CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12434 (10197)

Formula C₃₂H₅₀O₁₃

MW 642.74

InChIKey OMHUCGDTACNQEX-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 13

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.75

logP -0.1966

PSA 215.83

MR 156.282

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -575.43232

PM7_Total_Energy_ev -8444.89152

PM7_Electronic_Energy_ev -98442.23165

PM7_Dipole_Debye 3.18024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.764

PM7_LUMO_Energy_ev 0.664

PM7_COSMO_Area_square_ang 538.89

PM7_COSMO_Volue_cubic_ang 761.01

PM7_Electron_Affinity_ev -0.664

PM7_Ionization_Energy_ev 9.764

PM7_Energy_Gap_ev 10.428

PM7_Global_Hardness_ev 5.214

PM7_Global_Softness_ev 0.19179133103183735

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.3035

PM7_Electrophilicity_ev 1.9852800153433066

OPENEYE_Name (1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-13-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

SMILES C1(=C)CC23CCC4C(CCCC4(C2CCC1(C3)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)(C(=O)O)C

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/f/h40H

InChI_3D 1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1

AuxInfo 1/1/N:2,30,29,5,7,6,11,9,10,8,4,31,32,12,1,21,22,13,14,17,18,15,16,19,20,23,24,3,28,26,27,25,42,43,39,40,37,38,41,33,36,34,35,44,45/E:(40,41)/F:2,30,29,5,7,6,11,9,10,8,4,31,32,12,1,21,22,13,14,17,18,15,16,19,20,23,24,3,28,26,27,25,42,43,39,40,37,38,41,36,33,34,35,44,45/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s6;s5;s7;s5;;s7;s6;;;s15;s16;s15;s16;s17;s18;s19;s20;s1s8s12;s3s9s13;s4s10s12s14;s11s13s14;s26;s28;s21;s22;d3;s21s23;s22s24;s3;s15;s16;s17;s18;s19;s31;s32;s20s23;s24s25;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;s40;s41;s42;s43;/rC:5.3239,1.9516,0;5.4155,2.9474,0;7.9545,-3.8348,0;6.0983,1.3101,0;5.1695,-3.1104,0;4.1426,-.2548,0;7.1166,-.7731,0;3.795,.688,0;6.1731,-3.2839,0;6.7671,.1749,0;4.8153,-2.1532,0;4.767,.4031,0;6.4729,-1.5494,0;5.1277,-.4272,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;4.4403,1.4592,0;6.8226,-2.5001,0;5.7765,.3482,0;5.4693,-1.376,0;8.3344,-1.6186,0;5.8123,-2.3153,0;-1.4725,3.1448,0;4.1594,6.7218,0;8.9384,-3.656,0;0,2.0104,0;3.5622,4.0728,0;7.6174,-4.7763,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;-1.8182,4.0831,0;4.5023,7.6611,0;1.2132,2.441,0;3.8029,2.2296,0;5.8696,3.1567,0;5.0072,3.236,0;6.5495,1.0945,0;6.3677,1.7314,0;4.6775,-3.1995,0;5.1715,-3.6103,0;3.6504,-.3432,0;4.1437,-.7548,0;7.44,-1.1544,0;7.5484,-.5211,0;3.4727,1.0703,0;3.3628,.4366,0;6.0041,-3.7545,0;6.6074,-3.5316,0;7.2592,.2633,0;6.766,.6749,0;4.4936,-1.7704,0;4.3831,-2.4045,0;4.2753,.3126,0;4.7989,-.0959,0;6.2997,-1.0804,0;5.62,-.5145,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;4.0517,4.9916,0;1.3597,1.4149,0;2.364,3.1965,0;8.0825,-1.1867,0;8.5862,-2.0505,0;8.7663,-1.3667,0;6.2819,-2.1439,0;5.3426,-2.4868,0;5.9837,-2.785,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.6897,6.8933,0;4.6291,6.5503,0;7.9408,-5.1576,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.0239,1.1399,0;-2.311,4.168,0;4.1813,8.0445,0;

Duplicates DB12434

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12434.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12434.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12434.sdf

Formula	C₃₂H₅₀O₁₃
MW	642.74
InChIKey	OMHUCGDTACNQEX-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	13
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.75
logP	-0.1966
PSA	215.83
MR	156.282
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-575.43232
PM7_Total_Energy_ev	-8444.89152
PM7_Electronic_Energy_ev	-98442.23165
PM7_Dipole_Debye	3.18024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.764
PM7_LUMO_Energy_ev	0.664
PM7_COSMO_Area_square_ang	538.89
PM7_COSMO_Volue_cubic_ang	761.01
PM7_Electron_Affinity_ev	-0.664
PM7_Ionization_Energy_ev	9.764
PM7_Energy_Gap_ev	10.428
PM7_Global_Hardness_ev	5.214
PM7_Global_Softness_ev	0.19179133103183735
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.3035
PM7_Electrophilicity_ev	1.9852800153433066
OPENEYE_Name	(1~{R},4~{S},5~{R},9~{S},10~{R},13~{S})-13-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
SMILES	C1(=C)CC23CCC4C(CCCC4(C2CCC1(C3)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)(C(=O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@]23CC[C@@H]4[C@@](C2)(CC3=C)CC[C@H]2[C@@]4(C)CCC[C@@]2(C)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/f/h40H
InChI_3D	1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
AuxInfo	1/1/N:2,30,29,5,7,6,11,9,10,8,4,31,32,12,1,21,22,13,14,17,18,15,16,19,20,23,24,3,28,26,27,25,42,43,39,40,37,38,41,33,36,34,35,44,45/E:(40,41)/F:2,30,29,5,7,6,11,9,10,8,4,31,32,12,1,21,22,13,14,17,18,15,16,19,20,23,24,3,28,26,27,25,42,43,39,40,37,38,41,36,33,34,35,44,45/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s6;s5;s7;s5;;s7;s6;;;s15;s16;s15;s16;s17;s18;s19;s20;s1s8s12;s3s9s13;s4s10s12s14;s11s13s14;s26;s28;s21;s22;d3;s21s23;s22s24;s3;s15;s16;s17;s18;s19;s31;s32;s20s23;s24s25;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s36;s37;s38;s39;s40;s41;s42;s43;/rC:5.3239,1.9516,0;5.4155,2.9474,0;7.9545,-3.8348,0;6.0983,1.3101,0;5.1695,-3.1104,0;4.1426,-.2548,0;7.1166,-.7731,0;3.795,.688,0;6.1731,-3.2839,0;6.7671,.1749,0;4.8153,-2.1532,0;4.767,.4031,0;6.4729,-1.5494,0;5.1277,-.4272,0;;1.8241,5.0831,0;-.8675,.4975,0;2.6902,5.5831,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;3.5592,5.0779,0;.8675,1.5027,0;2.6872,3.578,0;4.4403,1.4592,0;6.8226,-2.5001,0;5.7765,.3482,0;5.4693,-1.376,0;8.3344,-1.6186,0;5.8123,-2.3153,0;-1.4725,3.1448,0;4.1594,6.7218,0;8.9384,-3.656,0;0,2.0104,0;3.5622,4.0728,0;7.6174,-4.7763,0;1.1236,-1.3417,0;.0995,4.786,0;-1.4629,-1.1481,0;1.5667,6.9248,0;1.8525,.6702,0;-1.8182,4.0831,0;4.5023,7.6611,0;1.2132,2.441,0;3.8029,2.2296,0;5.8696,3.1567,0;5.0072,3.236,0;6.5495,1.0945,0;6.3677,1.7314,0;4.6775,-3.1995,0;5.1715,-3.6103,0;3.6504,-.3432,0;4.1437,-.7548,0;7.44,-1.1544,0;7.5484,-.5211,0;3.4727,1.0703,0;3.3628,.4366,0;6.0041,-3.7545,0;6.6074,-3.5316,0;7.2592,.2633,0;6.766,.6749,0;4.4936,-1.7704,0;4.3831,-2.4045,0;4.2753,.3126,0;4.7989,-.0959,0;6.2997,-1.0804,0;5.62,-.5145,0;-.321,-.3833,0;1.654,5.5533,0;-1.36,.5838,0;3.0123,5.9655,0;1.0376,.0273,0;1.3262,4.1724,0;-1.3597,1.4149,0;4.0517,4.9916,0;1.3597,1.4149,0;2.364,3.1965,0;8.0825,-1.1867,0;8.5862,-2.0505,0;8.7663,-1.3667,0;6.2819,-2.1439,0;5.3426,-2.4868,0;5.9837,-2.785,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.6897,6.8933,0;4.6291,6.5503,0;7.9408,-5.1576,0;.9521,-1.8113,0;-.2204,5.1703,0;-1.9551,-1.2359,0;1.7382,7.3945,0;2.0239,1.1399,0;-2.311,4.168,0;4.1813,8.0445,0;
Duplicates	DB12434
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12434.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12434.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12434.sdf