CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16400 (13023)

Formula C₃₅H₃₉NO₁₁

MW 649.69

InChIKey SFHMWDMKUYVSQJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.38

logP -2.0789

PSA 200.61

MR 169.301

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.61149

PM7_Total_Energy_ev -8257.26934

PM7_Electronic_Energy_ev -82979.97649

PM7_Dipole_Debye 2.47333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 625.98

PM7_COSMO_Volue_cubic_ang 762.37

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.35895742162508

OPENEYE_Name 1-[2,7-bis[2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone

SMILES C(#CC1C(C(C(C(O1)CO)O)O)O)c2ccc-3c(c2)C4(c5c3ccc(c5)C#CC6C(C(C(C(O6)CO)O)O)O)CCN(CC4)C(=O)C

Canonical_SMILES OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C2(CCN(CC2)C(=O)C)c2c3ccc(c2)C#C[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3

InChI_3D 1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1

AuxInfo 1/0/N:33,5,6,1,2,7,8,3,4,18,19,20,21,9,10,34,35,17,11,12,13,14,15,16,22,23,30,31,24,25,28,29,26,27,32,36,46,47,37,40,41,44,45,42,43,38,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(37,38)(40,41)(42,43)(44,45)(46,47)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;d5;d6;;;s1s5d9;s2s6d10;s7;s8s13;s9d13;s10d14;;;;s18;s19;s3;s4;s22;s23;s24;s25;s26;s27;s28;s29;s15s16s18s19;s17;s30;s31;s17s20s21;d17;s22s30;s23s31;s24;s25;s26;s27;s28;s29;s34;s35;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s33;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:-3.5748,1.0198,0;-9.9384,-1.5658,0;-2.5903,1.1954,0;-10.7664,-2.1266,0;-5.2035,1.609,0;-9.1822,-.0076,0;-6.188,1.4335,0;-8.3543,.5533,0;-4.8994,-.0961,0;-8.2108,-1.4416,0;-4.5592,.8443,0;-9.1105,-1.005,0;-6.5282,.4931,0;-7.4546,.1167,0;-5.8839,-.2717,0;-7.3829,-.8808,0;-5.2828,-3.9001,0;-7.0262,-1.91,0;-5.4216,-1.258,0;-6.6498,-2.8364,0;-5.0452,-2.1844,0;-.8675,1.5027,0;-12.2152,-3.1081,0;-.8675,.4975,0;-12.6241,-2.1898,0;;-13.6189,-2.0881,0;.8675,.4975,0;-14.2091,-2.8955,0;.8675,1.5027,0;-13.8002,-3.8138,0;-6.4121,-1.1208,0;-5.8969,-4.6893,0;1.4725,3.1448,0;-13.685,-5.56,0;-5.6593,-2.9737,0;-4.2923,-4.0373,0;0,2.0104,0;-12.8012,-3.9247,0;-1.4629,-1.1481,0;-12.7495,-.4443,0;1.1236,-1.3417,0;-15.1911,-1.3195,0;2.5912,.7997,0;-15.6609,-3.8727,0;1.8182,4.0831,0;-13.6192,-6.5578,0;-5.0334,2.0792,0;-9.632,.2107,0;-6.5101,1.8158,0;-8.3901,1.052,0;-4.5773,-.4785,0;-8.175,-1.9403,0;-7.4497,-2.1758,0;-7.3615,-1.5391,0;-5.44,-.7583,0;-4.9327,-1.1531,0;-6.6314,-3.3361,0;-7.1387,-2.9414,0;-4.6217,-1.9187,0;-4.7099,-2.5554,0;-1.0404,1.9719,0;-11.8665,-3.4664,0;-1.36,.5838,0;-12.1391,-2.0683,0;-.321,-.3833,0;-13.4816,-1.6074,0;1.0376,.0273,0;-14.5557,-2.5351,0;1.3597,1.4149,0;-14.2856,-3.9338,0;-5.5023,-4.9964,0;-6.2916,-4.3823,0;-6.204,-5.0839,0;1.0033,3.3177,0;1.9417,2.9719,0;-13.1861,-5.5271,0;-14.184,-5.5929,0;-1.9551,-1.2359,0;-12.3356,-.1639,0;.9521,-1.8113,0;-15.2255,-.8207,0;2.9122,.4164,0;-16.11,-3.653,0;1.4983,4.4674,0;-13.1707,-6.7788,0;

Duplicates DB16400

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16400.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16400.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16400.sdf

Formula	C₃₅H₃₉NO₁₁
MW	649.69
InChIKey	SFHMWDMKUYVSQJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.38
logP	-2.0789
PSA	200.61
MR	169.301
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.61149
PM7_Total_Energy_ev	-8257.26934
PM7_Electronic_Energy_ev	-82979.97649
PM7_Dipole_Debye	2.47333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	625.98
PM7_COSMO_Volue_cubic_ang	762.37
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.35895742162508
OPENEYE_Name	1-[2,7-bis[2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone
SMILES	C(#CC1C(C(C(C(O1)CO)O)O)O)c2ccc-3c(c2)C4(c5c3ccc(c5)C#CC6C(C(C(C(O6)CO)O)O)O)CCN(CC4)C(=O)C
Canonical_SMILES	OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C2(CCN(CC2)C(=O)C)c2c3ccc(c2)C#C[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3
InChI_3D	1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1
AuxInfo	1/0/N:33,5,6,1,2,7,8,3,4,18,19,20,21,9,10,34,35,17,11,12,13,14,15,16,22,23,30,31,24,25,28,29,26,27,32,36,46,47,37,40,41,44,45,42,43,38,39/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(37,38)(40,41)(42,43)(44,45)(46,47)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;;;d5;d6;;;s1s5d9;s2s6d10;s7;s8s13;s9d13;s10d14;;;;s18;s19;s3;s4;s22;s23;s24;s25;s26;s27;s28;s29;s15s16s18s19;s17;s30;s31;s17s20s21;d17;s22s30;s23s31;s24;s25;s26;s27;s28;s29;s34;s35;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s33;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:-3.5748,1.0198,0;-9.9384,-1.5658,0;-2.5903,1.1954,0;-10.7664,-2.1266,0;-5.2035,1.609,0;-9.1822,-.0076,0;-6.188,1.4335,0;-8.3543,.5533,0;-4.8994,-.0961,0;-8.2108,-1.4416,0;-4.5592,.8443,0;-9.1105,-1.005,0;-6.5282,.4931,0;-7.4546,.1167,0;-5.8839,-.2717,0;-7.3829,-.8808,0;-5.2828,-3.9001,0;-7.0262,-1.91,0;-5.4216,-1.258,0;-6.6498,-2.8364,0;-5.0452,-2.1844,0;-.8675,1.5027,0;-12.2152,-3.1081,0;-.8675,.4975,0;-12.6241,-2.1898,0;;-13.6189,-2.0881,0;.8675,.4975,0;-14.2091,-2.8955,0;.8675,1.5027,0;-13.8002,-3.8138,0;-6.4121,-1.1208,0;-5.8969,-4.6893,0;1.4725,3.1448,0;-13.685,-5.56,0;-5.6593,-2.9737,0;-4.2923,-4.0373,0;0,2.0104,0;-12.8012,-3.9247,0;-1.4629,-1.1481,0;-12.7495,-.4443,0;1.1236,-1.3417,0;-15.1911,-1.3195,0;2.5912,.7997,0;-15.6609,-3.8727,0;1.8182,4.0831,0;-13.6192,-6.5578,0;-5.0334,2.0792,0;-9.632,.2107,0;-6.5101,1.8158,0;-8.3901,1.052,0;-4.5773,-.4785,0;-8.175,-1.9403,0;-7.4497,-2.1758,0;-7.3615,-1.5391,0;-5.44,-.7583,0;-4.9327,-1.1531,0;-6.6314,-3.3361,0;-7.1387,-2.9414,0;-4.6217,-1.9187,0;-4.7099,-2.5554,0;-1.0404,1.9719,0;-11.8665,-3.4664,0;-1.36,.5838,0;-12.1391,-2.0683,0;-.321,-.3833,0;-13.4816,-1.6074,0;1.0376,.0273,0;-14.5557,-2.5351,0;1.3597,1.4149,0;-14.2856,-3.9338,0;-5.5023,-4.9964,0;-6.2916,-4.3823,0;-6.204,-5.0839,0;1.0033,3.3177,0;1.9417,2.9719,0;-13.1861,-5.5271,0;-14.184,-5.5929,0;-1.9551,-1.2359,0;-12.3356,-.1639,0;.9521,-1.8113,0;-15.2255,-.8207,0;2.9122,.4164,0;-16.11,-3.653,0;1.4983,4.4674,0;-13.1707,-6.7788,0;
Duplicates	DB16400
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16400.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16400.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16400.sdf