CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184602_s0_p0 (99300)

Formula C₃₀H₃₃N₃O₁₁S

MW 643.66

InChIKey UQNARJCUQNRRRL-HWSOWKSWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -3.51

logP 2.8316

PSA 264.02

MR 162.823

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.38009

PM7_Total_Energy_ev -8115.0658

PM7_Electronic_Energy_ev -85798.43047

PM7_Dipole_Debye 11.06066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -1.024

PM7_COSMO_Area_square_ang 552.6

PM7_COSMO_Volue_cubic_ang 720.35

PM7_Electron_Affinity_ev 1.024

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -4.8245

PM7_Electronigativity_ev 4.8245

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 3.062202374687541

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(9~{S},10~{R})-5,9-dihydroxy-8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)c2c3c(c4c(cc3O)OC(C(C4SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)(C)C)oc(=O)c2

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]1c2c(cc(c3c2oc(=O)cc3c2ccccc2)O)OC([C@@H]1O)(C)C)CC[C@H](C(=O)O)N

InChI 1/C30H33N3O11S/c1-30(2)27(39)26(45-13-17(28(40)32-12-21(36)37)33-20(35)9-8-16(31)29(41)42)24-19(44-30)11-18(34)23-15(10-22(38)43-25(23)24)14-6-4-3-5-7-14/h3-7,10-11,16-17,26-27,34,39H,8-9,12-13,31H2,1-2H3,(H,32,40)(H,33,35)(H,36,37)(H,41,42)/f/h32-33,36,41H

InChI_3D 1S/C30H33N3O11S/c1-30(2)27(39)26(45-13-17(28(40)32-12-21(36)37)33-20(35)9-8-16(31)29(41)42)24-19(44-30)11-18(34)23-15(10-22(38)43-25(23)24)14-6-4-3-5-7-14/h3-7,10-11,16-17,26-27,34,39H,8-9,12-13,31H2,1-2H3,(H,32,40)(H,33,35)(H,36,37)(H,41,42)/t16-,17-,26-,27-/m1/s1

AuxInfo 1/1/N:23,24,1,2,3,4,5,27,25,13,6,26,28,7,14,30,29,12,10,16,18,15,8,9,11,20,21,17,19,22,31,32,33,41,35,37,42,34,44,36,38,43,39,40,45/E:(1,2)(4,5)(6,7)(36,37)(41,42)/F:23,24,1,2,3,4,5,27,25,13,6,26,28,7,14,30,29,12,10,16,18,15,8,9,11,20,21,17,19,22,31,32,33,41,35,42,37,34,44,36,43,38,39,40,45/E:(1,2)(4,5)(6,7)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s9;s8d9;s6d8;;s7s8d13;s13;;;;;s9;s20;s21;s22;s22;s16;s18;s25;;s17s28;s19s27;s30;s17s26;s16s29;d15;d16;d17;d18;d19;s11s15;s10s22;s12;s18;s19;s21;s20s28;s1;s2;s3;s4;s5;s6;s13;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s41;s42;s43;s44;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;3.0288,1.7326,0;-.3546,2.3876,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;;.5098,.866,0;.4981,-.8737,0;2.5305,-3.9934,0;4.3245,-5.5789,0;5.6008,-7.8964,0;-.2572,-5.4863,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;1.5449,-4.1625,0;5.4317,-6.9108,0;.5593,-4.3316,0;3.9862,-3.6077,0;4.1554,-4.5933,0;-.4263,-4.5007,0;-1.4119,-4.6698,0;5.2626,-5.9252,0;3.1698,-4.7624,0;-.0076,-1.7364,0;2.8769,-3.0553,0;3.5555,-6.2181,0;4.8318,-8.5357,0;.6809,-5.8327,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;6.5389,-8.2428,0;-1.0262,-6.1256,0;5.4712,-1.2484,0;3.8171,-2.6221,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;3.2806,2.1646,0;-.5,.0035,0;3.0507,-1.0666,0;4.4437,-1.3949,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.4604,-3.6697,0;1.6295,-4.6553,0;4.9389,-6.9954,0;5.9245,-6.8263,0;.4748,-3.8388,0;.6439,-4.8244,0;3.4934,-3.6922,0;4.479,-3.5231,0;4.6482,-4.5087,0;-.5108,-4.0079,0;-1.7315,-4.2853,0;-1.5851,-5.1389,0;5.6471,-5.6056,0;2.9966,-5.2315,0;1.7745,3.0333,0;6.6234,-8.7356,0;-.9416,-6.6184,0;5.5563,-1.7411,0;

Duplicates ChEBI184602_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p0.sdf

Formula	C₃₀H₃₃N₃O₁₁S
MW	643.66
InChIKey	UQNARJCUQNRRRL-HWSOWKSWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-3.51
logP	2.8316
PSA	264.02
MR	162.823
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.38009
PM7_Total_Energy_ev	-8115.0658
PM7_Electronic_Energy_ev	-85798.43047
PM7_Dipole_Debye	11.06066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-1.024
PM7_COSMO_Area_square_ang	552.6
PM7_COSMO_Volue_cubic_ang	720.35
PM7_Electron_Affinity_ev	1.024
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-4.8245
PM7_Electronigativity_ev	4.8245
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	3.062202374687541
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(9~{S},10~{R})-5,9-dihydroxy-8,8-dimethyl-2-oxo-4-phenyl-9,10-dihydropyrano[2,3-h]chromen-10-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)c2c3c(c4c(cc3O)OC(C(C4SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)(C)C)oc(=O)c2
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]1c2c(cc(c3c2oc(=O)cc3c2ccccc2)O)OC([C@@H]1O)(C)C)CC[C@H](C(=O)O)N
InChI	1/C30H33N3O11S/c1-30(2)27(39)26(45-13-17(28(40)32-12-21(36)37)33-20(35)9-8-16(31)29(41)42)24-19(44-30)11-18(34)23-15(10-22(38)43-25(23)24)14-6-4-3-5-7-14/h3-7,10-11,16-17,26-27,34,39H,8-9,12-13,31H2,1-2H3,(H,32,40)(H,33,35)(H,36,37)(H,41,42)/f/h32-33,36,41H
InChI_3D	1S/C30H33N3O11S/c1-30(2)27(39)26(45-13-17(28(40)32-12-21(36)37)33-20(35)9-8-16(31)29(41)42)24-19(44-30)11-18(34)23-15(10-22(38)43-25(23)24)14-6-4-3-5-7-14/h3-7,10-11,16-17,26-27,34,39H,8-9,12-13,31H2,1-2H3,(H,32,40)(H,33,35)(H,36,37)(H,41,42)/t16-,17-,26-,27-/m1/s1
AuxInfo	1/1/N:23,24,1,2,3,4,5,27,25,13,6,26,28,7,14,30,29,12,10,16,18,15,8,9,11,20,21,17,19,22,31,32,33,41,35,37,42,34,44,36,38,43,39,40,45/E:(1,2)(4,5)(6,7)(36,37)(41,42)/F:23,24,1,2,3,4,5,27,25,13,6,26,28,7,14,30,29,12,10,16,18,15,8,9,11,20,21,17,19,22,31,32,33,41,35,42,37,34,44,36,43,38,39,40,45/E:(1,2)(4,5)(6,7)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d6s9;s8d9;s6d8;;s7s8d13;s13;;;;;s9;s20;s21;s22;s22;s16;s18;s25;;s17s28;s19s27;s30;s17s26;s16s29;d15;d16;d17;d18;d19;s11s15;s10s22;s12;s18;s19;s21;s20s28;s1;s2;s3;s4;s5;s6;s13;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s33;s41;s42;s43;s44;/rC:-1.3476,4.1356,0;-.3476,4.1316,0;-1.8562,3.2746,0;.1489,3.2576,0;-1.3597,2.4006,0;3.0288,1.7326,0;-.3546,2.3876,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;2.0203,1.7335,0;;.5098,.866,0;.4981,-.8737,0;2.5305,-3.9934,0;4.3245,-5.5789,0;5.6008,-7.8964,0;-.2572,-5.4863,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;1.5449,-4.1625,0;5.4317,-6.9108,0;.5593,-4.3316,0;3.9862,-3.6077,0;4.1554,-4.5933,0;-.4263,-4.5007,0;-1.4119,-4.6698,0;5.2626,-5.9252,0;3.1698,-4.7624,0;-.0076,-1.7364,0;2.8769,-3.0553,0;3.5555,-6.2181,0;4.8318,-8.5357,0;.6809,-5.8327,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;6.5389,-8.2428,0;-1.0262,-6.1256,0;5.4712,-1.2484,0;3.8171,-2.6221,0;-1.5946,4.5704,0;-.0952,4.5632,0;-2.3562,3.2788,0;.6489,3.2555,0;-1.614,1.9701,0;3.2806,2.1646,0;-.5,.0035,0;3.0507,-1.0666,0;4.4437,-1.3949,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;1.4604,-3.6697,0;1.6295,-4.6553,0;4.9389,-6.9954,0;5.9245,-6.8263,0;.4748,-3.8388,0;.6439,-4.8244,0;3.4934,-3.6922,0;4.479,-3.5231,0;4.6482,-4.5087,0;-.5108,-4.0079,0;-1.7315,-4.2853,0;-1.5851,-5.1389,0;5.6471,-5.6056,0;2.9966,-5.2315,0;1.7745,3.0333,0;6.6234,-8.7356,0;-.9416,-6.6184,0;5.5563,-1.7411,0;
Duplicates	ChEBI184602_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p0.sdf