CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181998 (97312)

Formula C₂₇H₄₇NO₅S

MW 497.73

InChIKey MFDHSRQWKNAICJ-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 5.8495

PSA 103.29

MR 137.721

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.46838

PM7_Total_Energy_ev -5792.89887

PM7_Electronic_Energy_ev -58243.78062

PM7_Dipole_Debye 4.07713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev 0.204

PM7_COSMO_Area_square_ang 498.1

PM7_COSMO_Volue_cubic_ang 635.12

PM7_Electron_Affinity_ev -0.204

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 9.777

PM7_Global_Hardness_ev 4.8885

PM7_Global_Softness_ev 0.20456172650097168

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.222125

PM7_Electrophilicity_ev 2.2445065204050323

OPENEYE_Name 2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-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]-methyl-amino]ethanesulfonic acid

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C)N(C)CCS(=O)(=O)O

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

InChI 1/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/f/h31H

InChI_3D 1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1

AuxInfo 1/1/N:21,19,20,22,24,2,3,6,4,23,7,5,9,8,25,26,10,27,11,16,12,15,13,14,1,17,18,28,32,29,30,31,33,34/E:(31,32,33)/F:21,19,20,22,24,2,3,6,4,23,7,5,9,8,25,26,10,27,11,16,12,15,13,14,1,17,18,28,32,29,33,30,31,34/E:(32,33)/CRV:34.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;;s1;s23;;s25;s15s21s24;s1s22s25;d1;;;s16;;s26d30d31s33;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.2684,7.6238,0;5.6201,5.6549,0;4.8555,5.0105,0;6.9735,7.9283,0;7.7381,8.5728,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;7.8582,9.9819,0;9.1472,8.4527,0;-.5953,-1.6456,0;9.2673,9.8618,0;8.5027,9.2173,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.0984,7.1536,0;5.4384,8.094,0;4.7982,7.7938,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;7.2957,7.546,0;6.6512,8.3107,0;7.4158,8.9551,0;8.0603,8.1905,0;3.7085,4.0437,0;-1.0876,-1.7334,0;9.1794,10.354,0;

Duplicates ChEBI181998

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181998.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181998.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181998.sdf

Formula	C₂₇H₄₇NO₅S
MW	497.73
InChIKey	MFDHSRQWKNAICJ-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	5.8495
PSA	103.29
MR	137.721
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.46838
PM7_Total_Energy_ev	-5792.89887
PM7_Electronic_Energy_ev	-58243.78062
PM7_Dipole_Debye	4.07713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	0.204
PM7_COSMO_Area_square_ang	498.1
PM7_COSMO_Volue_cubic_ang	635.12
PM7_Electron_Affinity_ev	-0.204
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	9.777
PM7_Global_Hardness_ev	4.8885
PM7_Global_Softness_ev	0.20456172650097168
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.222125
PM7_Electrophilicity_ev	2.2445065204050323
OPENEYE_Name	2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-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]-methyl-amino]ethanesulfonic acid
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C)N(C)CCS(=O)(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N(CCS(=O)(=O)O)C)C)C)C
InChI	1/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/f/h31H
InChI_3D	1S/C27H47NO5S/c1-18(5-10-25(30)28(4)15-16-34(31,32)33)22-8-9-23-21-7-6-19-17-20(29)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29H,5-17H2,1-4H3,(H,31,32,33)/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1
AuxInfo	1/1/N:21,19,20,22,24,2,3,6,4,23,7,5,9,8,25,26,10,27,11,16,12,15,13,14,1,17,18,28,32,29,30,31,33,34/E:(31,32,33)/F:21,19,20,22,24,2,3,6,4,23,7,5,9,8,25,26,10,27,11,16,12,15,13,14,1,17,18,28,32,29,33,30,31,34/E:(32,33)/CRV:34.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;;s1;s23;;s25;s15s21s24;s1s22s25;d1;;;s16;;s26d30d31s33;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s33;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.2684,7.6238,0;5.6201,5.6549,0;4.8555,5.0105,0;6.9735,7.9283,0;7.7381,8.5728,0;4.0908,4.366,0;6.2089,7.2839,0;7.3251,5.9595,0;7.8582,9.9819,0;9.1472,8.4527,0;-.5953,-1.6456,0;9.2673,9.8618,0;8.5027,9.2173,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.0984,7.1536,0;5.4384,8.094,0;4.7982,7.7938,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;7.2957,7.546,0;6.6512,8.3107,0;7.4158,8.9551,0;8.0603,8.1905,0;3.7085,4.0437,0;-1.0876,-1.7334,0;9.1794,10.354,0;
Duplicates	ChEBI181998
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181998.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181998.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181998.sdf