CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182155_s0 (97396)

Formula C₂₇H₄₅NO₉S

MW 559.71

InChIKey HTKDGIAMGUMIQO-QJLFZECPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 10

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.5

logP 3.293

PSA 189.84

MR 141.722

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.13197

PM7_Total_Energy_ev -6946.98038

PM7_Electronic_Energy_ev -69044.64133

PM7_Dipole_Debye 7.82669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.086

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 527.62

PM7_COSMO_Volue_cubic_ang 674.64

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 10.086

PM7_Energy_Gap_ev 10.215

PM7_Global_Hardness_ev 5.1075

PM7_Global_Softness_ev 0.19579050416054822

PM7_Chemical_Potential_ev -4.9785

PM7_Electronigativity_ev 4.9785

PM7_Back_Donation_Energy_ev -1.276875

PM7_Electrophilicity_ev 2.426379074889868

OPENEYE_Name (2~{S})-3-sulfo-2-[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{S},9~{R},10~{R},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NC(C(=O)O)CS(=O)(=O)O

Canonical_SMILES O[C@@H]1CC[C@@]2([C@@H](C1)C[C@H]([C@H]1[C@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N[C@@H](C(=O)O)CS(=O)(=O)O)C)C)O)C

InChI 1/C27H45NO9S/c1-14(4-7-23(32)28-20(25(33)34)13-38(35,36)37)17-5-6-18-24-19(12-22(31)27(17,18)3)26(2)9-8-16(29)10-15(26)11-21(24)30/h14-22,24,29-31H,4-13H2,1-3H3,(H,28,32)(H,33,34)(H,35,36,37)/f/h28,33,35H

InChI_3D 1S/C27H45NO9S/c1-14(4-7-23(32)28-20(25(33)34)13-38(35,36)37)17-5-6-18-24-19(12-22(31)27(17,18)3)26(2)9-8-16(29)10-15(26)11-21(24)30/h14-22,24,29-31H,4-13H2,1-3H3,(H,28,32)(H,33,34)(H,35,36,37)/t14-,15+,16-,17-,18+,19-,20-,21-,22+,24-,26-,27-/m1/s1

AuxInfo 1/1/N:22,20,21,24,4,3,23,5,6,7,8,9,25,27,11,15,14,10,12,26,16,17,1,13,2,18,19,28,34,35,36,29,30,33,31,32,37,38/E:(33,34)(35,36,37)/F:22,20,21,24,4,3,23,5,6,7,8,9,25,27,11,15,14,10,12,26,16,17,1,13,2,18,19,28,34,35,36,29,33,30,37,31,32,38/E:(36,37)/CRV:38.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s18;s19;;s1;s23;;s2s25;s14s22s24;s1s26;d1;d2;;;s2;s15;s16;s17;;s25d31d32s37;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;s34;s35;s36;s37;/rC:2.1574,6.6598,0;-.2361,6.6041,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;-.116,8.0132,0;.5285,7.2486,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-.0603,5.6197,0;.0041,9.4223,0;-1.5251,8.1333,0;-1.1766,6.9441,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;-1.405,9.5424,0;-.7605,8.7778,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;.2663,8.3355,0;-.4983,7.691,0;.9108,7.5708,0;3.7085,4.0437,0;1.003,6.0138,0;-1.5589,6.6218,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;-1.235,10.0127,0;

Duplicates ChEBI182155_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182155_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182155_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182155_s0.sdf

Formula	C₂₇H₄₅NO₉S
MW	559.71
InChIKey	HTKDGIAMGUMIQO-QJLFZECPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	10
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.5
logP	3.293
PSA	189.84
MR	141.722
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.13197
PM7_Total_Energy_ev	-6946.98038
PM7_Electronic_Energy_ev	-69044.64133
PM7_Dipole_Debye	7.82669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.086
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	527.62
PM7_COSMO_Volue_cubic_ang	674.64
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	10.086
PM7_Energy_Gap_ev	10.215
PM7_Global_Hardness_ev	5.1075
PM7_Global_Softness_ev	0.19579050416054822
PM7_Chemical_Potential_ev	-4.9785
PM7_Electronigativity_ev	4.9785
PM7_Back_Donation_Energy_ev	-1.276875
PM7_Electrophilicity_ev	2.426379074889868
OPENEYE_Name	(2~{S})-3-sulfo-2-[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{S},9~{R},10~{R},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NC(C(=O)O)CS(=O)(=O)O
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@@H](C1)C[C@H]([C@H]1[C@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N[C@@H](C(=O)O)CS(=O)(=O)O)C)C)O)C
InChI	1/C27H45NO9S/c1-14(4-7-23(32)28-20(25(33)34)13-38(35,36)37)17-5-6-18-24-19(12-22(31)27(17,18)3)26(2)9-8-16(29)10-15(26)11-21(24)30/h14-22,24,29-31H,4-13H2,1-3H3,(H,28,32)(H,33,34)(H,35,36,37)/f/h28,33,35H
InChI_3D	1S/C27H45NO9S/c1-14(4-7-23(32)28-20(25(33)34)13-38(35,36)37)17-5-6-18-24-19(12-22(31)27(17,18)3)26(2)9-8-16(29)10-15(26)11-21(24)30/h14-22,24,29-31H,4-13H2,1-3H3,(H,28,32)(H,33,34)(H,35,36,37)/t14-,15+,16-,17-,18+,19-,20-,21-,22+,24-,26-,27-/m1/s1
AuxInfo	1/1/N:22,20,21,24,4,3,23,5,6,7,8,9,25,27,11,15,14,10,12,26,16,17,1,13,2,18,19,28,34,35,36,29,30,33,31,32,37,38/E:(33,34)(35,36,37)/F:22,20,21,24,4,3,23,5,6,7,8,9,25,27,11,15,14,10,12,26,16,17,1,13,2,18,19,28,34,35,36,29,33,30,37,31,32,38/E:(36,37)/CRV:38.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;;;s3;s7s8;s9;s10s12;s4;s5s7;s8s13;s9;s6s11s12;s10s14s17;s18;s19;;s1;s23;;s2s25;s14s22s24;s1s26;d1;d2;;;s2;s15;s16;s17;;s25d31d32s37;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s33;s34;s35;s36;s37;/rC:2.1574,6.6598,0;-.2361,6.6041,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;-.116,8.0132,0;.5285,7.2486,0;4.0908,4.366,0;1.173,6.484,0;2.4973,7.6003,0;-.0603,5.6197,0;.0041,9.4223,0;-1.5251,8.1333,0;-1.1766,6.9441,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;-1.405,9.5424,0;-.7605,8.7778,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;.2663,8.3355,0;-.4983,7.691,0;.9108,7.5708,0;3.7085,4.0437,0;1.003,6.0138,0;-1.5589,6.6218,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;-1.235,10.0127,0;
Duplicates	ChEBI182155_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182155_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182155_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182155_s0.sdf