CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184862_s0_p0 (99552)

Formula C₃₁H₃₉N₃O₁₄S

MW 709.72

InChIKey USGIWPWJPGCXRJ-LRSBYEQQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 90

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 17

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -4.11

logP 1.57

PSA 296.39

MR 171.583

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -574.65786

PM7_Total_Energy_ev -9205.06757

PM7_Electronic_Energy_ev -109494.86251

PM7_Dipole_Debye 10.26254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 527.34

PM7_COSMO_Volue_cubic_ang 828.96

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.2014502513892564

OPENEYE_Name (2~{R})-5-[[(1~{S})-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-[(1~{S})-1-acetoxy-2-hydroxy-1-methyl-ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl]oxy]-1,2-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-2-amino-5-oxo-pentanoic acid

SMILES c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(CO)OC(=O)C)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES OC[C@@]([C@H]1Oc2c([C@H]1OC(=O)[C@H]([C@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C)C)c1oc(=O)ccc1cc2)(OC(=O)C)C

InChI 1/C31H39N3O14S/c1-14(15(2)49-12-19(28(41)33-11-22(38)39)34-21(37)9-7-18(32)29(42)43)30(44)47-26-24-20(8-5-17-6-10-23(40)46-25(17)24)45-27(26)31(4,13-35)48-16(3)36/h5-6,8,10,14-15,18-19,26-27,35H,7,9,11-13,32H2,1-4H3,(H,33,41)(H,34,37)(H,38,39)(H,42,43)/f/h33-34,38,42H

InChI_3D 1S/C31H39N3O14S/c1-14(15(2)49-12-19(28(41)33-11-22(38)39)34-21(37)9-7-18(32)29(42)43)30(44)47-26-24-20(8-5-17-6-10-23(40)46-25(17)24)45-27(26)31(4,13-35)48-16(3)36/h5-6,8,10,14-15,18-19,26-27,35H,7,9,11-13,32H2,1-4H3,(H,33,41)(H,34,37)(H,38,39)(H,42,43)/t14-,15+,18+,19+,26+,27-,31-/m0/s1

AuxInfo 1/1/N:19,20,18,21,1,7,24,2,22,8,23,26,25,28,30,12,3,29,27,5,10,13,9,4,6,16,17,11,15,14,31,32,33,34,46,38,36,39,44,35,37,41,45,40,43,42,47,48,49/E:(38,39)(42,43)/F:19,20,18,21,1,7,24,2,22,8,23,26,25,28,30,12,3,29,27,5,10,13,9,4,6,16,17,11,15,14,31,32,33,34,46,38,36,44,39,35,37,45,41,40,43,42,47,48,49/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;;s4;s16;s12;;;;s10;s13;s22;;;s11s26;s14s19;s15s24;s20s28;s17s21s25;s29;s11s23;s10s27;d9;d10;d11;d12;d13;d14;d15;s6s9;s5s17;s13;s15;s25;s14s16;s12s31;s26s30;s1;s2;s7;s8;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s32;s33;s34;s44;s45;s46;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-3.6621,1.8253,0;-2.5318,4.2175,0;2.3037,5.6036,0;-3.1235,6.7962,0;1.2294,1.7982,0;-2.9911,-1.2649,0;2.814,2.4976,0;3.817,2.5999,0;2.0989,6.5824,0;.1275,.9118,0;.4507,3.8943,0;2.4798,4.108,0;-3.7699,.8311,0;-3.2312,5.8021,0;-3.8776,-.163,0;4.4374,4.5176,0;-1.6454,3.1156,0;-2.6396,3.2233,0;.2353,1.9059,0;-3.9853,-1.1572,0;.343,2.9001,0;3.4586,4.3128,0;-4.0931,-2.1514,0;-3.3389,4.8079,0;-2.7473,2.2291,0;-.8675,1.5031,0;-4.4693,2.4157,0;-1.617,4.6213,0;1.5584,4.9368,0;-2.2086,7.2,0;1.6332,.8834,0;-2.5873,-2.1798,0;.8679,1.5134,0;4.224,1.6775,0;-3.9306,7.3866,0;-2.4008,-.4578,0;5.4162,4.7224,0;1.8198,2.6053,0;3.2538,5.2916,0;-.6512,3.0078,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;4.293,2.7529,0;1.6095,6.48,0;2.5883,6.6848,0;1.9965,7.0718,0;.6246,.8579,0;-.3696,.9656,0;.0737,.4147,0;.9478,3.8404,0;-.0464,3.9482,0;.5046,4.3914,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;-3.2728,.7773,0;-4.267,.885,0;-2.7341,5.7482,0;-3.7283,5.8559,0;-3.3805,-.2169,0;-4.3747,-.1092,0;4.5398,4.0282,0;4.335,5.007,0;-1.5915,3.6127,0;-1.6992,2.6185,0;-3.1366,3.2772,0;-.2618,1.9598,0;-4.4824,-1.1033,0;.8401,2.8463,0;-4.5505,-2.3533,0;-3.6895,-2.4466,0;-3.7964,4.606,0;-2.3437,1.9339,0;-3.8767,7.8837,0;-1.9037,-.5117,0;5.7496,4.3498,0;

Duplicates ChEBI184862_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p0.sdf

Formula	C₃₁H₃₉N₃O₁₄S
MW	709.72
InChIKey	USGIWPWJPGCXRJ-LRSBYEQQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	90
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	17
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-4.11
logP	1.57
PSA	296.39
MR	171.583
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-574.65786
PM7_Total_Energy_ev	-9205.06757
PM7_Electronic_Energy_ev	-109494.86251
PM7_Dipole_Debye	10.26254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	527.34
PM7_COSMO_Volue_cubic_ang	828.96
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.2014502513892564
OPENEYE_Name	(2~{R})-5-[[(1~{S})-1-[[(1~{R},2~{R})-3-[[(8~{S},9~{R})-8-[(1~{S})-1-acetoxy-2-hydroxy-1-methyl-ethyl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl]oxy]-1,2-dimethyl-3-oxo-propyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-2-amino-5-oxo-pentanoic acid
SMILES	c1cc2c(c3c1ccc(=O)o3)C(C(O2)C(C)(CO)OC(=O)C)OC(=O)C(C)C(C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	OC[C@@]([C@H]1Oc2c([C@H]1OC(=O)[C@H]([C@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C)C)c1oc(=O)ccc1cc2)(OC(=O)C)C
InChI	1/C31H39N3O14S/c1-14(15(2)49-12-19(28(41)33-11-22(38)39)34-21(37)9-7-18(32)29(42)43)30(44)47-26-24-20(8-5-17-6-10-23(40)46-25(17)24)45-27(26)31(4,13-35)48-16(3)36/h5-6,8,10,14-15,18-19,26-27,35H,7,9,11-13,32H2,1-4H3,(H,33,41)(H,34,37)(H,38,39)(H,42,43)/f/h33-34,38,42H
InChI_3D	1S/C31H39N3O14S/c1-14(15(2)49-12-19(28(41)33-11-22(38)39)34-21(37)9-7-18(32)29(42)43)30(44)47-26-24-20(8-5-17-6-10-23(40)46-25(17)24)45-27(26)31(4,13-35)48-16(3)36/h5-6,8,10,14-15,18-19,26-27,35H,7,9,11-13,32H2,1-4H3,(H,33,41)(H,34,37)(H,38,39)(H,42,43)/t14-,15+,18+,19+,26+,27-,31-/m0/s1
AuxInfo	1/1/N:19,20,18,21,1,7,24,2,22,8,23,26,25,28,30,12,3,29,27,5,10,13,9,4,6,16,17,11,15,14,31,32,33,34,46,38,36,39,44,35,37,41,45,40,43,42,47,48,49/E:(38,39)(42,43)/F:19,20,18,21,1,7,24,2,22,8,23,26,25,28,30,12,3,29,27,5,10,13,9,4,6,16,17,11,15,14,31,32,33,34,46,38,36,44,39,35,37,45,41,40,43,42,47,48,49/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s3;d7;s8;;;;;;;s4;s16;s12;;;;s10;s13;s22;;;s11s26;s14s19;s15s24;s20s28;s17s21s25;s29;s11s23;s10s27;d9;d10;d11;d12;d13;d14;d15;s6s9;s5s17;s13;s15;s25;s14s16;s12s31;s26s30;s1;s2;s7;s8;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s32;s32;s33;s34;s44;s45;s46;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;2.6012,1.5124,0;3.4726,1.0054,0;1.7358,1.0056,0;.8679,-.4978,0;;0,1.0056,0;-3.6621,1.8253,0;-2.5318,4.2175,0;2.3037,5.6036,0;-3.1235,6.7962,0;1.2294,1.7982,0;-2.9911,-1.2649,0;2.814,2.4976,0;3.817,2.5999,0;2.0989,6.5824,0;.1275,.9118,0;.4507,3.8943,0;2.4798,4.108,0;-3.7699,.8311,0;-3.2312,5.8021,0;-3.8776,-.163,0;4.4374,4.5176,0;-1.6454,3.1156,0;-2.6396,3.2233,0;.2353,1.9059,0;-3.9853,-1.1572,0;.343,2.9001,0;3.4586,4.3128,0;-4.0931,-2.1514,0;-3.3389,4.8079,0;-2.7473,2.2291,0;-.8675,1.5031,0;-4.4693,2.4157,0;-1.617,4.6213,0;1.5584,4.9368,0;-2.2086,7.2,0;1.6332,.8834,0;-2.5873,-2.1798,0;.8679,1.5134,0;4.224,1.6775,0;-3.9306,7.3866,0;-2.4008,-.4578,0;5.4162,4.7224,0;1.8198,2.6053,0;3.2538,5.2916,0;-.6512,3.0078,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4327,-.2506,0;2.8156,2.9976,0;4.293,2.7529,0;1.6095,6.48,0;2.5883,6.6848,0;1.9965,7.0718,0;.6246,.8579,0;-.3696,.9656,0;.0737,.4147,0;.9478,3.8404,0;-.0464,3.9482,0;.5046,4.3914,0;2.3774,4.5974,0;2.5822,3.6186,0;1.9904,4.0056,0;-3.2728,.7773,0;-4.267,.885,0;-2.7341,5.7482,0;-3.7283,5.8559,0;-3.3805,-.2169,0;-4.3747,-.1092,0;4.5398,4.0282,0;4.335,5.007,0;-1.5915,3.6127,0;-1.6992,2.6185,0;-3.1366,3.2772,0;-.2618,1.9598,0;-4.4824,-1.1033,0;.8401,2.8463,0;-4.5505,-2.3533,0;-3.6895,-2.4466,0;-3.7964,4.606,0;-2.3437,1.9339,0;-3.8767,7.8837,0;-1.9037,-.5117,0;5.7496,4.3498,0;
Duplicates	ChEBI184862_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184862_s0_p0.sdf