CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04870 (5221)

Formula C₃₆H₅₄O₃

MW 534.82

InChIKey IMIPDPVHGGHVNH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 17

Unbranched_Chain 17

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 10.24

logP 10.0547

PSA 43.37

MR 165.979

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.09102

PM7_Total_Energy_ev -6038.86928

PM7_Electronic_Energy_ev -70546.3116

PM7_Dipole_Debye 3.89671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev 0.08

PM7_COSMO_Area_square_ang 526.18

PM7_COSMO_Volue_cubic_ang 755.27

PM7_Electron_Affinity_ev -0.08

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -4.5605

PM7_Electronigativity_ev 4.5605

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 2.240939580864131

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S})-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] (~{Z})-octadec-9-enoate

SMILES c1cc(cc2c1C3CCC4(C(=O)CCC4C3CC2)C)OC(=O)CCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C

InChI 1/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3

InChI_3D 1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1

AuxInfo 1/0/N:22,21,26,30,34,36,32,28,24,9,8,23,27,31,35,33,29,25,11,2,13,1,14,12,15,16,3,5,6,4,17,18,19,7,10,20,37,38,39/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;w8;;s5;s7;s11;s12;;s15;s4s15;s13s17;s14s18;s7s16s19;s20;;s8;s9;s10;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32s34;d7;d10;s6s10;s1;s2;s3;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;5.2187,3.0279,0;-7.7862,-5.5114,0;-7.7847,-6.5114,0;-.8638,-1.5013,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;-14.707,-10.5215,0;-6.9209,-5.0101,0;-8.65,-7.0127,0;-1.7291,-2.0025,0;-13.8418,-10.0203,0;-6.0556,-4.5089,0;-9.5153,-7.5139,0;-2.5944,-2.5038,0;-12.9765,-9.519,0;-5.1903,-4.0076,0;-10.3806,-8.0152,0;-3.4597,-3.0051,0;-12.1112,-9.0177,0;-4.325,-3.5063,0;-11.2459,-8.5165,0;5.2185,4.0279,0;.0029,-2,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;-8.2195,-5.262,0;-7.3513,-6.7608,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;-14.9577,-10.0889,0;-14.4564,-10.9542,0;-15.1397,-10.7722,0;-6.6702,-5.4428,0;-7.1715,-4.5775,0;-8.9006,-6.58,0;-8.3994,-7.4453,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-13.5911,-10.4529,0;-14.0924,-9.5876,0;-5.805,-4.9415,0;-6.3062,-4.0762,0;-9.7659,-7.0813,0;-9.2647,-7.9466,0;-2.845,-2.0712,0;-2.3438,-2.9364,0;-12.7258,-9.9517,0;-13.2271,-9.0864,0;-4.9397,-4.4402,0;-5.4409,-3.575,0;-10.6312,-7.5826,0;-10.13,-8.4479,0;-3.7103,-2.5724,0;-3.2091,-3.4377,0;-11.8605,-9.4504,0;-12.3618,-8.5851,0;-4.0744,-3.939,0;-4.5756,-3.0737,0;-11.4965,-8.0838,0;-10.9952,-8.9491,0;

Duplicates DB04870

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04870.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04870.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04870.sdf

Formula	C₃₆H₅₄O₃
MW	534.82
InChIKey	IMIPDPVHGGHVNH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	17
Unbranched_Chain	17
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	10.24
logP	10.0547
PSA	43.37
MR	165.979
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.09102
PM7_Total_Energy_ev	-6038.86928
PM7_Electronic_Energy_ev	-70546.3116
PM7_Dipole_Debye	3.89671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	0.08
PM7_COSMO_Area_square_ang	526.18
PM7_COSMO_Volue_cubic_ang	755.27
PM7_Electron_Affinity_ev	-0.08
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-4.5605
PM7_Electronigativity_ev	4.5605
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	2.240939580864131
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S})-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] (~{Z})-octadec-9-enoate
SMILES	c1cc(cc2c1C3CCC4(C(=O)CCC4C3CC2)C)OC(=O)CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI	1/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3
InChI_3D	1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1
AuxInfo	1/0/N:22,21,26,30,34,36,32,28,24,9,8,23,27,31,35,33,29,25,11,2,13,1,14,12,15,16,3,5,6,4,17,18,19,7,10,20,37,38,39/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;w8;;s5;s7;s11;s12;;s15;s4s15;s13s17;s14s18;s7s16s19;s20;;s8;s9;s10;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32s34;d7;d10;s6s10;s1;s2;s3;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;5.2187,3.0279,0;-7.7862,-5.5114,0;-7.7847,-6.5114,0;-.8638,-1.5013,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;-14.707,-10.5215,0;-6.9209,-5.0101,0;-8.65,-7.0127,0;-1.7291,-2.0025,0;-13.8418,-10.0203,0;-6.0556,-4.5089,0;-9.5153,-7.5139,0;-2.5944,-2.5038,0;-12.9765,-9.519,0;-5.1903,-4.0076,0;-10.3806,-8.0152,0;-3.4597,-3.0051,0;-12.1112,-9.0177,0;-4.325,-3.5063,0;-11.2459,-8.5165,0;5.2185,4.0279,0;.0029,-2,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;-8.2195,-5.262,0;-7.3513,-6.7608,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;-14.9577,-10.0889,0;-14.4564,-10.9542,0;-15.1397,-10.7722,0;-6.6702,-5.4428,0;-7.1715,-4.5775,0;-8.9006,-6.58,0;-8.3994,-7.4453,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;-13.5911,-10.4529,0;-14.0924,-9.5876,0;-5.805,-4.9415,0;-6.3062,-4.0762,0;-9.7659,-7.0813,0;-9.2647,-7.9466,0;-2.845,-2.0712,0;-2.3438,-2.9364,0;-12.7258,-9.9517,0;-13.2271,-9.0864,0;-4.9397,-4.4402,0;-5.4409,-3.575,0;-10.6312,-7.5826,0;-10.13,-8.4479,0;-3.7103,-2.5724,0;-3.2091,-3.4377,0;-11.8605,-9.4504,0;-12.3618,-8.5851,0;-4.0744,-3.939,0;-4.5756,-3.0737,0;-11.4965,-8.0838,0;-10.9952,-8.9491,0;
Duplicates	DB04870
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04870.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04870.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04870.sdf