CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180793_s0_p0 (96575)

Formula C₂₆H₃₁N₃O₁₂S

MW 609.6

InChIKey KXNLZNOIXDNFLE-PYBVIEABNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -5.38

logP 1.1229

PSA 277.16

MR 148.253

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -438.52657

PM7_Total_Energy_ev -7890.65319

PM7_Electronic_Energy_ev -79410.63895

PM7_Dipole_Debye 11.14903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 519.32

PM7_COSMO_Volue_cubic_ang 690.7

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 7.988

PM7_Global_Hardness_ev 3.994

PM7_Global_Softness_ev 0.25037556334501754

PM7_Chemical_Potential_ev -5.043

PM7_Electronigativity_ev 5.043

PM7_Back_Donation_Energy_ev -0.9985

PM7_Electrophilicity_ev 3.18375676014021

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2,3-dihydroxy-2-methyl-1-[(7-oxofuro[3,2-g]chromen-4-yl)oxymethyl]propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1coc2c1c(c3c(c2)oc(=O)cc3)OCC(C(C)(CO)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES OC[C@@]([C@@H](COc1c2ccoc2cc2c1ccc(=O)o2)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)(O)C

InChI 1/C26H31N3O12S/c1-26(38,12-30)19(10-40-23-13-2-5-22(34)41-18(13)8-17-14(23)6-7-39-17)42-11-16(24(35)28-9-21(32)33)29-20(31)4-3-15(27)25(36)37/h2,5-8,15-16,19,30,38H,3-4,9-12,27H2,1H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/f/h28-29,32,36H

InChI_3D 1S/C26H31N3O12S/c1-26(38,12-30)19(10-40-23-13-2-5-22(34)41-18(13)8-17-14(23)6-7-39-17)42-11-16(24(35)28-9-21(32)33)29-20(31)4-3-15(27)25(36)37/h2,5-8,15-16,19,30,38H,3-4,9-12,27H2,1H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/t15-,16-,19-,26+/m1/s1

AuxInfo 1/1/N:16,9,19,17,10,1,3,2,18,20,22,21,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,39,31,33,37,30,32,34,38,40,35,41,36,42/E:(32,33)(36,37)/F:16,9,19,17,10,1,3,2,18,20,22,21,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,39,31,37,33,30,32,38,34,40,35,41,36,42/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;d9;s10;;;;;;s12;s14;s17;;;;s13s22;s15s19;s20;s16s21s25;s24;s13s18;s12s23;d11;d12;d13;d14;d15;s3s6;s7s11;s14;s15;s21;s26;s8s20;s22s25;s1;s2;s3;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s37;s38;s39;s40;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;1.5039,-7.3582,0;3.2382,-5.3602,0;5.8368,-4.8631,0;-.5968,-9.7219,0;-.4911,-2.8919,0;.6373,-7.8573,0;4.9702,-5.3621,0;-.2293,-8.3563,0;1.7411,-2.7604,0;-.8587,-4.2575,0;1.8726,-4.9926,0;2.3716,-5.8592,0;-1.0959,-8.8554,0;.8745,-3.2595,0;.0079,-3.7585,0;-1.9624,-9.3544,0;4.1036,-5.8611,0;1.505,-6.3582,0;-.8597,1.5079,0;2.3694,-7.8592,0;3.2393,-4.3602,0;5.8379,-3.8631,0;-1.0978,-10.5874,0;4.4438,1.3027,0;.8737,1.5068,0;6.7023,-5.364,0;.4032,-9.723,0;-1.7253,-4.7566,0;.5069,-4.6251,0;2.6076,-2.2614,0;1.3735,-4.126,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;-.0578,-2.6424,0;-.9244,-3.1414,0;-.7406,-2.4586,0;.8868,-8.2906,0;.3878,-7.424,0;4.7207,-4.9288,0;5.2197,-5.7954,0;.0202,-8.7896,0;-.4788,-7.923,0;1.9906,-3.1937,0;1.4916,-2.3271,0;-1.1082,-3.8242,0;-.6092,-4.6908,0;1.4393,-5.2421,0;2.3058,-4.7431,0;2.6211,-6.2925,0;-1.3454,-8.4221,0;.625,-2.8262,0;-1.963,-9.8544,0;-2.3952,-9.1039,0;4.1031,-6.3611,0;1.0723,-6.1078,0;7.1356,-5.1145,0;.6527,-10.1563,0;-2.158,-4.5061,0;.2565,-5.0578,0;

Duplicates ChEBI180793_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p0.sdf

Formula	C₂₆H₃₁N₃O₁₂S
MW	609.6
InChIKey	KXNLZNOIXDNFLE-PYBVIEABNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-5.38
logP	1.1229
PSA	277.16
MR	148.253
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-438.52657
PM7_Total_Energy_ev	-7890.65319
PM7_Electronic_Energy_ev	-79410.63895
PM7_Dipole_Debye	11.14903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	519.32
PM7_COSMO_Volue_cubic_ang	690.7
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	7.988
PM7_Global_Hardness_ev	3.994
PM7_Global_Softness_ev	0.25037556334501754
PM7_Chemical_Potential_ev	-5.043
PM7_Electronigativity_ev	5.043
PM7_Back_Donation_Energy_ev	-0.9985
PM7_Electrophilicity_ev	3.18375676014021
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2,3-dihydroxy-2-methyl-1-[(7-oxofuro[3,2-g]chromen-4-yl)oxymethyl]propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1coc2c1c(c3c(c2)oc(=O)cc3)OCC(C(C)(CO)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	OC[C@@]([C@@H](COc1c2ccoc2cc2c1ccc(=O)o2)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)(O)C
InChI	1/C26H31N3O12S/c1-26(38,12-30)19(10-40-23-13-2-5-22(34)41-18(13)8-17-14(23)6-7-39-17)42-11-16(24(35)28-9-21(32)33)29-20(31)4-3-15(27)25(36)37/h2,5-8,15-16,19,30,38H,3-4,9-12,27H2,1H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/f/h28-29,32,36H
InChI_3D	1S/C26H31N3O12S/c1-26(38,12-30)19(10-40-23-13-2-5-22(34)41-18(13)8-17-14(23)6-7-39-17)42-11-16(24(35)28-9-21(32)33)29-20(31)4-3-15(27)25(36)37/h2,5-8,15-16,19,30,38H,3-4,9-12,27H2,1H3,(H,28,35)(H,29,31)(H,32,33)(H,36,37)/t15-,16-,19-,26+/m1/s1
AuxInfo	1/1/N:16,9,19,17,10,1,3,2,18,20,22,21,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,39,31,33,37,30,32,34,38,40,35,41,36,42/E:(32,33)(36,37)/F:16,9,19,17,10,1,3,2,18,20,22,21,5,4,24,23,6,7,25,12,14,11,8,13,15,26,27,28,29,39,31,37,33,30,32,38,34,40,35,41,36,42/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2s4;s2d5;d4s5;s5;d9;s10;;;;;;s12;s14;s17;;;;s13s22;s15s19;s20;s16s21s25;s24;s13s18;s12s23;d11;d12;d13;d14;d15;s3s6;s7s11;s14;s15;s21;s26;s8s20;s22s25;s1;s2;s3;s9;s10;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s29;s37;s38;s39;s40;/rC:4.4354,-.3289,0;2.6103,1.5028,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;3.483,.9962,0;1.7427,.9968,0;2.6096,-.5114,0;.8635,-.5044,0;;.005,1.0056,0;1.5039,-7.3582,0;3.2382,-5.3602,0;5.8368,-4.8631,0;-.5968,-9.7219,0;-.4911,-2.8919,0;.6373,-7.8573,0;4.9702,-5.3621,0;-.2293,-8.3563,0;1.7411,-2.7604,0;-.8587,-4.2575,0;1.8726,-4.9926,0;2.3716,-5.8592,0;-1.0959,-8.8554,0;.8745,-3.2595,0;.0079,-3.7585,0;-1.9624,-9.3544,0;4.1036,-5.8611,0;1.505,-6.3582,0;-.8597,1.5079,0;2.3694,-7.8592,0;3.2393,-4.3602,0;5.8379,-3.8631,0;-1.0978,-10.5874,0;4.4438,1.3027,0;.8737,1.5068,0;6.7023,-5.364,0;.4032,-9.723,0;-1.7253,-4.7566,0;.5069,-4.6251,0;2.6076,-2.2614,0;1.3735,-4.126,0;4.5875,-.8052,0;2.6098,2.0028,0;5.5324,.4813,0;.8593,-1.0044,0;-.4343,-.2478,0;-.0578,-2.6424,0;-.9244,-3.1414,0;-.7406,-2.4586,0;.8868,-8.2906,0;.3878,-7.424,0;4.7207,-4.9288,0;5.2197,-5.7954,0;.0202,-8.7896,0;-.4788,-7.923,0;1.9906,-3.1937,0;1.4916,-2.3271,0;-1.1082,-3.8242,0;-.6092,-4.6908,0;1.4393,-5.2421,0;2.3058,-4.7431,0;2.6211,-6.2925,0;-1.3454,-8.4221,0;.625,-2.8262,0;-1.963,-9.8544,0;-2.3952,-9.1039,0;4.1031,-6.3611,0;1.0723,-6.1078,0;7.1356,-5.1145,0;.6527,-10.1563,0;-2.158,-4.5061,0;.2565,-5.0578,0;
Duplicates	ChEBI180793_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180793_s0_p0.sdf