CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185105_s0_p0 (99768)

Formula C₂₈H₃₇N₃O₉S

MW 591.68

InChIKey ZKSQMGPMDHYFMB-GMMGIOMQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -3.79

logP 2.9749

PSA 241.65

MR 149.326

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.59714

PM7_Total_Energy_ev -7333.91049

PM7_Electronic_Energy_ev -77620.94772

PM7_Dipole_Debye 3.3642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 500.03

PM7_COSMO_Volue_cubic_ang 686.31

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 2.559028998242531

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

SMILES c1c2c(c(c(c1O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC3C2CCC4(C3CCC4=O)C

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CSc1c(O)c(O)cc2c1CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CCC2=O)C)CC[C@H](C(=O)O)N

InChI 1/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/f/h30-31,35,39H

InChI_3D 1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t13-,14-,17-,18-,19-,28+/m1/s1

AuxInfo 1/1/N:22,14,12,15,25,13,23,16,17,1,24,26,18,19,3,2,20,28,27,4,7,8,10,5,6,9,11,21,29,30,31,37,32,33,35,39,38,34,36,40,41/E:(35,36)(39,40)/F:22,14,12,15,25,13,23,16,17,1,24,26,18,19,3,2,20,28,27,4,7,8,10,5,6,9,11,21,29,30,31,37,32,33,39,35,38,34,40,36,41/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;;;;;;s3;s7;s12;s13;;s16;s2s16;s14s18;s15s19;s7s17s20;s21;s8;s10;s23;;s9s26;s11s25;s28;s9s24;s8s27;d7;d8;d9;d10;d11;s4;s5;s10;s11;s6s26;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s37;s38;s39;s40;/rC:.8679,1.5135,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;;.8679,-.4977,0;5.2187,3.0279,0;1.0988,-4.1138,0;3.4649,-3.7485,0;6.0628,-4.2494,0;-1.2679,-6.2111,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;.5985,-4.9797,0;5.197,-3.7491,0;.0982,-5.8455,0;1.7332,-2.748,0;2.5991,-3.2483,0;-.4021,-6.7114,0;-.9023,-7.5773,0;4.3311,-3.2488,0;2.0988,-4.1141,0;5.2185,4.0279,0;.5991,-3.2476,0;3.4646,-4.7485,0;6.0625,-5.2494,0;-2.1341,-6.7108,0;-.8675,1.5031,0;-.8653,-.5013,0;6.929,-3.7497,0;-1.2676,-5.2111,0;.8673,-2.2477,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.1656,-4.7295,0;1.0314,-5.2298,0;4.9468,-4.182,0;5.4471,-3.3162,0;-.3347,-5.5954,0;.5312,-6.0957,0;1.4831,-3.1809,0;1.9833,-2.315,0;2.8492,-2.8153,0;.0309,-6.9615,0;-1.4023,-7.5771,0;-.6525,-8.0103,0;4.3313,-2.7488,0;2.3486,-4.5472,0;-1.2998,1.2518,0;-.8646,-1.0013,0;7.362,-3.9998,0;-1.7005,-4.961,0;

Duplicates ChEBI185105_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p0.sdf

Formula	C₂₈H₃₇N₃O₉S
MW	591.68
InChIKey	ZKSQMGPMDHYFMB-GMMGIOMQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-3.79
logP	2.9749
PSA	241.65
MR	149.326
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.59714
PM7_Total_Energy_ev	-7333.91049
PM7_Electronic_Energy_ev	-77620.94772
PM7_Dipole_Debye	3.3642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	500.03
PM7_COSMO_Volue_cubic_ang	686.31
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	2.559028998242531
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(8~{R},9~{R},13~{S},14~{R})-2,3-dihydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-4-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1c2c(c(c(c1O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCC3C2CCC4(C3CCC4=O)C
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CSc1c(O)c(O)cc2c1CC[C@@H]1[C@H]2CC[C@]2([C@@H]1CCC2=O)C)CC[C@H](C(=O)O)N
InChI	1/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/f/h30-31,35,39H
InChI_3D	1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)33)2-3-15-16(13)10-20(32)24(37)25(15)41-12-19(26(38)30-11-23(35)36)31-22(34)7-5-18(29)27(39)40/h10,13-14,17-19,32,37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,34)(H,35,36)(H,39,40)/t13-,14-,17-,18-,19-,28+/m1/s1
AuxInfo	1/1/N:22,14,12,15,25,13,23,16,17,1,24,26,18,19,3,2,20,28,27,4,7,8,10,5,6,9,11,21,29,30,31,37,32,33,35,39,38,34,36,40,41/E:(35,36)(39,40)/F:22,14,12,15,25,13,23,16,17,1,24,26,18,19,3,2,20,28,27,4,7,8,10,5,6,9,11,21,29,30,31,37,32,33,39,35,38,34,40,36,41/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;;;;;;s3;s7;s12;s13;;s16;s2s16;s14s18;s15s19;s7s17s20;s21;s8;s10;s23;;s9s26;s11s25;s28;s9s24;s8s27;d7;d8;d9;d10;d11;s4;s5;s10;s11;s6s26;s1;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s30;s31;s37;s38;s39;s40;/rC:.8679,1.5135,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;;.8679,-.4977,0;5.2187,3.0279,0;1.0988,-4.1138,0;3.4649,-3.7485,0;6.0628,-4.2494,0;-1.2679,-6.2111,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;.5985,-4.9797,0;5.197,-3.7491,0;.0982,-5.8455,0;1.7332,-2.748,0;2.5991,-3.2483,0;-.4021,-6.7114,0;-.9023,-7.5773,0;4.3311,-3.2488,0;2.0988,-4.1141,0;5.2185,4.0279,0;.5991,-3.2476,0;3.4646,-4.7485,0;6.0625,-5.2494,0;-2.1341,-6.7108,0;-.8675,1.5031,0;-.8653,-.5013,0;6.929,-3.7497,0;-1.2676,-5.2111,0;.8673,-2.2477,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.1656,-4.7295,0;1.0314,-5.2298,0;4.9468,-4.182,0;5.4471,-3.3162,0;-.3347,-5.5954,0;.5312,-6.0957,0;1.4831,-3.1809,0;1.9833,-2.315,0;2.8492,-2.8153,0;.0309,-6.9615,0;-1.4023,-7.5771,0;-.6525,-8.0103,0;4.3313,-2.7488,0;2.3486,-4.5472,0;-1.2998,1.2518,0;-.8646,-1.0013,0;7.362,-3.9998,0;-1.7005,-4.961,0;
Duplicates	ChEBI185105_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185105_s0_p0.sdf