CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195146_p7 (2537830)

Formula C₂₉H₃₇N₅O₈S

MW 615.7

InChIKey LWGDXGIKDSEBGF-MOEQYXSANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.56

logP 1.7243

PSA 196.2

MR 160.579

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -269.0563

PM7_Total_Energy_ev -7531.6096

PM7_Electronic_Energy_ev -78744.28657

PM7_Dipole_Debye 15.56255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 555.86

PM7_COSMO_Volue_cubic_ang 717.91

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.82

PM7_Global_Hardness_ev 4.41

PM7_Global_Softness_ev 0.22675736961451248

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -1.1025

PM7_Electrophilicity_ev 2.5441234693877552

OPENEYE_Name 3-[[(2~{S})-3-[(2~{S})-2-[[(1~{R})-indan-1-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2~{S})-2-(methylammonio)propanoyl]amino]-3-oxo-propyl]carbamoyl]-4-methoxy-benzenesulfonate

SMILES c1ccc2c(c1)CCC2NC(=O)C3CCCN3C(=O)C(CNC(=O)c4cc(ccc4OC)S(=O)(=O)[O-])NC(=O)C(C)[NH2+]C

Canonical_SMILES COc1ccc(cc1C(=O)NC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c1cccc2)NC(=O)[C@@H]([NH2+]C)C)S(=O)(=O)O

InChI 1/C29H37N5O8S/c1-17(30-2)26(35)33-23(16-31-27(36)21-15-19(43(39,40)41)11-13-25(21)42-3)29(38)34-14-6-9-24(34)28(37)32-22-12-10-18-7-4-5-8-20(18)22/h4-5,7-8,11,13,15,17,22-24,30H,6,9-10,12,14,16H2,1-3H3,(H,31,36)(H,32,37)(H,33,35)(H,39,40,41)/f/h30-33H

InChI_3D 1S/C29H37N5O8S/c1-17(30-2)26(35)33-23(16-31-27(36)21-15-19(43(39,40)41)11-13-25(21)42-3)29(38)34-14-6-9-24(34)28(37)32-22-12-10-18-7-4-5-8-20(18)22/h4-5,7-8,11,13,15,17,22-24,30H,6,9-10,12,14,16H2,1-3H3,(H,31,36)(H,32,37)(H,33,35)(H,39,40,41)/p+1/t17-,22+,23-,24-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,19,3,4,20,17,6,18,5,21,7,27,29,9,12,10,8,22,28,23,11,16,13,14,15,34,31,32,33,30,38,35,36,37,39,40,41,42,43/E:(39,40,41)/F:m/E:m/CRV:43.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d8;s6d7;s8;;;;s9;s17;;s19;s19;s10s18;s14s20;;;;;s15s27;s16s24;s15s21s23;s13s27;s14s22;s16s28;s25s29;d13;d14;d15;d16;;;;s11s26;s12d39d40s41;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s31;s32;s33;s34;s34;/rC:5.003,-2.3955,0;3.9972,-2.3944,0;5.5119,-1.5281,0;3.5003,-1.5258,0;4.8207,7.803,0;5.6927,7.303,0;4.8297,5.7979,0;3.9576,6.2979,0;5.005,-.6595,0;3.9979,-.6584,0;3.9576,7.2979,0;5.7016,6.2979,0;3.0924,5.7966,0;1.8142,1.8173,0;.4981,3.2926,0;-.1379,4.6577,0;5.317,.298,0;4.5031,.8909,0;;1.0015,0,0;-.3065,.9518,0;3.6876,.2998,0;1.3133,.9518,0;.226,6.0242,0;-2.3698,4.5203,0;3.0871,8.7953,0;2.2286,4.2952,0;1.3634,3.7939,0;-.6393,5.5229,0;.5008,1.5426,0;3.0939,4.7966,0;2.8142,1.8162,0;.8621,4.6592,0;-1.5045,5.0216,0;2.2256,6.2952,0;1.3151,2.6838,0;-.3687,3.7913,0;-.6366,3.7909,0;7.0665,6.668,0;6.0717,4.933,0;7.4366,5.3031,0;3.09,7.7953,0;6.5691,5.8005,0;5.2513,-2.8295,0;3.7462,-2.8268,0;6.0119,-1.5286,0;3.0003,-1.5256,0;4.8184,8.303,0;6.1242,7.5556,0;4.8297,5.2979,0;5.7736,.0941,0;5.5675,.7307,0;4.8381,1.262,0;4.1689,1.2628,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;3.2306,.0969,0;1.7697,.7476,0;.4767,5.5916,0;-.0247,6.4569,0;.6586,6.2749,0;-2.6204,4.9529,0;-2.1191,4.0876,0;-2.8024,4.2696,0;3.5871,8.7968,0;2.5871,8.7938,0;3.0856,9.2953,0;1.978,4.7279,0;2.4793,3.8626,0;1.614,3.3613,0;-.8899,5.9555,0;3.5273,4.5472,0;3.0647,2.249,0;1.1114,5.0926,0;-1.2539,4.589,0;-1.7552,5.4542,0;

Duplicates CHEMBL5195146_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195146_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195146_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195146_p7.sdf

Formula	C₂₉H₃₇N₅O₈S
MW	615.7
InChIKey	LWGDXGIKDSEBGF-MOEQYXSANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.56
logP	1.7243
PSA	196.2
MR	160.579
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-269.0563
PM7_Total_Energy_ev	-7531.6096
PM7_Electronic_Energy_ev	-78744.28657
PM7_Dipole_Debye	15.56255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	555.86
PM7_COSMO_Volue_cubic_ang	717.91
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.82
PM7_Global_Hardness_ev	4.41
PM7_Global_Softness_ev	0.22675736961451248
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-1.1025
PM7_Electrophilicity_ev	2.5441234693877552
OPENEYE_Name	3-[[(2~{S})-3-[(2~{S})-2-[[(1~{R})-indan-1-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2~{S})-2-(methylammonio)propanoyl]amino]-3-oxo-propyl]carbamoyl]-4-methoxy-benzenesulfonate
SMILES	c1ccc2c(c1)CCC2NC(=O)C3CCCN3C(=O)C(CNC(=O)c4cc(ccc4OC)S(=O)(=O)[O-])NC(=O)C(C)[NH2+]C
Canonical_SMILES	COc1ccc(cc1C(=O)NC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c1cccc2)NC(=O)[C@@H]([NH2+]C)C)S(=O)(=O)O
InChI	1/C29H37N5O8S/c1-17(30-2)26(35)33-23(16-31-27(36)21-15-19(43(39,40)41)11-13-25(21)42-3)29(38)34-14-6-9-24(34)28(37)32-22-12-10-18-7-4-5-8-20(18)22/h4-5,7-8,11,13,15,17,22-24,30H,6,9-10,12,14,16H2,1-3H3,(H,31,36)(H,32,37)(H,33,35)(H,39,40,41)/f/h30-33H
InChI_3D	1S/C29H37N5O8S/c1-17(30-2)26(35)33-23(16-31-27(36)21-15-19(43(39,40)41)11-13-25(21)42-3)29(38)34-14-6-9-24(34)28(37)32-22-12-10-18-7-4-5-8-20(18)22/h4-5,7-8,11,13,15,17,22-24,30H,6,9-10,12,14,16H2,1-3H3,(H,31,36)(H,32,37)(H,33,35)(H,39,40,41)/p+1/t17-,22+,23-,24-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,19,3,4,20,17,6,18,5,21,7,27,29,9,12,10,8,22,28,23,11,16,13,14,15,34,31,32,33,30,38,35,36,37,39,40,41,42,43/E:(39,40,41)/F:m/E:m/CRV:43.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d8;s6d7;s8;;;;s9;s17;;s19;s19;s10s18;s14s20;;;;;s15s27;s16s24;s15s21s23;s13s27;s14s22;s16s28;s25s29;d13;d14;d15;d16;;;;s11s26;s12d39d40s41;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s31;s32;s33;s34;s34;/rC:5.003,-2.3955,0;3.9972,-2.3944,0;5.5119,-1.5281,0;3.5003,-1.5258,0;4.8207,7.803,0;5.6927,7.303,0;4.8297,5.7979,0;3.9576,6.2979,0;5.005,-.6595,0;3.9979,-.6584,0;3.9576,7.2979,0;5.7016,6.2979,0;3.0924,5.7966,0;1.8142,1.8173,0;.4981,3.2926,0;-.1379,4.6577,0;5.317,.298,0;4.5031,.8909,0;;1.0015,0,0;-.3065,.9518,0;3.6876,.2998,0;1.3133,.9518,0;.226,6.0242,0;-2.3698,4.5203,0;3.0871,8.7953,0;2.2286,4.2952,0;1.3634,3.7939,0;-.6393,5.5229,0;.5008,1.5426,0;3.0939,4.7966,0;2.8142,1.8162,0;.8621,4.6592,0;-1.5045,5.0216,0;2.2256,6.2952,0;1.3151,2.6838,0;-.3687,3.7913,0;-.6366,3.7909,0;7.0665,6.668,0;6.0717,4.933,0;7.4366,5.3031,0;3.09,7.7953,0;6.5691,5.8005,0;5.2513,-2.8295,0;3.7462,-2.8268,0;6.0119,-1.5286,0;3.0003,-1.5256,0;4.8184,8.303,0;6.1242,7.5556,0;4.8297,5.2979,0;5.7736,.0941,0;5.5675,.7307,0;4.8381,1.262,0;4.1689,1.2628,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;3.2306,.0969,0;1.7697,.7476,0;.4767,5.5916,0;-.0247,6.4569,0;.6586,6.2749,0;-2.6204,4.9529,0;-2.1191,4.0876,0;-2.8024,4.2696,0;3.5871,8.7968,0;2.5871,8.7938,0;3.0856,9.2953,0;1.978,4.7279,0;2.4793,3.8626,0;1.614,3.3613,0;-.8899,5.9555,0;3.5273,4.5472,0;3.0647,2.249,0;1.1114,5.0926,0;-1.2539,4.589,0;-1.7552,5.4542,0;
Duplicates	CHEMBL5195146_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195146_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195146_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195146_p7.sdf