CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187449_s0_p0 (101870)

Formula C₃₁H₃₅N₃O₁₂S

MW 673.69

InChIKey BDECIAIYYMKWCD-JLNQNJRANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -3.53

logP 2.8402

PSA 273.25

MR 169.315

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -459.51005

PM7_Total_Energy_ev -8560.14958

PM7_Electronic_Energy_ev -91945.94133

PM7_Dipole_Debye 2.38746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 570.28

PM7_COSMO_Volue_cubic_ang 775.98

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.722

PM7_Electronigativity_ev 4.722

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 2.792046581517656

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

SMILES c1cc2c(c3c1cc(c(=O)o3)c4ccc(cc4O)OC)C(C(C(O2)(C)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES COc1ccc(c(c1)O)c1cc2ccc3c(c2oc1=O)[C@H](O)[C@H](C(O3)(C)C)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N

InChI 1/C31H35N3O12S/c1-31(2)27(47-13-19(28(40)33-12-23(37)38)34-22(36)9-7-18(32)29(41)42)25(39)24-21(46-31)8-4-14-10-17(30(43)45-26(14)24)16-6-5-15(44-3)11-20(16)35/h4-6,8,10-11,18-19,25,27,35,39H,7,9,12-13,32H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/f/h33-34,37,41H

InChI_3D 1S/C31H35N3O12S/c1-31(2)27(47-13-19(28(40)33-12-23(37)38)34-22(36)9-7-18(32)29(41)42)25(39)24-21(46-31)8-4-14-10-17(30(43)45-26(14)24)16-6-5-15(44-3)11-20(16)35/h4-6,8,10-11,18-19,25,27,35,39H,7,9,12-13,32H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/t18-,19-,25+,27-/m1/s1

AuxInfo 1/1/N:23,24,25,1,4,2,28,3,26,13,5,27,29,6,11,7,14,31,30,12,9,16,18,8,20,10,21,17,19,15,22,32,33,34,42,36,38,43,45,37,39,44,35,46,40,41,47/E:(1,2)(37,38)(41,42)/F:23,24,25,1,4,2,28,3,26,13,5,27,29,6,11,7,14,31,30,12,9,16,18,8,20,10,21,17,19,15,22,32,33,34,42,36,43,38,45,37,44,39,35,46,40,41,47/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s3d8;d6s8;s4d5;s5d7;s6;s7d13;s14;;;;;s8;s20;s21;s22;s22;;s16;s18;s26;;s17s29;s19s28;s31;s17s27;s16s30;d15;d16;d17;d18;d19;s10s15;s9s22;s12;s18;s19;s20;s11s25;s21s29;s1;s2;s3;s4;s5;s13;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s34;s42;s43;s44;s45;/rC:2.0203,1.7335,0;-1.5061,-.8616,0;3.0288,1.7326,0;-2.5061,-.8546,0;-2.499,.8805,0;1.5098,.8605,0;-1,.007,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;-3.0051,.012,0;-1.4939,.8824,0;.5098,.866,0;;.4981,-.8737,0;6.721,-3.3068,0;8.9904,-2.5438,0;11.6356,-2.5948,0;4.7462,-5.7767,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;5.8053,-.6729,0;-4.5029,.8818,0;6.3756,-4.2453,0;10.6972,-2.2493,0;6.0301,-5.1837,0;7.1135,-1.8529,0;8.0519,-2.1984,0;5.6846,-6.1221,0;5.3392,-7.0606,0;9.7588,-1.9039,0;7.7065,-3.1368,0;-.0076,-1.7364,0;6.0811,-2.5385,0;9.1604,-3.5293,0;11.8057,-3.5802,0;3.9778,-6.4167,0;1.5058,-.8814,0;4.5383,.8534,0;-.9904,1.7464,0;12.404,-1.9548,0;4.5762,-4.7913,0;3.8171,-2.6221,0;-4.0051,.0145,0;6.1751,-1.5075,0;1.7717,2.1673,0;-1.2584,-1.2959,0;3.2806,2.1646,0;-2.7578,-1.2867,0;-2.7486,1.3137,0;.2628,1.3007,0;3.0507,-1.0666,0;4.4437,-1.3949,0;6.7063,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;6.128,-.2909,0;5.4826,-1.0548,0;6.1872,-.9956,0;-4.0693,1.1307,0;-4.9366,.6329,0;-4.7518,1.3155,0;5.9064,-4.0726,0;6.8448,-4.418,0;10.5245,-2.7185,0;10.8699,-1.7801,0;5.5609,-5.011,0;6.4993,-5.3564,0;6.9408,-2.3221,0;7.2862,-1.3837,0;8.2247,-1.7292,0;6.1539,-6.2949,0;4.8465,-7.1456,0;5.6592,-7.4448,0;9.6737,-1.4111,0;8.0265,-3.521,0;-1.2387,2.1804,0;12.8732,-2.1275,0;4.107,-4.6185,0;3.4326,-2.9417,0;

Duplicates ChEBI187449_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187449_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187449_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187449_s0_p0.sdf

Formula	C₃₁H₃₅N₃O₁₂S
MW	673.69
InChIKey	BDECIAIYYMKWCD-JLNQNJRANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-3.53
logP	2.8402
PSA	273.25
MR	169.315
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-459.51005
PM7_Total_Energy_ev	-8560.14958
PM7_Electronic_Energy_ev	-91945.94133
PM7_Dipole_Debye	2.38746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	570.28
PM7_COSMO_Volue_cubic_ang	775.98
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.722
PM7_Electronigativity_ev	4.722
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	2.792046581517656
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(9~{R},10~{S})-10-hydroxy-3-(2-hydroxy-4-methoxy-phenyl)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc2c(c3c1cc(c(=O)o3)c4ccc(cc4O)OC)C(C(C(O2)(C)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	COc1ccc(c(c1)O)c1cc2ccc3c(c2oc1=O)[C@H](O)[C@H](C(O3)(C)C)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	1/C31H35N3O12S/c1-31(2)27(47-13-19(28(40)33-12-23(37)38)34-22(36)9-7-18(32)29(41)42)25(39)24-21(46-31)8-4-14-10-17(30(43)45-26(14)24)16-6-5-15(44-3)11-20(16)35/h4-6,8,10-11,18-19,25,27,35,39H,7,9,12-13,32H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/f/h33-34,37,41H
InChI_3D	1S/C31H35N3O12S/c1-31(2)27(47-13-19(28(40)33-12-23(37)38)34-22(36)9-7-18(32)29(41)42)25(39)24-21(46-31)8-4-14-10-17(30(43)45-26(14)24)16-6-5-15(44-3)11-20(16)35/h4-6,8,10-11,18-19,25,27,35,39H,7,9,12-13,32H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)/t18-,19-,25+,27-/m1/s1
AuxInfo	1/1/N:23,24,25,1,4,2,28,3,26,13,5,27,29,6,11,7,14,31,30,12,9,16,18,8,20,10,21,17,19,15,22,32,33,34,42,36,38,43,45,37,39,44,35,46,40,41,47/E:(1,2)(37,38)(41,42)/F:23,24,25,1,4,2,28,3,26,13,5,27,29,6,11,7,14,31,30,12,9,16,18,8,20,10,21,17,19,15,22,32,33,34,42,36,43,38,45,37,44,39,35,46,40,41,47/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s3d8;d6s8;s4d5;s5d7;s6;s7d13;s14;;;;;s8;s20;s21;s22;s22;;s16;s18;s26;;s17s29;s19s28;s31;s17s27;s16s30;d15;d16;d17;d18;d19;s10s15;s9s22;s12;s18;s19;s20;s11s25;s21s29;s1;s2;s3;s4;s5;s13;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s33;s34;s42;s43;s44;s45;/rC:2.0203,1.7335,0;-1.5061,-.8616,0;3.0288,1.7326,0;-2.5061,-.8546,0;-2.499,.8805,0;1.5098,.8605,0;-1,.007,0;3.0202,-.024,0;3.5288,.8513,0;2.0078,-.0133,0;-3.0051,.012,0;-1.4939,.8824,0;.5098,.866,0;;.4981,-.8737,0;6.721,-3.3068,0;8.9904,-2.5438,0;11.6356,-2.5948,0;4.7462,-5.7767,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;5.8053,-.6729,0;-4.5029,.8818,0;6.3756,-4.2453,0;10.6972,-2.2493,0;6.0301,-5.1837,0;7.1135,-1.8529,0;8.0519,-2.1984,0;5.6846,-6.1221,0;5.3392,-7.0606,0;9.7588,-1.9039,0;7.7065,-3.1368,0;-.0076,-1.7364,0;6.0811,-2.5385,0;9.1604,-3.5293,0;11.8057,-3.5802,0;3.9778,-6.4167,0;1.5058,-.8814,0;4.5383,.8534,0;-.9904,1.7464,0;12.404,-1.9548,0;4.5762,-4.7913,0;3.8171,-2.6221,0;-4.0051,.0145,0;6.1751,-1.5075,0;1.7717,2.1673,0;-1.2584,-1.2959,0;3.2806,2.1646,0;-2.7578,-1.2867,0;-2.7486,1.3137,0;.2628,1.3007,0;3.0507,-1.0666,0;4.4437,-1.3949,0;6.7063,.7076,0;6.0667,1.4763,0;6.7708,1.4118,0;6.128,-.2909,0;5.4826,-1.0548,0;6.1872,-.9956,0;-4.0693,1.1307,0;-4.9366,.6329,0;-4.7518,1.3155,0;5.9064,-4.0726,0;6.8448,-4.418,0;10.5245,-2.7185,0;10.8699,-1.7801,0;5.5609,-5.011,0;6.4993,-5.3564,0;6.9408,-2.3221,0;7.2862,-1.3837,0;8.2247,-1.7292,0;6.1539,-6.2949,0;4.8465,-7.1456,0;5.6592,-7.4448,0;9.6737,-1.4111,0;8.0265,-3.521,0;-1.2387,2.1804,0;12.8732,-2.1275,0;4.107,-4.6185,0;3.4326,-2.9417,0;
Duplicates	ChEBI187449_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187449_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187449_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187449_s0_p0.sdf