CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182826 (97779)

Formula C₂₈H₄₈N₂O₇S

MW 556.76

InChIKey SVWHITUXVZXJRQ-QVYQQCQZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2

logP 4.3761

PSA 161.41

MR 146.597

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.15327

PM7_Total_Energy_ev -6706.53727

PM7_Electronic_Energy_ev -72612.30203

PM7_Dipole_Debye 3.85698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.93

PM7_LUMO_Energy_ev 0.662

PM7_COSMO_Area_square_ang 508.71

PM7_COSMO_Volue_cubic_ang 689.43

PM7_Electron_Affinity_ev -0.662

PM7_Ionization_Energy_ev 9.93

PM7_Energy_Gap_ev 10.592

PM7_Global_Hardness_ev 5.296

PM7_Global_Softness_ev 0.18882175226586104

PM7_Chemical_Potential_ev -4.634

PM7_Electronigativity_ev 4.634

PM7_Back_Donation_Energy_ev -1.324

PM7_Electrophilicity_ev 2.027375

OPENEYE_Name 2-[[2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-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]acetyl]amino]ethanesulfonic acid

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)NCC(=O)NCCS(=O)(=O)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)NCCS(=O)(=O)O)C)C)C

InChI 1/C28H48N2O7S/c1-17(4-9-25(33)30-16-26(34)29-12-13-38(35,36)37)21-7-8-22-20-6-5-18-14-19(31)10-11-27(18,2)23(20)15-24(32)28(21,22)3/h17-24,31-32H,4-16H2,1-3H3,(H,29,34)(H,30,33)(H,35,36,37)/f/h29-30,35H

InChI_3D 1S/C28H48N2O7S/c1-17(4-9-25(33)30-16-26(34)29-12-13-38(35,36)37)21-7-8-22-20-6-5-18-14-19(31)10-11-27(18,2)23(20)15-24(32)28(21,22)3/h17-24,31-32H,4-16H2,1-3H3,(H,29,34)(H,30,33)(H,35,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1

AuxInfo 1/1/N:22,20,21,25,3,4,6,5,23,7,8,26,27,9,10,24,28,11,16,12,15,13,14,17,1,2,18,19,30,29,35,36,31,32,33,34,37,38/E:(35,36,37)/F:22,20,21,25,3,4,6,5,23,7,8,26,27,9,10,24,28,11,16,12,15,13,14,17,1,2,18,19,30,29,35,36,31,32,37,33,34,38/E:(36,37)/CRV:38.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s3s9;s4;s5s12;s10s12;s6;s7s9;s10;s8s11s14;s13s15s17;s18;s19;;s1;s2;s23;;s26;s15s22s25;s1s24;s2s26;d1;d2;;;s16;s17;;s27d33d34s37;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;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s35;s36;s37;/rC:6.3847,6.2994,0;7.7381,8.5728,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;6.9735,7.9283,0;4.8555,5.0105,0;8.3269,10.2017,0;9.0915,10.8462,0;4.0908,4.366,0;6.2089,7.2839,0;7.5623,9.5573,0;7.3251,5.9595,0;8.6785,8.2329,0;9.2116,12.2553,0;10.5006,10.7261,0;-.5953,-1.6456,0;2.3515,4.366,0;10.6207,12.1352,0;9.8561,11.4907,0;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;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;2.1045,2.4317,0;2.4257,2.9894,0;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;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;7.2957,7.546,0;6.6512,8.3107,0;5.1777,4.6282,0;4.5332,5.3928,0;8.6491,9.8194,0;8.0046,10.584,0;8.7692,11.2285,0;9.4137,10.4639,0;3.7085,4.0437,0;5.7386,7.4538,0;7.092,9.7272,0;-1.0876,-1.7334,0;1.859,4.28,0;10.5328,12.6274,0;

Duplicates ChEBI182826

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182826.sdf

Formula	C₂₈H₄₈N₂O₇S
MW	556.76
InChIKey	SVWHITUXVZXJRQ-QVYQQCQZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2
logP	4.3761
PSA	161.41
MR	146.597
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.15327
PM7_Total_Energy_ev	-6706.53727
PM7_Electronic_Energy_ev	-72612.30203
PM7_Dipole_Debye	3.85698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.93
PM7_LUMO_Energy_ev	0.662
PM7_COSMO_Area_square_ang	508.71
PM7_COSMO_Volue_cubic_ang	689.43
PM7_Electron_Affinity_ev	-0.662
PM7_Ionization_Energy_ev	9.93
PM7_Energy_Gap_ev	10.592
PM7_Global_Hardness_ev	5.296
PM7_Global_Softness_ev	0.18882175226586104
PM7_Chemical_Potential_ev	-4.634
PM7_Electronigativity_ev	4.634
PM7_Back_Donation_Energy_ev	-1.324
PM7_Electrophilicity_ev	2.027375
OPENEYE_Name	2-[[2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-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]acetyl]amino]ethanesulfonic acid
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)NCC(=O)NCCS(=O)(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)NCCS(=O)(=O)O)C)C)C
InChI	1/C28H48N2O7S/c1-17(4-9-25(33)30-16-26(34)29-12-13-38(35,36)37)21-7-8-22-20-6-5-18-14-19(31)10-11-27(18,2)23(20)15-24(32)28(21,22)3/h17-24,31-32H,4-16H2,1-3H3,(H,29,34)(H,30,33)(H,35,36,37)/f/h29-30,35H
InChI_3D	1S/C28H48N2O7S/c1-17(4-9-25(33)30-16-26(34)29-12-13-38(35,36)37)21-7-8-22-20-6-5-18-14-19(31)10-11-27(18,2)23(20)15-24(32)28(21,22)3/h17-24,31-32H,4-16H2,1-3H3,(H,29,34)(H,30,33)(H,35,36,37)/t17-,18-,19-,20+,21-,22+,23+,24+,27+,28-/m1/s1
AuxInfo	1/1/N:22,20,21,25,3,4,6,5,23,7,8,26,27,9,10,24,28,11,16,12,15,13,14,17,1,2,18,19,30,29,35,36,31,32,33,34,37,38/E:(35,36,37)/F:22,20,21,25,3,4,6,5,23,7,8,26,27,9,10,24,28,11,16,12,15,13,14,17,1,2,18,19,30,29,35,36,31,32,37,33,34,38/E:(36,37)/CRV:38.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s7;;;s3s9;s4;s5s12;s10s12;s6;s7s9;s10;s8s11s14;s13s15s17;s18;s19;;s1;s2;s23;;s26;s15s22s25;s1s24;s2s26;d1;d2;;;s16;s17;;s27d33d34s37;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;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s35;s36;s37;/rC:6.3847,6.2994,0;7.7381,8.5728,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;6.9735,7.9283,0;4.8555,5.0105,0;8.3269,10.2017,0;9.0915,10.8462,0;4.0908,4.366,0;6.2089,7.2839,0;7.5623,9.5573,0;7.3251,5.9595,0;8.6785,8.2329,0;9.2116,12.2553,0;10.5006,10.7261,0;-.5953,-1.6456,0;2.3515,4.366,0;10.6207,12.1352,0;9.8561,11.4907,0;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;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;2.1045,2.4317,0;2.4257,2.9894,0;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;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;7.2957,7.546,0;6.6512,8.3107,0;5.1777,4.6282,0;4.5332,5.3928,0;8.6491,9.8194,0;8.0046,10.584,0;8.7692,11.2285,0;9.4137,10.4639,0;3.7085,4.0437,0;5.7386,7.4538,0;7.092,9.7272,0;-1.0876,-1.7334,0;1.859,4.28,0;10.5328,12.6274,0;
Duplicates	ChEBI182826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182826.sdf