CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193919_p0 (107261)

Formula C₂₈H₃₉N₃O₉S

MW 593.69

InChIKey ARFSXJIGVSWGDY-IDZHVIRFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -3.5

logP 2.7667

PSA 244.81

MR 150.288

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -409.22263

PM7_Total_Energy_ev -7361.48159

PM7_Electronic_Energy_ev -79454.61052

PM7_Dipole_Debye 3.06888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 499.64

PM7_COSMO_Volue_cubic_ang 700.77

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.448

PM7_Electronigativity_ev 4.448

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 2.4700004993757805

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-2-oxo-1-[[(8~{S},9~{R},13~{S},14~{R},17~{S})-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]sulfanylmethyl]ethyl]amino]-5-oxo-pentanoic acid

SMILES c1c2c(c(c(c1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)CCC3C2CCC4(C3CCC4O)C

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSc1cc2[C@@H]3CC[C@]4([C@@H]([C@H]3CCc2c(c1O)O)CC[C@@H]4O)C)CC[C@@H](C(=O)O)N

InChI 1/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/f/h30-31,34,39H

InChI_3D 1S/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13-,14+,17-,18+,19+,21+,28+/m1/s1

AuxInfo 1/1/N:22,12,11,14,25,15,23,13,16,1,24,26,17,18,3,2,19,28,27,6,20,7,9,4,5,8,10,21,29,30,31,40,32,34,38,36,37,33,35,39,41/E:(34,35)(39,40)/F:22,12,11,14,25,15,23,13,16,1,24,26,17,18,3,2,19,28,27,6,20,7,9,4,5,8,10,21,29,30,31,40,32,38,34,36,37,33,39,35,41/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;;;;s3;s11;;;s14;s13;s2s13;s12s17;s14s18;s15;s16s19s20;s21;s7;s9;s23;;s8s26;s10s25;s28;s8s24;s7s27;d7;d8;d9;d10;s4;s5;s9;s10;s20;s6s26;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s36;s37;s38;s39;s40;/rC:.8679,1.5135,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4977,0;;0,1.0056,0;-2.6017,2.23,0;-3.4612,-.0046,0;-5.1873,-2.0096,0;-3.2447,5.3262,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-3.1042,3.0946,0;-4.3228,-1.5071,0;-3.6068,3.9591,0;-1.732,1.0005,0;-2.5966,.498,0;-4.1093,4.8237,0;-4.6118,5.6882,0;-3.4582,-1.0046,0;-3.0991,1.3625,0;-1.6017,2.233,0;-4.3286,.4929,0;-6.0548,-1.5122,0;-3.2477,6.3262,0;.8676,-1.4977,0;-.8653,-.5013,0;-5.1844,-3.0096,0;-2.3773,4.8288,0;6.3461,4.3663,0;-.8675,1.5031,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-3.5365,2.8433,0;-2.6719,3.3458,0;-4.574,-1.0748,0;-4.0715,-1.9394,0;-4.039,3.7079,0;-3.1745,4.2104,0;-1.9833,1.4328,0;-1.4808,.5682,0;-2.3453,.0657,0;-4.5416,4.5724,0;-4.3631,6.122,0;-5.1118,5.6868,0;-3.0245,-1.2533,0;-3.5991,1.3611,0;1.3005,-1.7478,0;-.8646,-1.0013,0;-5.6167,-3.2609,0;-1.945,5.08,0;6.176,4.8365,0;

Duplicates ChEBI193919_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p0.sdf

Formula	C₂₈H₃₉N₃O₉S
MW	593.69
InChIKey	ARFSXJIGVSWGDY-IDZHVIRFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-3.5
logP	2.7667
PSA	244.81
MR	150.288
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-409.22263
PM7_Total_Energy_ev	-7361.48159
PM7_Electronic_Energy_ev	-79454.61052
PM7_Dipole_Debye	3.06888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	499.64
PM7_COSMO_Volue_cubic_ang	700.77
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.448
PM7_Electronigativity_ev	4.448
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	2.4700004993757805
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-2-(carboxymethylamino)-2-oxo-1-[[(8~{S},9~{R},13~{S},14~{R},17~{S})-3,4,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]sulfanylmethyl]ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1c2c(c(c(c1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O)CCC3C2CCC4(C3CCC4O)C
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSc1cc2[C@@H]3CC[C@]4([C@@H]([C@H]3CCc2c(c1O)O)CC[C@@H]4O)C)CC[C@@H](C(=O)O)N
InChI	1/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/f/h30-31,34,39H
InChI_3D	1S/C28H39N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,21,32,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13-,14+,17-,18+,19+,21+,28+/m1/s1
AuxInfo	1/1/N:22,12,11,14,25,15,23,13,16,1,24,26,17,18,3,2,19,28,27,6,20,7,9,4,5,8,10,21,29,30,31,40,32,34,38,36,37,33,35,39,41/E:(34,35)(39,40)/F:22,12,11,14,25,15,23,13,16,1,24,26,17,18,3,2,19,28,27,6,20,7,9,4,5,8,10,21,29,30,31,40,32,38,34,36,37,33,39,35,41/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;s1d5;;;;;s3;s11;;;s14;s13;s2s13;s12s17;s14s18;s15;s16s19s20;s21;s7;s9;s23;;s8s26;s10s25;s28;s8s24;s7s27;d7;d8;d9;d10;s4;s5;s9;s10;s20;s6s26;s1;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s36;s37;s38;s39;s40;/rC:.8679,1.5135,0;1.7358,1.0056,0;1.7371,0,0;.8679,-.4977,0;;0,1.0056,0;-2.6017,2.23,0;-3.4612,-.0046,0;-5.1873,-2.0096,0;-3.2447,5.3262,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-3.1042,3.0946,0;-4.3228,-1.5071,0;-3.6068,3.9591,0;-1.732,1.0005,0;-2.5966,.498,0;-4.1093,4.8237,0;-4.6118,5.6882,0;-3.4582,-1.0046,0;-3.0991,1.3625,0;-1.6017,2.233,0;-4.3286,.4929,0;-6.0548,-1.5122,0;-3.2477,6.3262,0;.8676,-1.4977,0;-.8653,-.5013,0;-5.1844,-3.0096,0;-2.3773,4.8288,0;6.3461,4.3663,0;-.8675,1.5031,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;4.8965,3.4102,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;-3.5365,2.8433,0;-2.6719,3.3458,0;-4.574,-1.0748,0;-4.0715,-1.9394,0;-4.039,3.7079,0;-3.1745,4.2104,0;-1.9833,1.4328,0;-1.4808,.5682,0;-2.3453,.0657,0;-4.5416,4.5724,0;-4.3631,6.122,0;-5.1118,5.6868,0;-3.0245,-1.2533,0;-3.5991,1.3611,0;1.3005,-1.7478,0;-.8646,-1.0013,0;-5.6167,-3.2609,0;-1.945,5.08,0;6.176,4.8365,0;
Duplicates	ChEBI193919_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193919_p0.sdf