CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13955 (11727)

Formula C₃₂H₄₈O₄

MW 496.73

InChIKey OVAHZPTYWMWNKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 9.2

logP 8.3007

PSA 52.6

MR 148.31

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.61312

PM7_Total_Energy_ev -5762.38888

PM7_Electronic_Energy_ev -55718.6376

PM7_Dipole_Debye 1.50447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.121

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 570.36

PM7_COSMO_Volue_cubic_ang 658.07

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 9.121

PM7_Energy_Gap_ev 9.318

PM7_Global_Hardness_ev 4.659

PM7_Global_Softness_ev 0.214638334406525

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -1.16475

PM7_Electrophilicity_ev 2.136664949559991

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S},17~{S})-17-heptanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] heptanoate

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC(=O)CCCCCC)C)OC(=O)CCCCCC

Canonical_SMILES CCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CCCCCC)C

InChI 1/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3

InChI_3D 1S/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3/t26-,27-,28+,29+,32+/m1/s1

AuxInfo 1/0/N:21,22,20,25,26,29,30,31,32,27,28,23,24,9,2,10,1,12,13,11,14,3,5,6,4,15,16,17,18,7,8,19,33,34,35,36/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s5;s9;;;s12;s11;s4s11;s10s15;s12s16;s13;s14s17s18;s19;;;s7;s8;s21;s22;s23;s24;s25;s26;s27s29;s28s30;d7;d8;s6s7;s8s18;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;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;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;-.8638,-1.5013,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-6.0556,-4.5089,0;.5639,9.8941,0;-1.7291,-2.0025,0;3.7863,6.071,0;-5.1903,-4.0076,0;1.2083,9.1295,0;-2.5944,-2.5038,0;3.1418,6.8357,0;-4.325,-3.5063,0;1.8528,8.3649,0;-3.4597,-3.0051,0;2.4973,7.6003,0;.0029,-2,0;5.4152,5.4823,0;-.8653,-.5013,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;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;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-5.805,-4.9415,0;-6.3062,-4.0762,0;-6.4882,-4.7595,0;.9462,10.2164,0;.1816,9.5719,0;.2416,10.2764,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;4.1686,6.3933,0;3.404,5.7488,0;-5.4409,-3.575,0;-4.9397,-4.4402,0;.826,8.8073,0;1.5907,9.4517,0;-2.3438,-2.9364,0;-2.845,-2.0712,0;3.5241,7.1579,0;2.7595,6.5134,0;-4.5756,-3.0737,0;-4.0744,-3.939,0;1.4705,8.0426,0;2.2351,8.6871,0;-3.2091,-3.4377,0;-3.7103,-2.5724,0;2.8796,7.9225,0;2.115,7.278,0;

Duplicates DB13955

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13955.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13955.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13955.sdf

Formula	C₃₂H₄₈O₄
MW	496.73
InChIKey	OVAHZPTYWMWNKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	9.2
logP	8.3007
PSA	52.6
MR	148.31
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.61312
PM7_Total_Energy_ev	-5762.38888
PM7_Electronic_Energy_ev	-55718.6376
PM7_Dipole_Debye	1.50447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.121
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	570.36
PM7_COSMO_Volue_cubic_ang	658.07
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	9.121
PM7_Energy_Gap_ev	9.318
PM7_Global_Hardness_ev	4.659
PM7_Global_Softness_ev	0.214638334406525
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-1.16475
PM7_Electrophilicity_ev	2.136664949559991
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},17~{S})-17-heptanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] heptanoate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC(=O)CCCCCC)C)OC(=O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CCCCCC)C
InChI	1/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3
InChI_3D	1S/C32H48O4/c1-4-6-8-10-12-30(33)35-24-15-17-25-23(22-24)14-16-27-26(25)20-21-32(3)28(27)18-19-29(32)36-31(34)13-11-9-7-5-2/h15,17,22,26-29H,4-14,16,18-21H2,1-3H3/t26-,27-,28+,29+,32+/m1/s1
AuxInfo	1/0/N:21,22,20,25,26,29,30,31,32,27,28,23,24,9,2,10,1,12,13,11,14,3,5,6,4,15,16,17,18,7,8,19,33,34,35,36/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s5;s9;;;s12;s11;s4s11;s10s15;s12s16;s13;s14s17s18;s19;;;s7;s8;s21;s22;s23;s24;s25;s26;s27s29;s28s30;d7;d8;s6s7;s8s18;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;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;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;-.8638,-1.5013,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-6.0556,-4.5089,0;.5639,9.8941,0;-1.7291,-2.0025,0;3.7863,6.071,0;-5.1903,-4.0076,0;1.2083,9.1295,0;-2.5944,-2.5038,0;3.1418,6.8357,0;-4.325,-3.5063,0;1.8528,8.3649,0;-3.4597,-3.0051,0;2.4973,7.6003,0;.0029,-2,0;5.4152,5.4823,0;-.8653,-.5013,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;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;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-5.805,-4.9415,0;-6.3062,-4.0762,0;-6.4882,-4.7595,0;.9462,10.2164,0;.1816,9.5719,0;.2416,10.2764,0;-1.4785,-2.4352,0;-1.9798,-1.5699,0;4.1686,6.3933,0;3.404,5.7488,0;-5.4409,-3.575,0;-4.9397,-4.4402,0;.826,8.8073,0;1.5907,9.4517,0;-2.3438,-2.9364,0;-2.845,-2.0712,0;3.5241,7.1579,0;2.7595,6.5134,0;-4.5756,-3.0737,0;-4.0744,-3.939,0;1.4705,8.0426,0;2.2351,8.6871,0;-3.2091,-3.4377,0;-3.7103,-2.5724,0;2.8796,7.9225,0;2.115,7.278,0;
Duplicates	DB13955
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13955.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13955.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13955.sdf