CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107986_p7 (8546)

Formula C₃₀H₄₆N₃O₇S

MW 592.77

InChIKey POQDFHFNUTVTRE-VGQMQEQJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.97

logP 3.7423

PSA 160.77

MR 163.74

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.94524

PM7_Total_Energy_ev -7103.27831

PM7_Electronic_Energy_ev -84306.07321

PM7_Dipole_Debye 13.21537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.591

PM7_LUMO_Energy_ev -4.308

PM7_COSMO_Area_square_ang 485.26

PM7_COSMO_Volue_cubic_ang 759.68

PM7_Electron_Affinity_ev 4.308

PM7_Ionization_Energy_ev 11.591

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -7.9495

PM7_Electronigativity_ev 7.9495

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 8.67699440477825

OPENEYE_Name butyl (2~{S})-3-(4-hydroxyphenyl)-2-[[1-[[(2~{R})-3-methyl-2-(2-morpholin-4-ium-4-ylacetyl)sulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoate

SMILES c1cc(ccc1CC(C(=O)OCCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C[NH+]3CCOCC3)O

Canonical_SMILES CCCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C[NH+]1CCOCC1)Cc1ccc(cc1)O

InChI 1/C30H45N3O7S/c1-4-5-16-40-28(37)24(19-22-8-10-23(34)11-9-22)31-29(38)30(12-6-7-13-30)32-27(36)26(21(2)3)41-25(35)20-33-14-17-39-18-15-33/h8-11,21,24,26,34H,4-7,12-20H2,1-3H3,(H,31,38)(H,32,36)/p+1/fC30H46N3O7S/h31-33H/q+1

InChI_3D 1S/C30H45N3O7S/c1-4-5-16-40-28(37)24(19-22-8-10-23(34)11-9-22)31-29(38)30(12-6-7-13-30)32-27(36)26(21(2)3)41-25(35)20-33-14-17-39-18-15-33/h8-11,21,24,26,34H,4-7,12-20H2,1-3H3,(H,31,38)(H,32,36)/p+1/t24-,26+/m0/s1

AuxInfo 1/1/N:20,21,22,25,26,11,12,1,2,3,4,13,14,15,16,27,17,18,23,24,30,5,6,29,10,28,8,9,7,19,32,33,31,39,37,35,36,34,38,40,41/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;;;s15;s16;s7s13s14;;;;s5;s10;s20;s25;s26;s8;s9s23;s21s22s28;s15s16s24;s7s29;s8s19;d7;d8;d9;d10;s17s18;s6;s9s27;s10s28;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s39;s31;/rC:-5.1002,-6.0712,0;-4.6202,-7.7385,0;-6.0661,-6.3493,0;-5.5861,-8.0166,0;-4.3821,-6.7672,0;-6.314,-7.3234,0;-2.0429,-4.5328,0;-.1613,-3.3156,0;-2.1835,-7.1748,0;2.1516,-2.0308,0;-4.0971,-2.4618,0;-3.5686,-1.6109,0;-3.4531,-3.2286,0;-2.5938,-1.8531,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.527,-2.8511,0;-1.7707,-11.7388,0;1.9814,-3.9552,0;1.1691,-5.1128,0;-3.4211,-6.4905,0;1.5095,-1.2642,0;-2.0474,-10.7778,0;-2.3241,-9.8169,0;-2.6007,-8.8559,0;.8237,-3.1429,0;-2.4601,-6.2139,0;.9964,-4.1279,0;.8675,-.4975,0;-2.7368,-5.2529,0;-.8033,-2.5489,0;-1.0723,-4.7737,0;-.5042,-4.2549,0;-1.2129,-7.4157,0;3.1366,-1.8581,0;.8675,1.5129,0;-7.275,-7.6,0;-2.8774,-7.8949,0;1.8087,-2.9702,0;-4.979,-5.5861,0;-4.2596,-8.0849,0;-6.4251,-6.0013,0;-5.7051,-8.5022,0;-4.4917,-2.1547,0;-4.444,-2.8219,0;-3.3983,-1.1408,0;-4.0185,-1.3926,0;-3.8672,-3.5088,0;-3.2174,-3.6696,0;-2.0942,-1.8714,0;-2.524,-1.358,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-2.2512,-11.8771,0;-1.2903,-11.6005,0;-1.6324,-12.2193,0;1.895,-3.4627,0;2.0677,-4.4477,0;2.4738,-3.8688,0;1.6616,-5.0265,0;.6766,-5.1992,0;1.2554,-5.6053,0;-3.2828,-6.971,0;-3.5594,-6.01,0;1.8929,-.9431,0;1.1262,-1.5852,0;-1.5669,-10.6395,0;-2.5279,-10.9162,0;-1.8436,-9.6785,0;-2.8045,-9.9552,0;-2.1202,-8.7176,0;-3.0812,-8.9942,0;.7373,-2.6504,0;-1.9796,-6.0755,0;.5039,-4.2142,0;-3.2221,-5.1325,0;-.6319,-2.0792,0;-7.635,-7.2531,0;.5465,-.8808,0;

Duplicates CHEMBL107986_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p7.sdf

Formula	C₃₀H₄₆N₃O₇S
MW	592.77
InChIKey	POQDFHFNUTVTRE-VGQMQEQJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.97
logP	3.7423
PSA	160.77
MR	163.74
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.94524
PM7_Total_Energy_ev	-7103.27831
PM7_Electronic_Energy_ev	-84306.07321
PM7_Dipole_Debye	13.21537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.591
PM7_LUMO_Energy_ev	-4.308
PM7_COSMO_Area_square_ang	485.26
PM7_COSMO_Volue_cubic_ang	759.68
PM7_Electron_Affinity_ev	4.308
PM7_Ionization_Energy_ev	11.591
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-7.9495
PM7_Electronigativity_ev	7.9495
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	8.67699440477825
OPENEYE_Name	butyl (2~{S})-3-(4-hydroxyphenyl)-2-[[1-[[(2~{R})-3-methyl-2-(2-morpholin-4-ium-4-ylacetyl)sulfanyl-butanoyl]amino]cyclopentanecarbonyl]amino]propanoate
SMILES	c1cc(ccc1CC(C(=O)OCCCC)NC(=O)C2(CCCC2)NC(=O)C(C(C)C)SC(=O)C[NH+]3CCOCC3)O
Canonical_SMILES	CCCCOC(=O)[C@@H](NC(=O)C1(CCCC1)NC(=O)[C@@H](C(C)C)SC(=O)C[NH+]1CCOCC1)Cc1ccc(cc1)O
InChI	1/C30H45N3O7S/c1-4-5-16-40-28(37)24(19-22-8-10-23(34)11-9-22)31-29(38)30(12-6-7-13-30)32-27(36)26(21(2)3)41-25(35)20-33-14-17-39-18-15-33/h8-11,21,24,26,34H,4-7,12-20H2,1-3H3,(H,31,38)(H,32,36)/p+1/fC30H46N3O7S/h31-33H/q+1
InChI_3D	1S/C30H45N3O7S/c1-4-5-16-40-28(37)24(19-22-8-10-23(34)11-9-22)31-29(38)30(12-6-7-13-30)32-27(36)26(21(2)3)41-25(35)20-33-14-17-39-18-15-33/h8-11,21,24,26,34H,4-7,12-20H2,1-3H3,(H,31,38)(H,32,36)/p+1/t24-,26+/m0/s1
AuxInfo	1/1/N:20,21,22,25,26,11,12,1,2,3,4,13,14,15,16,27,17,18,23,24,30,5,6,29,10,28,8,9,7,19,32,33,31,39,37,35,36,34,38,40,41/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;;;s15;s16;s7s13s14;;;;s5;s10;s20;s25;s26;s8;s9s23;s21s22s28;s15s16s24;s7s29;s8s19;d7;d8;d9;d10;s17s18;s6;s9s27;s10s28;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s33;s39;s31;/rC:-5.1002,-6.0712,0;-4.6202,-7.7385,0;-6.0661,-6.3493,0;-5.5861,-8.0166,0;-4.3821,-6.7672,0;-6.314,-7.3234,0;-2.0429,-4.5328,0;-.1613,-3.3156,0;-2.1835,-7.1748,0;2.1516,-2.0308,0;-4.0971,-2.4618,0;-3.5686,-1.6109,0;-3.4531,-3.2286,0;-2.5938,-1.8531,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-2.527,-2.8511,0;-1.7707,-11.7388,0;1.9814,-3.9552,0;1.1691,-5.1128,0;-3.4211,-6.4905,0;1.5095,-1.2642,0;-2.0474,-10.7778,0;-2.3241,-9.8169,0;-2.6007,-8.8559,0;.8237,-3.1429,0;-2.4601,-6.2139,0;.9964,-4.1279,0;.8675,-.4975,0;-2.7368,-5.2529,0;-.8033,-2.5489,0;-1.0723,-4.7737,0;-.5042,-4.2549,0;-1.2129,-7.4157,0;3.1366,-1.8581,0;.8675,1.5129,0;-7.275,-7.6,0;-2.8774,-7.8949,0;1.8087,-2.9702,0;-4.979,-5.5861,0;-4.2596,-8.0849,0;-6.4251,-6.0013,0;-5.7051,-8.5022,0;-4.4917,-2.1547,0;-4.444,-2.8219,0;-3.3983,-1.1408,0;-4.0185,-1.3926,0;-3.8672,-3.5088,0;-3.2174,-3.6696,0;-2.0942,-1.8714,0;-2.524,-1.358,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-2.2512,-11.8771,0;-1.2903,-11.6005,0;-1.6324,-12.2193,0;1.895,-3.4627,0;2.0677,-4.4477,0;2.4738,-3.8688,0;1.6616,-5.0265,0;.6766,-5.1992,0;1.2554,-5.6053,0;-3.2828,-6.971,0;-3.5594,-6.01,0;1.8929,-.9431,0;1.1262,-1.5852,0;-1.5669,-10.6395,0;-2.5279,-10.9162,0;-1.8436,-9.6785,0;-2.8045,-9.9552,0;-2.1202,-8.7176,0;-3.0812,-8.9942,0;.7373,-2.6504,0;-1.9796,-6.0755,0;.5039,-4.2142,0;-3.2221,-5.1325,0;-.6319,-2.0792,0;-7.635,-7.2531,0;.5465,-.8808,0;
Duplicates	CHEMBL107986_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107986_p7.sdf