CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186211_t0 (100759)

Formula C₂₄H₃₁NO₅S

MW 445.57

InChIKey AEEMBGRHVQPUBV-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 5.7934

PSA 95.45

MR 124.605

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.89628

PM7_Total_Energy_ev -5204.35995

PM7_Electronic_Energy_ev -47126.30407

PM7_Dipole_Debye 3.2632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 422.7

PM7_COSMO_Volue_cubic_ang 523.89

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 2.9584985018955607

OPENEYE_Name [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-(1-oxidopyridin-1-ium-3-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

SMILES c1cc(c[n+](c1)[O-])C2=CCC3C2(CCC4C3CC=C5C4(CCC(C5)OS(=O)(=O)O)C)C

Canonical_SMILES ON1CCCC(C1)C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O

InChI 1/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,27,28,29)/f/h27H

InChI_3D 1S/C24H37NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h5,7,16,18-19,21-22,26H,3-4,6,8-15H2,1-2H3,(H,27,28,29)/t16?,18-,19-,21-,22-,23-,24+/m0/s1

AuxInfo 1/1/N:24,23,1,2,7,11,6,10,14,13,16,15,3,12,4,5,9,20,18,8,17,19,22,21,25,26,27,28,29,30,31/E:(27,28,29)/F:24,23,1,2,7,11,6,10,14,13,16,15,3,12,4,5,9,20,18,8,17,19,22,21,25,26,29,27,28,30,31/E:(28,29)/CRV:25.5,31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s5d6;d7;s6;s7;s9;;;s13;s14;s10;s11s17;s13s18;s12s14;s8s15s17;s9s16s19;s21;s22;d3s4;s25;;;;s20;d27d28s29s30;s1;s2;s3;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s29;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7376,-1.0166,0;6.0952,.4919,0;1.7328,-.0038,0;6.0978,1.4918,0;2.6124,-1.5217,0;5.225,-.0108,0;6.964,1.9946,0;3.4866,2.0106,0;6.098,3.499,0;2.6106,1.5037,0;5.2236,3.0024,0;3.4842,-.0115,0;4.3549,.4918,0;4.356,1.5019,0;6.9683,2.9951,0;2.6095,.4935,0;5.2282,1.9969,0;2.6057,-.5064,0;6.0937,2.4977,0;0,2.0104,0;0,3.0104,0;9.4981,1.5245,0;9.8518,3.493,0;10.6592,2.3319,0;8.6907,2.6856,0;9.6749,2.5088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3052,-1.2676,0;6.528,.2414,0;2.3624,-1.9547,0;3.0454,-1.7716,0;4.9036,-.3938,0;5.5464,-.3938,0;7.1351,1.5248,0;7.4566,2.0804,0;3.8093,2.3924,0;3.1657,2.394,0;6.4207,3.881,0;5.7786,3.8837,0;2.4394,1.9735,0;2.1181,1.4171,0;5.0541,3.4728,0;4.7312,2.9153,0;3.8379,-.3649,0;3.922,.7419,0;4.788,1.25,0;7.1403,3.4645,0;3.1057,-.5084,0;2.1057,-.5045,0;2.6038,-1.0064,0;5.8433,2.9305,0;6.3442,2.065,0;6.5265,2.7482,0;10.8286,1.8615,0;

Duplicates ChEBI186211_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186211_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186211_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186211_t0.sdf

Formula	C₂₄H₃₁NO₅S
MW	445.57
InChIKey	AEEMBGRHVQPUBV-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	5.7934
PSA	95.45
MR	124.605
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.89628
PM7_Total_Energy_ev	-5204.35995
PM7_Electronic_Energy_ev	-47126.30407
PM7_Dipole_Debye	3.2632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	422.7
PM7_COSMO_Volue_cubic_ang	523.89
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	2.9584985018955607
OPENEYE_Name	[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-(1-oxidopyridin-1-ium-3-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES	c1cc(c[n+](c1)[O-])C2=CCC3C2(CCC4C3CC=C5C4(CCC(C5)OS(=O)(=O)O)C)C
Canonical_SMILES	ON1CCCC(C1)C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O
InChI	1/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,27,28,29)/f/h27H
InChI_3D	1S/C24H37NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h5,7,16,18-19,21-22,26H,3-4,6,8-15H2,1-2H3,(H,27,28,29)/t16?,18-,19-,21-,22-,23-,24+/m0/s1
AuxInfo	1/1/N:24,23,1,2,7,11,6,10,14,13,16,15,3,12,4,5,9,20,18,8,17,19,22,21,25,26,27,28,29,30,31/E:(27,28,29)/F:24,23,1,2,7,11,6,10,14,13,16,15,3,12,4,5,9,20,18,8,17,19,22,21,25,26,29,27,28,30,31/E:(28,29)/CRV:25.5,31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s5d6;d7;s6;s7;s9;;;s13;s14;s10;s11s17;s13s18;s12s14;s8s15s17;s9s16s19;s21;s22;d3s4;s25;;;;s20;d27d28s29s30;s1;s2;s3;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s29;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7376,-1.0166,0;6.0952,.4919,0;1.7328,-.0038,0;6.0978,1.4918,0;2.6124,-1.5217,0;5.225,-.0108,0;6.964,1.9946,0;3.4866,2.0106,0;6.098,3.499,0;2.6106,1.5037,0;5.2236,3.0024,0;3.4842,-.0115,0;4.3549,.4918,0;4.356,1.5019,0;6.9683,2.9951,0;2.6095,.4935,0;5.2282,1.9969,0;2.6057,-.5064,0;6.0937,2.4977,0;0,2.0104,0;0,3.0104,0;9.4981,1.5245,0;9.8518,3.493,0;10.6592,2.3319,0;8.6907,2.6856,0;9.6749,2.5088,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3052,-1.2676,0;6.528,.2414,0;2.3624,-1.9547,0;3.0454,-1.7716,0;4.9036,-.3938,0;5.5464,-.3938,0;7.1351,1.5248,0;7.4566,2.0804,0;3.8093,2.3924,0;3.1657,2.394,0;6.4207,3.881,0;5.7786,3.8837,0;2.4394,1.9735,0;2.1181,1.4171,0;5.0541,3.4728,0;4.7312,2.9153,0;3.8379,-.3649,0;3.922,.7419,0;4.788,1.25,0;7.1403,3.4645,0;3.1057,-.5084,0;2.1057,-.5045,0;2.6038,-1.0064,0;5.8433,2.9305,0;6.3442,2.065,0;6.5265,2.7482,0;10.8286,1.8615,0;
Duplicates	ChEBI186211_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186211_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186211_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186211_t0.sdf