CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181198_s0 (96842)

Formula C₂₉H₄₉NO₅S

MW 523.77

InChIKey CDNGTOVFEUSMMG-WEFFJWEDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 11

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.36

logP 5.1067

PSA 132.16

MR 147.229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.38044

PM7_Total_Energy_ev -6065.52826

PM7_Electronic_Energy_ev -65469.18078

PM7_Dipole_Debye 5.34696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev 0.11

PM7_COSMO_Area_square_ang 498.3

PM7_COSMO_Volue_cubic_ang 682.23

PM7_Electron_Affinity_ev -0.11

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 8.626

PM7_Global_Hardness_ev 4.313

PM7_Global_Softness_ev 0.23185717597959657

PM7_Chemical_Potential_ev -4.203

PM7_Electronigativity_ev 4.203

PM7_Back_Donation_Energy_ev -1.07825

PM7_Electrophilicity_ev 2.0479027359146764

OPENEYE_Name (2~{R})-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-3,7-dihydroxy-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]-4-methylsulfanyl-butanoic acid

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)NC(C(=O)O)CCSC

Canonical_SMILES CSCC[C@H](C(=O)O)NC(=O)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C

InChI 1/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/f/h30,34H

InChI_3D 1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20-,21-,22-,23-,24-,26-,28+,29-/m1/s1

AuxInfo 1/1/N:22,20,21,23,25,5,3,24,6,4,26,8,7,27,9,10,29,13,16,15,11,12,28,17,1,14,2,18,19,30,34,35,31,32,33,36/E:(34,35)/F:22,20,21,23,25,5,3,24,6,4,26,8,7,27,9,10,29,13,16,15,11,12,28,17,1,14,2,18,19,30,34,35,31,33,32,36/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s18;s19;;;s1;s24;;s26;s2s26;s15s22s25;s1s28;d1;d2;s2;s16;s17;s23s27;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;s35;/rC:6.3847,6.2994,0;6.329,8.693,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;10.0319,10.5063,0;5.6201,5.6549,0;4.8555,5.0105,0;7.7381,8.5728,0;8.5027,9.2173,0;6.9735,7.9283,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;6.6689,9.6334,0;5.3446,8.5171,0;-.5953,-1.6456,0;4.0711,-1.643,0;9.2673,9.8618,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;10.3542,10.124,0;9.7097,10.8886,0;10.4143,10.8285,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;8.0603,8.1905,0;7.4159,8.9551,0;8.1805,9.5996,0;8.825,8.835,0;7.2957,7.546,0;3.7085,4.0437,0;5.7386,7.4538,0;5.0223,8.8994,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates ChEBI181198_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181198_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181198_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181198_s0.sdf

Formula	C₂₉H₄₉NO₅S
MW	523.77
InChIKey	CDNGTOVFEUSMMG-WEFFJWEDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	11
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.36
logP	5.1067
PSA	132.16
MR	147.229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.38044
PM7_Total_Energy_ev	-6065.52826
PM7_Electronic_Energy_ev	-65469.18078
PM7_Dipole_Debye	5.34696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	0.11
PM7_COSMO_Area_square_ang	498.3
PM7_COSMO_Volue_cubic_ang	682.23
PM7_Electron_Affinity_ev	-0.11
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	8.626
PM7_Global_Hardness_ev	4.313
PM7_Global_Softness_ev	0.23185717597959657
PM7_Chemical_Potential_ev	-4.203
PM7_Electronigativity_ev	4.203
PM7_Back_Donation_Energy_ev	-1.07825
PM7_Electrophilicity_ev	2.0479027359146764
OPENEYE_Name	(2~{R})-2-[[(4~{R})-4-[(3~{R},5~{R},7~{R},8~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-3,7-dihydroxy-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]-4-methylsulfanyl-butanoic acid
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)NC(C(=O)O)CCSC
Canonical_SMILES	CSCC[C@H](C(=O)O)NC(=O)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C
InChI	1/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/f/h30,34H
InChI_3D	1S/C29H49NO5S/c1-17(5-8-25(33)30-23(27(34)35)11-14-36-4)20-6-7-21-26-22(10-13-29(20,21)3)28(2)12-9-19(31)15-18(28)16-24(26)32/h17-24,26,31-32H,5-16H2,1-4H3,(H,30,33)(H,34,35)/t17-,18-,19-,20-,21-,22-,23-,24-,26-,28+,29-/m1/s1
AuxInfo	1/1/N:22,20,21,23,25,5,3,24,6,4,26,8,7,27,9,10,29,13,16,15,11,12,28,17,1,14,2,18,19,30,34,35,31,32,33,36/E:(34,35)/F:22,20,21,23,25,5,3,24,6,4,26,8,7,27,9,10,29,13,16,15,11,12,28,17,1,14,2,18,19,30,34,35,31,33,32,36/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s18;s19;;;s1;s24;;s26;s2s26;s15s22s25;s1s28;d1;d2;s2;s16;s17;s23s27;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s33;s34;s35;/rC:6.3847,6.2994,0;6.329,8.693,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;10.0319,10.5063,0;5.6201,5.6549,0;4.8555,5.0105,0;7.7381,8.5728,0;8.5027,9.2173,0;6.9735,7.9283,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;6.6689,9.6334,0;5.3446,8.5171,0;-.5953,-1.6456,0;4.0711,-1.643,0;9.2673,9.8618,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;10.3542,10.124,0;9.7097,10.8886,0;10.4143,10.8285,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;8.0603,8.1905,0;7.4159,8.9551,0;8.1805,9.5996,0;8.825,8.835,0;7.2957,7.546,0;3.7085,4.0437,0;5.7386,7.4538,0;5.0223,8.8994,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	ChEBI181198_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181198_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181198_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181198_s0.sdf