CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192080 (2534448)

Formula C₃₄H₅₆O₃

MW 512.81

InChIKey VITDUFOVEYKVST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 8

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 9.75

logP 9.2331

PSA 43.37

MR 157.847

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.60175

PM7_Total_Energy_ev -5820.97209

PM7_Electronic_Energy_ev -66158.03481

PM7_Dipole_Debye 5.50726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 548.11

PM7_COSMO_Volue_cubic_ang 723.09

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 9.787

PM7_Global_Hardness_ev 4.8935

PM7_Global_Softness_ev 0.2043527127822622

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -1.223375

PM7_Electrophilicity_ev 2.4088975426586288

OPENEYE_Name [(7~{R},8~{R},9~{S},10~{R},11~{S},13~{S},14~{S},17~{S})-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] tetradecanoate

SMILES C1=C2CC(C3C4CCC(C4(CC(C3C2CCC1=O)C)C)OC(=O)CCCCCCCCCCCCC)C

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C[C@H](C)[C@H]1[C@H]2[C@H](C)CC2=CC(=O)CC[C@H]12

InChI 1/C34H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-31(36)37-30-20-19-29-33-24(2)21-26-22-27(35)17-18-28(26)32(33)25(3)23-34(29,30)4/h22,24-25,28-30,32-33H,5-21,23H2,1-4H3

InChI_3D 1S/C34H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-31(36)37-30-20-19-29-33-24(2)21-26-22-27(35)17-18-28(26)32(33)25(3)23-34(29,30)4/h22,24-25,28-30,32-33H,5-21,23H2,1-4H3/t24-,25+,28+,29+,30+,32-,33+,34+/m1/s1

AuxInfo 1/0/N:22,19,20,21,24,26,28,30,32,34,33,31,29,27,25,23,6,7,8,9,5,1,10,15,16,2,3,11,12,17,4,13,14,18,35,36,37/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s6;;s8;;s2s7;s8;s11;s12s13;s5s14;s10s13;s9;s10s12s17;s15;s16;s18;;s4;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;d3;d4;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/rC:.8679,-.4977,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;3.4748,.0023,0;2.5967,2.5196,0;5.2187,3.0279,0;4.349,2.5184,0;4.4598,.1747,0;2.2547,3.4593,0;5.2163,2.0206,0;-3.9476,15.2464,0;3.7863,6.071,0;-3.3031,14.4818,0;3.1418,6.8357,0;-2.6586,13.7172,0;2.4973,7.6003,0;-2.0141,12.9526,0;1.8528,8.3649,0;-1.3696,12.188,0;1.2083,9.1295,0;-.7251,11.4233,0;.5639,9.8941,0;-.0806,10.6587,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;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;1.3022,.7566,0;3.9151,1.7591,0;2.6027,1.0123,0;3.4764,1.5071,0;3.6452,-.4678,0;2.1045,2.4317,0;5.5408,3.4103,0;4.3736,.6673,0;4.546,-.3178,0;4.9523,.261,0;2.7245,3.6303,0;1.7848,3.2883,0;2.0836,3.9291,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-3.5652,15.5687,0;-4.3299,14.9242,0;-4.2698,15.6287,0;4.1686,6.3933,0;3.404,5.7488,0;-3.6854,14.1596,0;-2.9208,14.8041,0;3.5241,7.1579,0;2.7595,6.5134,0;-3.0409,13.3949,0;-2.2763,14.0394,0;2.8796,7.9225,0;2.115,7.278,0;-2.3964,12.6303,0;-1.6318,13.2748,0;2.2351,8.6871,0;1.4705,8.0426,0;-1.7519,11.8657,0;-.9873,12.5102,0;1.5906,9.4517,0;.826,8.8073,0;-1.1074,11.1011,0;-.3428,11.7456,0;.9462,10.2164,0;.1815,9.5719,0;-.4629,10.3365,0;.3017,10.981,0;

Duplicates CHEMBL5192080

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192080.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192080.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192080.sdf

Formula	C₃₄H₅₆O₃
MW	512.81
InChIKey	VITDUFOVEYKVST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	8
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	9.75
logP	9.2331
PSA	43.37
MR	157.847
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.60175
PM7_Total_Energy_ev	-5820.97209
PM7_Electronic_Energy_ev	-66158.03481
PM7_Dipole_Debye	5.50726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	548.11
PM7_COSMO_Volue_cubic_ang	723.09
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	9.787
PM7_Global_Hardness_ev	4.8935
PM7_Global_Softness_ev	0.2043527127822622
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-1.223375
PM7_Electrophilicity_ev	2.4088975426586288
OPENEYE_Name	[(7~{R},8~{R},9~{S},10~{R},11~{S},13~{S},14~{S},17~{S})-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] tetradecanoate
SMILES	C1=C2CC(C3C4CCC(C4(CC(C3C2CCC1=O)C)C)OC(=O)CCCCCCCCCCCCC)C
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C[C@H](C)[C@H]1[C@H]2[C@H](C)CC2=CC(=O)CC[C@H]12
InChI	1/C34H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-31(36)37-30-20-19-29-33-24(2)21-26-22-27(35)17-18-28(26)32(33)25(3)23-34(29,30)4/h22,24-25,28-30,32-33H,5-21,23H2,1-4H3
InChI_3D	1S/C34H56O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-31(36)37-30-20-19-29-33-24(2)21-26-22-27(35)17-18-28(26)32(33)25(3)23-34(29,30)4/h22,24-25,28-30,32-33H,5-21,23H2,1-4H3/t24-,25+,28+,29+,30+,32-,33+,34+/m1/s1
AuxInfo	1/0/N:22,19,20,21,24,26,28,30,32,34,33,31,29,27,25,23,6,7,8,9,5,1,10,15,16,2,3,11,12,17,4,13,14,18,35,36,37/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s6;;s8;;s2s7;s8;s11;s12s13;s5s14;s10s13;s9;s10s12s17;s15;s16;s18;;s4;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;d3;d4;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;/rC:.8679,-.4977,0;1.7371,0,0;;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;3.4748,.0023,0;2.5967,2.5196,0;5.2187,3.0279,0;4.349,2.5184,0;4.4598,.1747,0;2.2547,3.4593,0;5.2163,2.0206,0;-3.9476,15.2464,0;3.7863,6.071,0;-3.3031,14.4818,0;3.1418,6.8357,0;-2.6586,13.7172,0;2.4973,7.6003,0;-2.0141,12.9526,0;1.8528,8.3649,0;-1.3696,12.188,0;1.2083,9.1295,0;-.7251,11.4233,0;.5639,9.8941,0;-.0806,10.6587,0;-.8653,-.5013,0;5.4152,5.4823,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;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;1.3022,.7566,0;3.9151,1.7591,0;2.6027,1.0123,0;3.4764,1.5071,0;3.6452,-.4678,0;2.1045,2.4317,0;5.5408,3.4103,0;4.3736,.6673,0;4.546,-.3178,0;4.9523,.261,0;2.7245,3.6303,0;1.7848,3.2883,0;2.0836,3.9291,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-3.5652,15.5687,0;-4.3299,14.9242,0;-4.2698,15.6287,0;4.1686,6.3933,0;3.404,5.7488,0;-3.6854,14.1596,0;-2.9208,14.8041,0;3.5241,7.1579,0;2.7595,6.5134,0;-3.0409,13.3949,0;-2.2763,14.0394,0;2.8796,7.9225,0;2.115,7.278,0;-2.3964,12.6303,0;-1.6318,13.2748,0;2.2351,8.6871,0;1.4705,8.0426,0;-1.7519,11.8657,0;-.9873,12.5102,0;1.5906,9.4517,0;.826,8.8073,0;-1.1074,11.1011,0;-.3428,11.7456,0;.9462,10.2164,0;.1815,9.5719,0;-.4629,10.3365,0;.3017,10.981,0;
Duplicates	CHEMBL5192080
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192080.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192080.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192080.sdf