CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1418 (333)

Formula C₃₂H₅₈N₂O₇S

MW 614.88

InChIKey UMCMPZBLKLEWAF-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 104

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 11

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.66

logP 4.6964

PSA 152.54

MR 166.359

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.09428

PM7_Total_Energy_ev -7331.0566

PM7_Electronic_Energy_ev -87900.77727

PM7_Dipole_Debye 19.74127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 545.33

PM7_COSMO_Volue_cubic_ang 784.83

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.1480992307692306

OPENEYE_Name 3-[dimethyl-[3-[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},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]propyl]ammonio]propane-1-sulfonate

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NCCC[N+](C)(C)CCCS(=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)NCCC[N+](CCCS(=O)(=O)O)(C)C)C)C)O)C

InChI 1/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/f/h33H

InChI_3D 1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/p+1/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1

AuxInfo 1/2/N:21,19,20,22,23,26,27,25,3,2,24,4,5,28,29,30,31,6,7,8,32,10,14,13,9,11,15,16,1,12,17,18,33,34,39,40,41,36,35,37,38,42/E:(4,5)(39,40,41)/F:m/E:m/CRV:34+1,39-1,42.6/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;;s1;s24;;;s26;s26;s27;s27;s13s21s25;s1s28;s22s23s29s30;;d1;;;s14;s15;s16;s31s35d37d38;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s39;s40;s41;/rC:2.1574,6.6598,0;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;-1.1209,4.5505,0;-2.53,4.6707,0;2.8019,5.8952,0;3.4464,5.1306,0;-.2361,6.6041,0;-3.0543,6.8444,0;.5285,7.2486,0;-1.0008,5.9596,0;-2.4099,6.0798,0;-3.6988,7.609,0;4.0908,4.366,0;1.173,6.484,0;-1.7654,5.3151,0;-4.9878,9.1382,0;2.4973,7.6003,0;-5.1079,7.7291,0;-3.5787,9.0181,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;-4.3433,8.3736,0;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;-.7386,4.8728,0;-1.5032,4.2283,0;-.7986,4.1682,0;-2.2077,4.2883,0;-2.8522,5.053,0;-2.9123,4.3484,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;.0861,6.2218,0;-.5584,6.9864,0;-3.4366,6.5221,0;-2.672,7.1666,0;.9108,7.5708,0;.2062,7.6309,0;-.6785,5.5773,0;-1.323,6.3419,0;-2.0275,6.402,0;-2.7922,5.7575,0;-4.0811,7.2867,0;-3.3165,7.9312,0;3.7085,4.0437,0;1.003,6.0138,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI1418

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1418.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1418.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1418.sdf

Formula	C₃₂H₅₈N₂O₇S
MW	614.88
InChIKey	UMCMPZBLKLEWAF-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	104
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	11
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.66
logP	4.6964
PSA	152.54
MR	166.359
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.09428
PM7_Total_Energy_ev	-7331.0566
PM7_Electronic_Energy_ev	-87900.77727
PM7_Dipole_Debye	19.74127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	545.33
PM7_COSMO_Volue_cubic_ang	784.83
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.1480992307692306
OPENEYE_Name	3-[dimethyl-[3-[[(4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},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]propyl]ammonio]propane-1-sulfonate
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C)NCCC[N+](C)(C)CCCS(=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)NCCC[N+](CCCS(=O)(=O)O)(C)C)C)C)O)C
InChI	1/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/f/h33H
InChI_3D	1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/p+1/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
AuxInfo	1/2/N:21,19,20,22,23,26,27,25,3,2,24,4,5,28,29,30,31,6,7,8,32,10,14,13,9,11,15,16,1,12,17,18,33,34,39,40,41,36,35,37,38,42/E:(4,5)(39,40,41)/F:m/E:m/CRV:34+1,39-1,42.6/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;;s1;s24;;;s26;s26;s27;s27;s13s21s25;s1s28;s22s23s29s30;;d1;;;s14;s15;s16;s31s35d37d38;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s39;s40;s41;/rC:2.1574,6.6598,0;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;-1.1209,4.5505,0;-2.53,4.6707,0;2.8019,5.8952,0;3.4464,5.1306,0;-.2361,6.6041,0;-3.0543,6.8444,0;.5285,7.2486,0;-1.0008,5.9596,0;-2.4099,6.0798,0;-3.6988,7.609,0;4.0908,4.366,0;1.173,6.484,0;-1.7654,5.3151,0;-4.9878,9.1382,0;2.4973,7.6003,0;-5.1079,7.7291,0;-3.5787,9.0181,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;-4.3433,8.3736,0;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;-.7386,4.8728,0;-1.5032,4.2283,0;-.7986,4.1682,0;-2.2077,4.2883,0;-2.8522,5.053,0;-2.9123,4.3484,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;.0861,6.2218,0;-.5584,6.9864,0;-3.4366,6.5221,0;-2.672,7.1666,0;.9108,7.5708,0;.2062,7.6309,0;-.6785,5.5773,0;-1.323,6.3419,0;-2.0275,6.402,0;-2.7922,5.7575,0;-4.0811,7.2867,0;-3.3165,7.9312,0;3.7085,4.0437,0;1.003,6.0138,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI1418
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1418.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1418.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1418.sdf