CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193913_s0_p0 (107249)

Formula C₂₉H₃₇N₃O₈S

MW 587.69

InChIKey MSPVIJHBTIEQHK-VMTLHASONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -2.67

logP 3.1637

PSA 221.42

MR 154.014

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.86881

PM7_Total_Energy_ev -7160.77544

PM7_Electronic_Energy_ev -68978.61495

PM7_Dipole_Debye 6.32297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 573.42

PM7_COSMO_Volue_cubic_ang 722.4

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.6755

PM7_Electronigativity_ev 4.6755

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.570892655533341

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-5-oxo-1,7-diphenyl-heptyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)CCC(=O)CCC(C(c2ccccc2)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES O=C(CCc1ccccc1)CC[C@@H]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)O

InChI 1/C29H37N3O8S/c30-22(29(39)40)14-16-25(35)32-23(28(38)31-17-26(36)37)18-41-27(20-9-5-2-6-10-20)24(34)15-13-21(33)12-11-19-7-3-1-4-8-19/h1-10,22-24,27,34H,11-18,30H2,(H,31,38)(H,32,35)(H,36,37)(H,39,40)/f/h31-32,36,39H

InChI_3D 1S/C29H37N3O8S/c30-22(29(39)40)14-16-25(35)32-23(28(38)31-17-26(36)37)18-41-27(20-9-5-2-6-10-20)24(34)15-13-21(33)12-11-19-7-3-1-4-8-19/h1-10,22-24,27,34H,11-18,30H2,(H,31,38)(H,32,35)(H,36,37)(H,39,40)/t22-,23-,24+,27-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,20,24,23,21,22,25,11,12,13,28,27,29,14,16,26,15,17,30,31,32,33,40,34,36,38,35,37,39,41/E:(3,4)(5,6)(7,8)(9,10)(36,37)(39,40)/F:1,2,3,4,5,6,7,8,9,10,18,19,20,24,23,21,22,25,11,12,13,28,27,29,14,16,26,15,17,30,31,32,33,40,34,38,36,35,39,37,41/E:(3,4)(5,6)(7,8)(9,10)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s13s18;s13;s14;s16;s20;s21;;s12;s15s25;s17s24;s23s26;s28;s15s22;s14s27;d13;d14;d15;d16;d17;s16;s17;s29;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s32;s38;s39;s40;/rC:;1.5839,10.267,0;-.8675,.4975,0;.8675,.4975,0;1.0814,9.4024,0;2.5839,10.2699,0;-.8675,1.5027,0;.8675,1.5027,0;1.584,8.5319,0;3.0865,9.3994,0;0,2.0104,0;2.5891,8.5259,0;0,5.0104,0;5.8301,5.9123,0;5.4641,3.5463,0;5.9641,.9482,0;7.9282,8.2784,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;6.6962,6.4123,0;5.4641,1.8142,0;1.732,6.0104,0;7.5622,6.9123,0;4.4641,5.2784,0;3.4641,7.0104,0;4.9641,4.4123,0;8.4282,7.4123,0;2.5981,6.5104,0;9.2942,7.9123,0;4.9641,2.6803,0;5.8301,4.9123,0;-.866,5.5104,0;4.9641,6.4123,0;6.4641,3.5463,0;6.9641,.9482,0;8.4282,9.1444,0;5.4641,.0822,0;6.9282,8.2784,0;3.0981,5.6444,0;3.9641,6.1444,0;0,-.5,0;1.3339,10.7,0;-1.3001,.2469,0;1.3001,.2469,0;.5814,9.4031,0;2.8333,10.7033,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3327,8.0996,0;3.5865,9.4009,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.116,5.0774,0;.616,5.9434,0;6.4462,6.8453,0;6.9462,5.9793,0;5.8971,2.0643,0;5.0311,1.5642,0;1.982,5.5774,0;1.482,6.4434,0;7.3122,7.3453,0;7.8122,6.4793,0;4.8971,5.5284,0;4.0311,5.0284,0;3.8971,7.2604,0;4.5311,4.1623,0;8.6782,6.9793,0;2.3481,6.9434,0;9.2942,8.4123,0;9.7272,7.6623,0;4.4641,2.6803,0;6.2631,4.6623,0;5.7141,-.3508,0;6.6782,8.7114,0;2.8481,5.2114,0;

Duplicates ChEBI193913_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193913_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193913_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193913_s0_p0.sdf

Formula	C₂₉H₃₇N₃O₈S
MW	587.69
InChIKey	MSPVIJHBTIEQHK-VMTLHASONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-2.67
logP	3.1637
PSA	221.42
MR	154.014
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.86881
PM7_Total_Energy_ev	-7160.77544
PM7_Electronic_Energy_ev	-68978.61495
PM7_Dipole_Debye	6.32297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	573.42
PM7_COSMO_Volue_cubic_ang	722.4
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.6755
PM7_Electronigativity_ev	4.6755
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.570892655533341
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-5-oxo-1,7-diphenyl-heptyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)CCC(=O)CCC(C(c2ccccc2)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=C(CCc1ccccc1)CC[C@@H]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)O
InChI	1/C29H37N3O8S/c30-22(29(39)40)14-16-25(35)32-23(28(38)31-17-26(36)37)18-41-27(20-9-5-2-6-10-20)24(34)15-13-21(33)12-11-19-7-3-1-4-8-19/h1-10,22-24,27,34H,11-18,30H2,(H,31,38)(H,32,35)(H,36,37)(H,39,40)/f/h31-32,36,39H
InChI_3D	1S/C29H37N3O8S/c30-22(29(39)40)14-16-25(35)32-23(28(38)31-17-26(36)37)18-41-27(20-9-5-2-6-10-20)24(34)15-13-21(33)12-11-19-7-3-1-4-8-19/h1-10,22-24,27,34H,11-18,30H2,(H,31,38)(H,32,35)(H,36,37)(H,39,40)/t22-,23-,24+,27-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,20,24,23,21,22,25,11,12,13,28,27,29,14,16,26,15,17,30,31,32,33,40,34,36,38,35,37,39,41/E:(3,4)(5,6)(7,8)(9,10)(36,37)(39,40)/F:1,2,3,4,5,6,7,8,9,10,18,19,20,24,23,21,22,25,11,12,13,28,27,29,14,16,26,15,17,30,31,32,33,40,34,38,36,35,39,37,41/E:(3,4)(5,6)(7,8)(9,10)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s13s18;s13;s14;s16;s20;s21;;s12;s15s25;s17s24;s23s26;s28;s15s22;s14s27;d13;d14;d15;d16;d17;s16;s17;s29;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s32;s38;s39;s40;/rC:;1.5839,10.267,0;-.8675,.4975,0;.8675,.4975,0;1.0814,9.4024,0;2.5839,10.2699,0;-.8675,1.5027,0;.8675,1.5027,0;1.584,8.5319,0;3.0865,9.3994,0;0,2.0104,0;2.5891,8.5259,0;0,5.0104,0;5.8301,5.9123,0;5.4641,3.5463,0;5.9641,.9482,0;7.9282,8.2784,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;6.6962,6.4123,0;5.4641,1.8142,0;1.732,6.0104,0;7.5622,6.9123,0;4.4641,5.2784,0;3.4641,7.0104,0;4.9641,4.4123,0;8.4282,7.4123,0;2.5981,6.5104,0;9.2942,7.9123,0;4.9641,2.6803,0;5.8301,4.9123,0;-.866,5.5104,0;4.9641,6.4123,0;6.4641,3.5463,0;6.9641,.9482,0;8.4282,9.1444,0;5.4641,.0822,0;6.9282,8.2784,0;3.0981,5.6444,0;3.9641,6.1444,0;0,-.5,0;1.3339,10.7,0;-1.3001,.2469,0;1.3001,.2469,0;.5814,9.4031,0;2.8333,10.7033,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3327,8.0996,0;3.5865,9.4009,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.116,5.0774,0;.616,5.9434,0;6.4462,6.8453,0;6.9462,5.9793,0;5.8971,2.0643,0;5.0311,1.5642,0;1.982,5.5774,0;1.482,6.4434,0;7.3122,7.3453,0;7.8122,6.4793,0;4.8971,5.5284,0;4.0311,5.0284,0;3.8971,7.2604,0;4.5311,4.1623,0;8.6782,6.9793,0;2.3481,6.9434,0;9.2942,8.4123,0;9.7272,7.6623,0;4.4641,2.6803,0;6.2631,4.6623,0;5.7141,-.3508,0;6.6782,8.7114,0;2.8481,5.2114,0;
Duplicates	ChEBI193913_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193913_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193913_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193913_s0_p0.sdf