CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03451 (3733)

Formula C₂₉H₄₈O₄

MW 460.7

InChIKey KLZOTDOJMRMLDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 5.8638

PSA 69.92

MR 138.101

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.43854

PM7_Total_Energy_ev -5392.01934

PM7_Electronic_Energy_ev -54291.06607

PM7_Dipole_Debye 3.11512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev 0.171

PM7_COSMO_Area_square_ang 497.62

PM7_COSMO_Volue_cubic_ang 637.92

PM7_Electron_Affinity_ev -0.171

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 8.57

PM7_Global_Hardness_ev 4.285

PM7_Global_Softness_ev 0.23337222870478413

PM7_Chemical_Potential_ev -4.114

PM7_Electronigativity_ev 4.114

PM7_Back_Donation_Energy_ev -1.07125

PM7_Electrophilicity_ev 1.9749120186697784

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-[(1~{R})-1-(4-ethyl-4-hydroxy-hexoxy)ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)OCCCC(CC)(CC)O)C)CC(CC1O)O

Canonical_SMILES CCC(CCCO[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O

InChI 1/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3

InChI_3D 1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1

AuxInfo 1/0/N:20,21,4,22,19,23,24,9,25,8,6,5,11,10,12,26,27,7,13,1,28,3,2,17,16,15,14,18,29,31,30,32,33/E:(1,2)(6,7)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;s20;s21;;s25;s25;s16s22;s23s24s26;s14;s17;s29;s27s28;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;5.7368,6.776,0;3.0963,7.7899,0;1.5755,3.8291,0;4.8232,6.3694,0;3.5029,6.8763,0;4.7229,4.1355,0;4.3162,5.0491,0;3.8093,3.7289,0;1.9822,2.9156,0;3.9096,5.9627,0;3.203,-6.1435,0;-.8656,-4.2011,0;2.996,5.556,0;2.8957,3.3222,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;5.9401,6.3192,0;5.5334,7.2328,0;6.1935,6.9793,0;3.5531,7.9932,0;2.6395,7.5865,0;2.893,8.2467,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;4.6198,6.8261,0;5.0265,5.9126,0;3.0461,6.673,0;3.9597,7.0796,0;4.9262,3.6787,0;5.1797,4.3389,0;4.773,5.2524,0;3.8595,4.8458,0;3.606,4.1857,0;4.0126,3.2721,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;2.5915,5.85,0;

Duplicates DB03451

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03451.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03451.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03451.sdf

Formula	C₂₉H₄₈O₄
MW	460.7
InChIKey	KLZOTDOJMRMLDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	5.8638
PSA	69.92
MR	138.101
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.43854
PM7_Total_Energy_ev	-5392.01934
PM7_Electronic_Energy_ev	-54291.06607
PM7_Dipole_Debye	3.11512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	0.171
PM7_COSMO_Area_square_ang	497.62
PM7_COSMO_Volue_cubic_ang	637.92
PM7_Electron_Affinity_ev	-0.171
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	8.57
PM7_Global_Hardness_ev	4.285
PM7_Global_Softness_ev	0.23337222870478413
PM7_Chemical_Potential_ev	-4.114
PM7_Electronigativity_ev	4.114
PM7_Back_Donation_Energy_ev	-1.07125
PM7_Electrophilicity_ev	1.9749120186697784
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1-[(1~{R})-1-(4-ethyl-4-hydroxy-hexoxy)ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)OCCCC(CC)(CC)O)C)CC(CC1O)O
Canonical_SMILES	CCC(CCCO[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O
InChI	1/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3
InChI_3D	1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
AuxInfo	1/0/N:20,21,4,22,19,23,24,9,25,8,6,5,11,10,12,26,27,7,13,1,28,3,2,17,16,15,14,18,29,31,30,32,33/E:(1,2)(6,7)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;s20;s21;;s25;s25;s16s22;s23s24s26;s14;s17;s29;s27s28;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;s32;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;5.7368,6.776,0;3.0963,7.7899,0;1.5755,3.8291,0;4.8232,6.3694,0;3.5029,6.8763,0;4.7229,4.1355,0;4.3162,5.0491,0;3.8093,3.7289,0;1.9822,2.9156,0;3.9096,5.9627,0;3.203,-6.1435,0;-.8656,-4.2011,0;2.996,5.556,0;2.8957,3.3222,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;5.9401,6.3192,0;5.5334,7.2328,0;6.1935,6.9793,0;3.5531,7.9932,0;2.6395,7.5865,0;2.893,8.2467,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;4.6198,6.8261,0;5.0265,5.9126,0;3.0461,6.673,0;3.9597,7.0796,0;4.9262,3.6787,0;5.1797,4.3389,0;4.773,5.2524,0;3.8595,4.8458,0;3.606,4.1857,0;4.0126,3.2721,0;1.5254,2.7122,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;2.5915,5.85,0;
Duplicates	DB03451
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03451.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03451.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03451.sdf