CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9548_p0 (4356)

Formula C₃₀H₄₂N₂O₂S

MW 494.73

InChIKey WBMOHCBEBDKSBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 83

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.49

logP 7.1815

PSA 58.06

MR 151.795

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.62817

PM7_Total_Energy_ev -5390.45356

PM7_Electronic_Energy_ev -58634.92443

PM7_Dipole_Debye 0.47138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.299

PM7_LUMO_Energy_ev 0.245

PM7_COSMO_Area_square_ang 470.64

PM7_COSMO_Volue_cubic_ang 627.26

PM7_Electron_Affinity_ev -0.245

PM7_Ionization_Energy_ev 8.299

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.027

PM7_Electronigativity_ev 4.027

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 1.898025397940075

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

SMILES c1cocc1C2CCC(C3N2CC4(CC3)CC5(CCC6C(CCC(N6C5)c7ccoc7)C)SC4)C

Canonical_SMILES C[C@@H]1CC[C@H](N2[C@H]1CC[C@]1(C2)CS[C@]2(C1)CC[C@@H]1N(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

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/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1

AuxInfo 1/0/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/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-2.0328,-9.2043,0;-.3065,.9518,0;-1.7236,-10.1553,0;1.3133,.9518,0;-.4109,-9.2063,0;1.0015,0,0;-1.2211,-8.6176,0;2.7239,-.6985,0;-2.2041,-7.0401,0;3.6939,-.9416,0;-2.8459,-6.2733,0;3.5474,-3.5833,0;-1.1746,-4.2222,0;2.8518,-4.3018,0;-.1896,-4.0498,0;.8917,-3.9183,0;1.6074,-3.0971,0;.1091,-5.7559,0;2.0543,-5.0437,0;2.0284,-1.417,0;-1.219,-6.8676,0;3.9684,-1.9032,0;-2.5028,-5.334,0;3.2729,-2.6217,0;-1.5177,-5.1615,0;1.8818,-4.0587,0;.4523,-4.8166,0;5.5422,-1.138,0;-2.5007,-3.584,0;2.3029,-2.3786,0;-.8759,-5.9283,0;.5008,1.5426,0;-.7232,-10.1611,0;1.1708,-5.5121,0;-.2944,-.4041,0;-2.5082,-9.0493,0;-.7821,1.1061,0;-2.0186,-10.5589,0;1.789,1.1056,0;.0648,-9.0523,0;2.9279,-.242,0;2.3098,-.4184,0;-2.6374,-7.2896,0;-2.0336,-7.5101,0;4.1913,-.8899,0;3.7294,-.4429,0;-3.2786,-6.0227,0;-3.1678,-6.6559,0;3.8408,-3.9882,0;3.997,-3.3647,0;-1.174,-3.7222,0;-1.6669,-4.1348,0;2.6479,-4.7583,0;3.266,-4.5819,0;.2437,-3.8003,0;-.36,-3.5797,0;1.0133,-3.4333,0;.4221,-3.7468,0;1.314,-2.6923,0;1.1577,-3.3158,0;.1085,-6.2559,0;.6014,-5.8433,0;2.241,-5.5075,0;2.5351,-4.9065,0;1.5788,-1.6357,0;-.7267,-6.955,0;4.2618,-2.3081,0;-2.9951,-5.2466,0;3.1357,-2.1409,0;-1.6893,-5.6312,0;5.7609,-1.5876,0;5.3236,-.6883,0;5.9919,-.9193,0;-2.0007,-3.5846,0;-3.0007,-3.5834,0;-2.5,-3.084,0;

Duplicates ChEBI9548_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p0.sdf

Formula	C₃₀H₄₂N₂O₂S
MW	494.73
InChIKey	WBMOHCBEBDKSBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	83
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.49
logP	7.1815
PSA	58.06
MR	151.795
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.62817
PM7_Total_Energy_ev	-5390.45356
PM7_Electronic_Energy_ev	-58634.92443
PM7_Dipole_Debye	0.47138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.299
PM7_LUMO_Energy_ev	0.245
PM7_COSMO_Area_square_ang	470.64
PM7_COSMO_Volue_cubic_ang	627.26
PM7_Electron_Affinity_ev	-0.245
PM7_Ionization_Energy_ev	8.299
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.027
PM7_Electronigativity_ev	4.027
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	1.898025397940075
OPENEYE_Name	bis(3-furyl)-dimethyl-dispiro[BLAH]
SMILES	c1cocc1C2CCC(C3N2CC4(CC3)CC5(CCC6C(CCC(N6C5)c7ccoc7)C)SC4)C
Canonical_SMILES	C[C@@H]1CC[C@H](N2[C@H]1CC[C@]1(C2)CS[C@]2(C1)CC[C@@H]1N(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
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/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1
AuxInfo	1/0/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/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-2.0328,-9.2043,0;-.3065,.9518,0;-1.7236,-10.1553,0;1.3133,.9518,0;-.4109,-9.2063,0;1.0015,0,0;-1.2211,-8.6176,0;2.7239,-.6985,0;-2.2041,-7.0401,0;3.6939,-.9416,0;-2.8459,-6.2733,0;3.5474,-3.5833,0;-1.1746,-4.2222,0;2.8518,-4.3018,0;-.1896,-4.0498,0;.8917,-3.9183,0;1.6074,-3.0971,0;.1091,-5.7559,0;2.0543,-5.0437,0;2.0284,-1.417,0;-1.219,-6.8676,0;3.9684,-1.9032,0;-2.5028,-5.334,0;3.2729,-2.6217,0;-1.5177,-5.1615,0;1.8818,-4.0587,0;.4523,-4.8166,0;5.5422,-1.138,0;-2.5007,-3.584,0;2.3029,-2.3786,0;-.8759,-5.9283,0;.5008,1.5426,0;-.7232,-10.1611,0;1.1708,-5.5121,0;-.2944,-.4041,0;-2.5082,-9.0493,0;-.7821,1.1061,0;-2.0186,-10.5589,0;1.789,1.1056,0;.0648,-9.0523,0;2.9279,-.242,0;2.3098,-.4184,0;-2.6374,-7.2896,0;-2.0336,-7.5101,0;4.1913,-.8899,0;3.7294,-.4429,0;-3.2786,-6.0227,0;-3.1678,-6.6559,0;3.8408,-3.9882,0;3.997,-3.3647,0;-1.174,-3.7222,0;-1.6669,-4.1348,0;2.6479,-4.7583,0;3.266,-4.5819,0;.2437,-3.8003,0;-.36,-3.5797,0;1.0133,-3.4333,0;.4221,-3.7468,0;1.314,-2.6923,0;1.1577,-3.3158,0;.1085,-6.2559,0;.6014,-5.8433,0;2.241,-5.5075,0;2.5351,-4.9065,0;1.5788,-1.6357,0;-.7267,-6.955,0;4.2618,-2.3081,0;-2.9951,-5.2466,0;3.1357,-2.1409,0;-1.6893,-5.6312,0;5.7609,-1.5876,0;5.3236,-.6883,0;5.9919,-.9193,0;-2.0007,-3.5846,0;-3.0007,-3.5834,0;-2.5,-3.084,0;
Duplicates	ChEBI9548_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9548_p0.sdf