CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9548_p7 (4357)

Formula C₃₀H₄₄N₂O₂S

MW 496.75

InChIKey WBMOHCBEBDKSBI-HGDCAZNZNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 79

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 85

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.49

logP 7.6099

PSA 60.46

MR 153.72

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.72246

PM7_Total_Energy_ev -5404.2045

PM7_Electronic_Energy_ev -59429.02068

PM7_Dipole_Debye 2.80015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.079

PM7_LUMO_Energy_ev -5.548

PM7_COSMO_Area_square_ang 485

PM7_COSMO_Volue_cubic_ang 637.86

PM7_Electron_Affinity_ev 5.548

PM7_Ionization_Energy_ev 14.079

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -9.8135

PM7_Electronigativity_ev 9.8135

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 11.288803452115813

OPENEYE_Name bis(3-furyl)-dimethyl-dispiro[BLAH]

SMILES c1cocc1C2CCC(C3[NH+]2CC4(CC3)CC5(CCC6C(CCC([NH+]6C5)c7ccoc7)C)SC4)C

Canonical_SMILES C[C@@H]1CC[C@H]([N@H+]2[C@H]1CC[C@]1(C2)CS[C@]2(C1)CC[C@@H]1[N@@H+](C2)[C@@H](CC[C@H]1C)c1cocc1)c1cocc1

InChI 1/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/p+2/fC30H44N2O2S/h31-32H/q+2

InChI_3D 1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/p+2/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1

AuxInfo 1/1/N:29,30,11,12,9,10,13,14,1,2,15,16,3,4,5,6,17,18,19,20,23,24,7,8,25,26,21,22,27,28,31,32,33,34,35/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;;;s9;s10;;;s13;s14;;;;;s7s9;s8s10;s11;s12;s13s23;s14s24;s15s17s18s20;s16s17s19;s23;s24;s18s21s25;s19s22s26;s3s5;s4s6;s20s28;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s32;/rC:;-2.4729,-8.597,0;-.3065,.9518,0;-2.1637,-9.548,0;1.3133,.9518,0;-.851,-8.599,0;1.0015,0,0;-1.6613,-8.0103,0;2.2838,-.0912,0;-2.6442,-6.4328,0;3.2538,-.3343,0;-3.286,-5.666,0;3.1073,-2.976,0;-1.6147,-3.615,0;2.4117,-3.6945,0;-.6297,-3.4425,0;.4516,-3.311,0;1.1673,-2.4898,0;-.331,-5.1486,0;1.6142,-4.4364,0;1.5883,-.8097,0;-1.6591,-6.2603,0;3.5283,-1.2959,0;-2.9429,-4.7267,0;2.8328,-2.0144,0;-1.9579,-4.5542,0;1.4417,-3.4514,0;.0122,-4.2093,0;5.1021,-.5307,0;-2.9408,-2.9767,0;1.8628,-1.7713,0;-1.316,-5.321,0;.5008,1.5426,0;-1.1633,-9.5538,0;.7307,-4.9048,0;-.2944,-.4041,0;-2.9483,-8.442,0;-.7821,1.1061,0;-2.4587,-9.9516,0;1.789,1.1056,0;-.3753,-8.445,0;2.4878,.3653,0;1.8697,.1889,0;-3.0775,-6.6823,0;-2.4737,-6.9028,0;3.7512,-.2827,0;3.2893,.1644,0;-3.7187,-5.4154,0;-3.6079,-6.0486,0;3.4007,-3.3809,0;3.5569,-2.7574,0;-1.6141,-3.115,0;-2.107,-3.5275,0;2.2078,-4.151,0;2.8259,-3.9746,0;-.1964,-3.193,0;-.8001,-2.9724,0;.5732,-2.826,0;-.018,-3.1395,0;.8739,-2.085,0;.7176,-2.7085,0;-.3316,-5.6486,0;.1613,-5.236,0;1.8009,-4.9002,0;2.095,-4.2992,0;1.1386,-1.0284,0;-1.1668,-6.3477,0;3.8217,-1.7008,0;-3.4352,-4.6393,0;2.6956,-1.5336,0;-2.1294,-5.0239,0;5.3208,-.9803,0;4.8835,-.081,0;5.5518,-.312,0;-2.4408,-2.9773,0;-3.4408,-2.9761,0;-2.9402,-2.4767,0;2,-2.2521,0;-1.1444,-4.8514,0;

Duplicates ChEBI9548_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p7.sdf

Formula	C₃₀H₄₄N₂O₂S
MW	496.75
InChIKey	WBMOHCBEBDKSBI-HGDCAZNZNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	79
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	85
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.49
logP	7.6099
PSA	60.46
MR	153.72
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.72246
PM7_Total_Energy_ev	-5404.2045
PM7_Electronic_Energy_ev	-59429.02068
PM7_Dipole_Debye	2.80015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.079
PM7_LUMO_Energy_ev	-5.548
PM7_COSMO_Area_square_ang	485
PM7_COSMO_Volue_cubic_ang	637.86
PM7_Electron_Affinity_ev	5.548
PM7_Ionization_Energy_ev	14.079
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-9.8135
PM7_Electronigativity_ev	9.8135
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	11.288803452115813
OPENEYE_Name	bis(3-furyl)-dimethyl-dispiro[BLAH]
SMILES	c1cocc1C2CCC(C3[NH+]2CC4(CC3)CC5(CCC6C(CCC([NH+]6C5)c7ccoc7)C)SC4)C
Canonical_SMILES	C[C@@H]1CC[C@H]([N@H+]2[C@H]1CC[C@]1(C2)CS[C@]2(C1)CC[C@@H]1[N@@H+](C2)[C@@H](CC[C@H]1C)c1cocc1)c1cocc1
InChI	1/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/p+2/fC30H44N2O2S/h31-32H/q+2
InChI_3D	1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/p+2/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1
AuxInfo	1/1/N:29,30,11,12,9,10,13,14,1,2,15,16,3,4,5,6,17,18,19,20,23,24,7,8,25,26,21,22,27,28,31,32,33,34,35/F:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;;;s9;s10;;;s13;s14;;;;;s7s9;s8s10;s11;s12;s13s23;s14s24;s15s17s18s20;s16s17s19;s23;s24;s18s21s25;s19s22s26;s3s5;s4s6;s20s28;s1;s2;s3;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s32;/rC:;-2.4729,-8.597,0;-.3065,.9518,0;-2.1637,-9.548,0;1.3133,.9518,0;-.851,-8.599,0;1.0015,0,0;-1.6613,-8.0103,0;2.2838,-.0912,0;-2.6442,-6.4328,0;3.2538,-.3343,0;-3.286,-5.666,0;3.1073,-2.976,0;-1.6147,-3.615,0;2.4117,-3.6945,0;-.6297,-3.4425,0;.4516,-3.311,0;1.1673,-2.4898,0;-.331,-5.1486,0;1.6142,-4.4364,0;1.5883,-.8097,0;-1.6591,-6.2603,0;3.5283,-1.2959,0;-2.9429,-4.7267,0;2.8328,-2.0144,0;-1.9579,-4.5542,0;1.4417,-3.4514,0;.0122,-4.2093,0;5.1021,-.5307,0;-2.9408,-2.9767,0;1.8628,-1.7713,0;-1.316,-5.321,0;.5008,1.5426,0;-1.1633,-9.5538,0;.7307,-4.9048,0;-.2944,-.4041,0;-2.9483,-8.442,0;-.7821,1.1061,0;-2.4587,-9.9516,0;1.789,1.1056,0;-.3753,-8.445,0;2.4878,.3653,0;1.8697,.1889,0;-3.0775,-6.6823,0;-2.4737,-6.9028,0;3.7512,-.2827,0;3.2893,.1644,0;-3.7187,-5.4154,0;-3.6079,-6.0486,0;3.4007,-3.3809,0;3.5569,-2.7574,0;-1.6141,-3.115,0;-2.107,-3.5275,0;2.2078,-4.151,0;2.8259,-3.9746,0;-.1964,-3.193,0;-.8001,-2.9724,0;.5732,-2.826,0;-.018,-3.1395,0;.8739,-2.085,0;.7176,-2.7085,0;-.3316,-5.6486,0;.1613,-5.236,0;1.8009,-4.9002,0;2.095,-4.2992,0;1.1386,-1.0284,0;-1.1668,-6.3477,0;3.8217,-1.7008,0;-3.4352,-4.6393,0;2.6956,-1.5336,0;-2.1294,-5.0239,0;5.3208,-.9803,0;4.8835,-.081,0;5.5518,-.312,0;-2.4408,-2.9773,0;-3.4408,-2.9761,0;-2.9402,-2.4767,0;2,-2.2521,0;-1.1444,-4.8514,0;
Duplicates	ChEBI9548_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p7.sdf