CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184602_s0_p7 (99301)

Formula C₃₀H₃₂N₃O₁₁S

MW 642.66

InChIKey UQNARJCUQNRRRL-QSRNPCCWNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.08

logP 1.4145

PSA 265.64

MR 164.081

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.06907

PM7_Total_Energy_ev -8103.47143

PM7_Electronic_Energy_ev -85754.19599

PM7_Dipole_Debye 12.04048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.025

PM7_LUMO_Energy_ev 0.716

PM7_COSMO_Area_square_ang 538

PM7_COSMO_Volue_cubic_ang 719.45

PM7_Electron_Affinity_ev -0.716

PM7_Ionization_Energy_ev 6.025

PM7_Energy_Gap_ev 6.741

PM7_Global_Hardness_ev 3.3705

PM7_Global_Softness_ev 0.2966918854769322

PM7_Chemical_Potential_ev -2.6545

PM7_Electronigativity_ev 2.6545

PM7_Back_Donation_Energy_ev -0.842625

PM7_Electrophilicity_ev 1.045300437620531

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-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-pentanoate

SMILES c1ccc(cc1)c2c3c(c4c(cc3O)OC(C(C4SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]

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)/p-1/fC30H32N3O11S/h31-33H/q-1

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)/p+1/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:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;s31;/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;2.8234,-5.7005,0;5.141,-4.4242,0;7.7514,-4.855,0;.0357,-7.1934,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;1.8378,-5.8696,0;6.7658,-5.0241,0;.8522,-6.0387,0;3.9862,-3.6077,0;4.1554,-4.5933,0;-.1334,-6.2078,0;-1.119,-6.3769,0;5.7802,-5.1932,0;3.1698,-4.7624,0;-.0076,-1.7364,0;3.4627,-6.4695,0;5.4873,-3.4861,0;8.0977,-3.9169,0;.9738,-7.5398,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;8.3906,-5.624,0;-.7333,-7.8327,0;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;1.7533,-5.3768,0;1.9224,-6.3624,0;6.6812,-4.5313,0;6.8504,-5.5169,0;.7677,-5.5459,0;.9368,-6.5315,0;3.4934,-3.6922,0;4.479,-3.5231,0;4.2399,-5.0861,0;-.2179,-5.715,0;-1.2035,-5.8841,0;-1.0344,-6.8697,0;5.607,-5.6622,0;2.8501,-4.3779,0;1.7745,3.0333,0;5.5563,-1.7411,0;-1.6118,-6.4615,0;

Duplicates ChEBI184602_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p7.sdf

Formula	C₃₀H₃₂N₃O₁₁S
MW	642.66
InChIKey	UQNARJCUQNRRRL-QSRNPCCWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.08
logP	1.4145
PSA	265.64
MR	164.081
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.06907
PM7_Total_Energy_ev	-8103.47143
PM7_Electronic_Energy_ev	-85754.19599
PM7_Dipole_Debye	12.04048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.025
PM7_LUMO_Energy_ev	0.716
PM7_COSMO_Area_square_ang	538
PM7_COSMO_Volue_cubic_ang	719.45
PM7_Electron_Affinity_ev	-0.716
PM7_Ionization_Energy_ev	6.025
PM7_Energy_Gap_ev	6.741
PM7_Global_Hardness_ev	3.3705
PM7_Global_Softness_ev	0.2966918854769322
PM7_Chemical_Potential_ev	-2.6545
PM7_Electronigativity_ev	2.6545
PM7_Back_Donation_Energy_ev	-0.842625
PM7_Electrophilicity_ev	1.045300437620531
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-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-pentanoate
SMILES	c1ccc(cc1)c2c3c(c4c(cc3O)OC(C(C4SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])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)[NH3+]
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)/p-1/fC30H32N3O11S/h31-33H/q-1
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)/p+1/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:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s44;s31;/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;2.8234,-5.7005,0;5.141,-4.4242,0;7.7514,-4.855,0;.0357,-7.1934,0;3.5212,-.8973,0;4.5328,-.9029,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;1.8378,-5.8696,0;6.7658,-5.0241,0;.8522,-6.0387,0;3.9862,-3.6077,0;4.1554,-4.5933,0;-.1334,-6.2078,0;-1.119,-6.3769,0;5.7802,-5.1932,0;3.1698,-4.7624,0;-.0076,-1.7364,0;3.4627,-6.4695,0;5.4873,-3.4861,0;8.0977,-3.9169,0;.9738,-7.5398,0;1.5058,-.8814,0;4.5383,.8534,0;1.5231,2.6011,0;8.3906,-5.624,0;-.7333,-7.8327,0;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;1.7533,-5.3768,0;1.9224,-6.3624,0;6.6812,-4.5313,0;6.8504,-5.5169,0;.7677,-5.5459,0;.9368,-6.5315,0;3.4934,-3.6922,0;4.479,-3.5231,0;4.2399,-5.0861,0;-.2179,-5.715,0;-1.2035,-5.8841,0;-1.0344,-6.8697,0;5.607,-5.6622,0;2.8501,-4.3779,0;1.7745,3.0333,0;5.5563,-1.7411,0;-1.6118,-6.4615,0;
Duplicates	ChEBI184602_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184602_s0_p7.sdf