,0;-3.7411,10.7477,0;.8675,.4975,0;-2,9.7425,0;0,2.0104,0;-4.6071,11.2477,0;1.7328,-.0038,0;-3.7321,5.7425,0;-.268,7.7425,0;.366,6.3764,0;2.7321,4.2783,0;2.5981,6.5104,0;-1.134,9.2425,0;0,3.0104,0;-2.866,6.2425,0;2.2321,5.1444,0;-2,6.7425,0;-1.134,7.2425,0;.866,5.5104,0;1.732,6.0104,0;-5.4731,10.7477,0;-4.5981,6.2425,0;-4.6071,12.2477,0;-3.7321,4.7425,0;-.268,8.7425,0;-.634,6.3764,0;0,5.0104,0;1.7313,-1.0038,0;.5981,7.2425,0;.866,7.2425,0;-1,4.0104,0;1,4.0104,0;2.5995,.495,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-2.8772,11.7502,0;-4.1773,9.4983,0;-1.3012,1.7514,0;-1.5737,10.9989,0;-2.8749,8.745,0;1.3012,1.7514,0;2.299,4.0283,0;3.1651,4.5283,0;2.9821,3.8453,0;2.8481,6.0774,0;3.0311,6.7604,0;2.3481,6.9434,0;-.884,9.6755,0;-1.384,8.8094,0;.5,3.0104,0;-.5,3.0104,0;-2.616,5.8094,0;-3.116,6.6755,0;2.6651,5.3944,0;1.799,4.8944,0;-1.75,6.3094,0;-2.25,7.1755,0;-1.384,7.6755,0;1.116,5.0774,0;1.482,6.4434,0;-5.9061,10.9977,0;-5.0311,5.9925,0;-4.1741,12.4977,0;-5.0401,12.4977,0;-3.299,4.4925,0;-4.1651,4.4925,0;.1651,8.9925,0;-.884,5.9434,0;-.433,5.2604,0;3.0322,.2444,0;

Duplicates DB04593_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p0.sdf

Formula	C₂₇H₃₇N₇O₆S
MW	587.69
InChIKey	UBGNMISWPGURDN-MOBRMOAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.8
logP	4.8739
PSA	249.79
MR	155.87
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.00873
PM7_Total_Energy_ev	-7068.36263
PM7_Electronic_Energy_ev	-73343.801
PM7_Dipole_Debye	12.39573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	545.39
PM7_COSMO_Volue_cubic_ang	719.12
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-5.297
PM7_Electronigativity_ev	5.297
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	3.3418543353978083
OPENEYE_Name	3-[[(1~{S},2~{R})-1-[[(1~{S})-4-amino-1-[(4-carbamimidoylphenyl)methylcarbamoyl]-4-imino-butyl]carbamoyl]-2-methyl-butyl]sulfamoylmethyl]benzoic acid
SMILES	c1cc(cc(c1)CS(=O)(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C(=N)N)CCC(=N)N)C(C)CC)C(=O)O
Canonical_SMILES	CC[C@H]([C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=N)N)NS(=O)(=O)Cc1cccc(c1)C(=O)O)C
InChI	1/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/f/h28,30,32-33,37H,29,31H2
InChI_3D	1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23+/m1/s1
AuxInfo	1/1/N:18,19,23,1,5,2,6,7,3,4,24,22,8,20,21,27,11,12,9,10,25,15,26,13,16,17,14,29,31,28,30,32,33,34,36,37,35,40,38,39,41/E:(7,8)(9,10)(28,29)(30,31)(37,38)(39,40)/F:18,19,23,1,5,2,6,7,3,4,24,22,8,20,21,27,11,12,9,10,25,15,26,13,16,17,14,29,31,28,30,32,33,34,36,37,40,35,38,39,41/E:(7,8)(9,10)(39,40)/CRV:41.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9;s10;;;;;;s11;s12;s15;s18;s22;s16s24;s17;s19s23s26;w13;w15;s13;s15;s16s20;s17s25;s26;d14;d16;d17;;;s14;s21s34d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s31;s32;s33;s34;s40;/rC:-.8675,.4975,0;;-2.8765,11.2502,0;-3.744,9.7476,0;-.8675,1.5027,0;-2.0059,10.7476,0;-2.8734,9.245,0;.8675,1.5027,0;-3.7411,10.7477,0;.8675,.4975,0;-2,9.7425,0;0,2.0104,0;-4.6071,11.2477,0;1.7328,-.0038,0;-3.7321,5.7425,0;-.268,7.7425,0;.366,6.3764,0;2.7321,4.2783,0;2.5981,6.5104,0;-1.134,9.2425,0;0,3.0104,0;-2.866,6.2425,0;2.2321,5.1444,0;-2,6.7425,0;-1.134,7.2425,0;.866,5.5104,0;1.732,6.0104,0;-5.4731,10.7477,0;-4.5981,6.2425,0;-4.6071,12.2477,0;-3.7321,4.7425,0;-.268,8.7425,0;-.634,6.3764,0;0,5.0104,0;1.7313,-1.0038,0;.5981,7.2425,0;.866,7.2425,0;-1,4.0104,0;1,4.0104,0;2.5995,.495,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-2.8772,11.7502,0;-4.1773,9.4983,0;-1.3012,1.7514,0;-1.5737,10.9989,0;-2.8749,8.745,0;1.3012,1.7514,0;2.299,4.0283,0;3.1651,4.5283,0;2.9821,3.8453,0;2.8481,6.0774,0;3.0311,6.7604,0;2.3481,6.9434,0;-.884,9.6755,0;-1.384,8.8094,0;.5,3.0104,0;-.5,3.0104,0;-2.616,5.8094,0;-3.116,6.6755,0;2.6651,5.3944,0;1.799,4.8944,0;-1.75,6.3094,0;-2.25,7.1755,0;-1.384,7.6755,0;1.116,5.0774,0;1.482,6.4434,0;-5.9061,10.9977,0;-5.0311,5.9925,0;-4.1741,12.4977,0;-5.0401,12.4977,0;-3.299,4.4925,0;-4.1651,4.4925,0;.1651,8.9925,0;-.884,5.9434,0;-.433,5.2604,0;3.0322,.2444,0;
Duplicates	DB04593_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04593_s0_p0.sdf