CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181332 (96924)

Formula C₂₈H₄₉NO₆S

MW 527.76

InChIKey UXAHTIGXQXJADE-GEGNUNMVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.81

logP 5.6476

PSA 132.31

MR 143.633

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.10814

PM7_Total_Energy_ev -6238.32318

PM7_Electronic_Energy_ev -65992.23583

PM7_Dipole_Debye 5.0397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev 0.478

PM7_COSMO_Area_square_ang 495.3

PM7_COSMO_Volue_cubic_ang 671.69

PM7_Electron_Affinity_ev -0.478

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 10.381

PM7_Global_Hardness_ev 5.1905

PM7_Global_Softness_ev 0.1926596666987766

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -1.297625

PM7_Electrophilicity_ev 2.1392598256430015

OPENEYE_Name 1-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},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]-2-methyl-propane-2-sulfonic acid

SMILES C(=O)(CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)NCC(C)(C)S(=O)(=O)O

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

InChI 1/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/f/h29,33H

InChI_3D 1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1

AuxInfo 1/1/N:21,22,23,19,20,25,4,2,24,5,3,7,6,8,9,26,27,12,15,14,10,11,16,1,13,28,17,18,29,33,34,30,31,32,35,36/E:(2,3)(33,34,35)/F:21,22,23,19,20,25,4,2,24,5,3,7,6,8,9,26,27,12,15,14,10,11,16,1,13,28,17,18,29,33,34,30,35,31,32,36/E:(2,3)(34,35)/CRV:36.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;s17;s18;;;;s1;s24;;s14s21s25;s22s23s26;s1s26;d1;;;s15;s16;;s28d31d32s35;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s33;s34;s35;/rC:4.9756,6.4196,0;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;4.7912,9.5337,0;3.3821,9.6539,0;5.6201,5.6549,0;4.8555,5.0105,0;4.671,8.1246,0;4.0908,4.366,0;4.0266,8.8892,0;5.3155,7.36,0;3.9912,6.2437,0;2.6175,9.0094,0;3.9064,7.4801,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.4973,7.6003,0;3.2619,8.2448,0;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;5.1134,9.1514,0;4.4689,9.916,0;5.1735,9.856,0;2.9998,9.3316,0;3.7644,9.9761,0;3.0598,10.0362,0;6.0024,5.9772,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;4.2887,7.8024,0;5.0534,8.4469,0;3.7085,4.0437,0;5.8077,7.4479,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;2.0271,7.7702,0;

Duplicates ChEBI181332

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181332.sdf

Formula	C₂₈H₄₉NO₆S
MW	527.76
InChIKey	UXAHTIGXQXJADE-GEGNUNMVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.81
logP	5.6476
PSA	132.31
MR	143.633
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.10814
PM7_Total_Energy_ev	-6238.32318
PM7_Electronic_Energy_ev	-65992.23583
PM7_Dipole_Debye	5.0397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	0.478
PM7_COSMO_Area_square_ang	495.3
PM7_COSMO_Volue_cubic_ang	671.69
PM7_Electron_Affinity_ev	-0.478
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	10.381
PM7_Global_Hardness_ev	5.1905
PM7_Global_Softness_ev	0.1926596666987766
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-1.297625
PM7_Electrophilicity_ev	2.1392598256430015
OPENEYE_Name	1-[[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},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]-2-methyl-propane-2-sulfonic acid
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)NCC(C)(C)S(=O)(=O)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(S(=O)(=O)O)(C)C)C)C)O)C
InChI	1/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/f/h29,33H
InChI_3D	1S/C28H49NO6S/c1-17(6-9-24(32)29-16-26(2,3)36(33,34)35)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16H2,1-5H3,(H,29,32)(H,33,34,35)/t17-,18+,19-,20-,21+,22+,23+,25+,27+,28-/m1/s1
AuxInfo	1/1/N:21,22,23,19,20,25,4,2,24,5,3,7,6,8,9,26,27,12,15,14,10,11,16,1,13,28,17,18,29,33,34,30,31,32,35,36/E:(2,3)(33,34,35)/F:21,22,23,19,20,25,4,2,24,5,3,7,6,8,9,26,27,12,15,14,10,11,16,1,13,28,17,18,29,33,34,30,35,31,32,36/E:(2,3)(34,35)/CRV:36.6/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;s17;s18;;;;s1;s24;;s14s21s25;s22s23s26;s1s26;d1;;;s15;s16;;s28d31d32s35;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s33;s34;s35;/rC:4.9756,6.4196,0;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;4.7912,9.5337,0;3.3821,9.6539,0;5.6201,5.6549,0;4.8555,5.0105,0;4.671,8.1246,0;4.0908,4.366,0;4.0266,8.8892,0;5.3155,7.36,0;3.9912,6.2437,0;2.6175,9.0094,0;3.9064,7.4801,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.4973,7.6003,0;3.2619,8.2448,0;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;5.1134,9.1514,0;4.4689,9.916,0;5.1735,9.856,0;2.9998,9.3316,0;3.7644,9.9761,0;3.0598,10.0362,0;6.0024,5.9772,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;4.2887,7.8024,0;5.0534,8.4469,0;3.7085,4.0437,0;5.8077,7.4479,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;2.0271,7.7702,0;
Duplicates	ChEBI181332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181332.sdf