CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108895 (9518)

Formula C₃₀H₃₇N₃O₇S

MW 583.7

InChIKey KCYUBTWJISRWHM-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.01

logP 4.4063

PSA 166.06

MR 155.326

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.70427

PM7_Total_Energy_ev -6987.81447

PM7_Electronic_Energy_ev -77629.14923

PM7_Dipole_Debye 4.99483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 486.65

PM7_COSMO_Volue_cubic_ang 709.29

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 3.5412117531396676

OPENEYE_Name [4-[(2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-ethoxy-3-oxo-propyl]phenyl] pyridine-4-carboxylate

SMILES c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)OC(=O)c3ccncc3

Canonical_SMILES CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)OC(=O)c1ccncc1

InChI 1/C30H37N3O7S/c1-5-39-28(37)24(18-21-8-10-23(11-9-21)40-27(36)22-12-16-31-17-13-22)32-29(38)30(14-6-7-15-30)33-26(35)25(19(2)3)41-20(4)34/h8-13,16-17,19,24-25H,5-7,14-15,18H2,1-4H3,(H,32,38)(H,33,35)/f/h32-33H

InChI_3D 1S/C30H37N3O7S/c1-5-39-28(37)24(18-21-8-10-23(11-9-21)40-27(36)22-12-16-31-17-13-22)32-29(38)30(14-6-7-15-30)33-26(35)25(19(2)3)41-20(4)34/h8-13,16-17,19,24-25H,5-7,14-15,18H2,1-4H3,(H,32,38)(H,33,35)/t24-,25+/m0/s1

AuxInfo 1/1/N:23,24,25,22,27,17,18,1,2,3,4,5,6,19,20,7,8,26,30,16,10,9,11,29,28,14,12,15,13,21,31,32,33,38,36,34,37,35,40,39,41/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s5d6;s1d2;s3d4;s9;;;;;;s17;s17;s18;s13s19s20;s16;;;;s10;s23;s14;s15s26;s24s25s28;s7d8;s13s29;s14s21;d12;d13;d14;d15;d16;s11s12;s15s27;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;/rC:1.7335,-4.0129,0;-.0015,-4.0129,0;1.7335,-3.0077,0;-.0015,-3.0077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5104,0;.866,-2.5,0;0,-1,0;0,-8.0104,0;-2.3295,-10.3818,0;1.866,-6.5104,0;-4.723,-9.2543,0;1.4011,-10.5689,0;.6578,-11.2404,0;.9943,-9.6539,0;-.2119,-10.7379,0;0,-9.7604,0;-5.7173,-9.1478,0;4.366,-7.3764,0;-4.4246,-11.163,0;-3.5369,-12.2638,0;.866,-5.5104,0;3.366,-7.3764,0;-3.3238,-10.2752,0;.866,-6.5104,0;-3.4303,-11.2695,0;0,2.0104,0;.866,-7.5104,0;-1.74,-9.5739,0;-.866,-1.5,0;-.866,-7.5104,0;-1.9246,-11.2961,0;2.366,-5.6444,0;-4.1335,-8.4465,0;.866,-1.5,0;2.366,-7.3764,0;-4.3181,-10.1687,0;2.1662,-4.2635,0;-.4341,-4.2635,0;2.1673,-2.759,0;-.4352,-2.759,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6953,-10.9732,0;1.834,-10.3189,0;.3641,-11.645,0;1.0297,-11.5746,0;1.4698,-9.4992,0;.8898,-9.1649,0;-.687,-10.5821,0;-.416,-11.1944,0;-5.664,-8.6506,0;-5.7705,-9.6449,0;-6.2144,-9.0945,0;4.366,-7.8764,0;4.366,-6.8764,0;4.866,-7.3764,0;-4.3714,-10.6658,0;-4.4779,-11.6601,0;-4.9218,-11.1097,0;-4.034,-12.2106,0;-3.0397,-12.3171,0;-3.5901,-12.761,0;1.366,-5.5104,0;.366,-5.5104,0;3.366,-6.8764,0;3.366,-7.8764,0;-3.2705,-9.7781,0;.366,-6.5104,0;-2.9332,-11.3228,0;1.299,-7.7604,0;-1.9425,-9.1168,0;

Duplicates CHEMBL108895

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108895.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108895.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108895.sdf

Formula	C₃₀H₃₇N₃O₇S
MW	583.7
InChIKey	KCYUBTWJISRWHM-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.01
logP	4.4063
PSA	166.06
MR	155.326
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.70427
PM7_Total_Energy_ev	-6987.81447
PM7_Electronic_Energy_ev	-77629.14923
PM7_Dipole_Debye	4.99483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	486.65
PM7_COSMO_Volue_cubic_ang	709.29
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	3.5412117531396676
OPENEYE_Name	[4-[(2~{S})-2-[[1-[[(2~{R})-2-acetylsulfanyl-3-methyl-butanoyl]amino]cyclopentanecarbonyl]amino]-3-ethoxy-3-oxo-propyl]phenyl] pyridine-4-carboxylate
SMILES	c1cc(ccc1CC(C(=O)OCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C)OC(=O)c3ccncc3
Canonical_SMILES	CCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C)Cc1ccc(cc1)OC(=O)c1ccncc1
InChI	1/C30H37N3O7S/c1-5-39-28(37)24(18-21-8-10-23(11-9-21)40-27(36)22-12-16-31-17-13-22)32-29(38)30(14-6-7-15-30)33-26(35)25(19(2)3)41-20(4)34/h8-13,16-17,19,24-25H,5-7,14-15,18H2,1-4H3,(H,32,38)(H,33,35)/f/h32-33H
InChI_3D	1S/C30H37N3O7S/c1-5-39-28(37)24(18-21-8-10-23(11-9-21)40-27(36)22-12-16-31-17-13-22)32-29(38)30(14-6-7-15-30)33-26(35)25(19(2)3)41-20(4)34/h8-13,16-17,19,24-25H,5-7,14-15,18H2,1-4H3,(H,32,38)(H,33,35)/t24-,25+/m0/s1
AuxInfo	1/1/N:23,24,25,22,27,17,18,1,2,3,4,5,6,19,20,7,8,26,30,16,10,9,11,29,28,14,12,15,13,21,31,32,33,38,36,34,37,35,40,39,41/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s5d6;s1d2;s3d4;s9;;;;;;s17;s17;s18;s13s19s20;s16;;;;s10;s23;s14;s15s26;s24s25s28;s7d8;s13s29;s14s21;d12;d13;d14;d15;d16;s11s12;s15s27;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;/rC:1.7335,-4.0129,0;-.0015,-4.0129,0;1.7335,-3.0077,0;-.0015,-3.0077,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-4.5104,0;.866,-2.5,0;0,-1,0;0,-8.0104,0;-2.3295,-10.3818,0;1.866,-6.5104,0;-4.723,-9.2543,0;1.4011,-10.5689,0;.6578,-11.2404,0;.9943,-9.6539,0;-.2119,-10.7379,0;0,-9.7604,0;-5.7173,-9.1478,0;4.366,-7.3764,0;-4.4246,-11.163,0;-3.5369,-12.2638,0;.866,-5.5104,0;3.366,-7.3764,0;-3.3238,-10.2752,0;.866,-6.5104,0;-3.4303,-11.2695,0;0,2.0104,0;.866,-7.5104,0;-1.74,-9.5739,0;-.866,-1.5,0;-.866,-7.5104,0;-1.9246,-11.2961,0;2.366,-5.6444,0;-4.1335,-8.4465,0;.866,-1.5,0;2.366,-7.3764,0;-4.3181,-10.1687,0;2.1662,-4.2635,0;-.4341,-4.2635,0;2.1673,-2.759,0;-.4352,-2.759,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6953,-10.9732,0;1.834,-10.3189,0;.3641,-11.645,0;1.0297,-11.5746,0;1.4698,-9.4992,0;.8898,-9.1649,0;-.687,-10.5821,0;-.416,-11.1944,0;-5.664,-8.6506,0;-5.7705,-9.6449,0;-6.2144,-9.0945,0;4.366,-7.8764,0;4.366,-6.8764,0;4.866,-7.3764,0;-4.3714,-10.6658,0;-4.4779,-11.6601,0;-4.9218,-11.1097,0;-4.034,-12.2106,0;-3.0397,-12.3171,0;-3.5901,-12.761,0;1.366,-5.5104,0;.366,-5.5104,0;3.366,-6.8764,0;3.366,-7.8764,0;-3.2705,-9.7781,0;.366,-6.5104,0;-2.9332,-11.3228,0;1.299,-7.7604,0;-1.9425,-9.1168,0;
Duplicates	CHEMBL108895
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108895.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108895.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108895.sdf