CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100245 (266)

Formula C₂₄H₄₀O₂

MW 360.58

InChIKey GRVOAMBHUWXGTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.16

logP 5.6214

PSA 37.3

MR 109.348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.23745

PM7_Total_Energy_ev -4079.83514

PM7_Electronic_Energy_ev -41229.11161

PM7_Dipole_Debye 4.47067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev 0.903

PM7_COSMO_Area_square_ang 365.75

PM7_COSMO_Volue_cubic_ang 486.71

PM7_Electron_Affinity_ev -0.903

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 10.69

PM7_Global_Hardness_ev 5.345

PM7_Global_Softness_ev 0.18709073900841908

PM7_Chemical_Potential_ev -4.442

PM7_Electronigativity_ev 4.442

PM7_Back_Donation_Energy_ev -1.33625

PM7_Electrophilicity_ev 1.845777736202058

OPENEYE_Name 1-[(3~{S},5~{R},8~{R},9~{R},10~{R},13~{R},14~{R},17~{S})-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone

SMILES C(=O)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)C

Canonical_SMILES CC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C

InChI 1/C24H40O2/c1-15(25)16-9-13-23(5)17(16)7-8-19-22(4)12-11-20(26)21(2,3)18(22)10-14-24(19,23)6/h16-20,26H,7-14H2,1-6H3

InChI_3D 1S/C24H40O2/c1-15(25)16-9-13-23(5)17(16)7-8-19-22(4)12-11-20(26)21(2,3)18(22)10-14-24(19,23)6/h16-20,26H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,22+,23-,24-/m1/s1

AuxInfo 1/0/N:19,23,24,21,20,22,3,4,2,5,6,9,7,8,1,10,11,13,12,14,18,16,15,17,25,26/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2;s5;s6;s1s2;s3s10;s4;s5;s6;s7s11;s9s12s13;s8s12s15;s13s14;s1;s15;s16;s17;s18;s18;d1;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:6.3461,4.3663,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;2.6037,-.4989,0;0,1.0056,0;6.0915,1.5061,0;3.4748,.0023,0;.8679,1.5135,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;1.7371,0,0;;4.3477,1.5084,0;1.7358,1.0056,0;3.4759,1.0071,0;.8679,-.4977,0;6.0059,5.3067,0;4.605,.5421,0;2.6037,.5088,0;3.4769,2.0071,0;1.5096,-1.2646,0;-.256,-1.8391,0;7.3306,4.1908,0;-1.7237,.3022,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;4.8965,3.4102,0;4.7826,2.2695,0;2.1669,1.76,0;1.3044,.2505,0;-.1701,-.4702,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7768,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;-2.0447,-.0811,0;

Duplicates CHEMBL100245;CHEMBL1651316

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100245.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100245.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100245.sdf

Formula	C₂₄H₄₀O₂
MW	360.58
InChIKey	GRVOAMBHUWXGTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.16
logP	5.6214
PSA	37.3
MR	109.348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.23745
PM7_Total_Energy_ev	-4079.83514
PM7_Electronic_Energy_ev	-41229.11161
PM7_Dipole_Debye	4.47067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	0.903
PM7_COSMO_Area_square_ang	365.75
PM7_COSMO_Volue_cubic_ang	486.71
PM7_Electron_Affinity_ev	-0.903
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	10.69
PM7_Global_Hardness_ev	5.345
PM7_Global_Softness_ev	0.18709073900841908
PM7_Chemical_Potential_ev	-4.442
PM7_Electronigativity_ev	4.442
PM7_Back_Donation_Energy_ev	-1.33625
PM7_Electrophilicity_ev	1.845777736202058
OPENEYE_Name	1-[(3~{S},5~{R},8~{R},9~{R},10~{R},13~{R},14~{R},17~{S})-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C(=O)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)C
Canonical_SMILES	CC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C
InChI	1/C24H40O2/c1-15(25)16-9-13-23(5)17(16)7-8-19-22(4)12-11-20(26)21(2,3)18(22)10-14-24(19,23)6/h16-20,26H,7-14H2,1-6H3
InChI_3D	1S/C24H40O2/c1-15(25)16-9-13-23(5)17(16)7-8-19-22(4)12-11-20(26)21(2,3)18(22)10-14-24(19,23)6/h16-20,26H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,22+,23-,24-/m1/s1
AuxInfo	1/0/N:19,23,24,21,20,22,3,4,2,5,6,9,7,8,1,10,11,13,12,14,18,16,15,17,25,26/E:(2,3)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2;s5;s6;s1s2;s3s10;s4;s5;s6;s7s11;s9s12s13;s8s12s15;s13s14;s1;s15;s16;s17;s18;s18;d1;s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s26;/rC:6.3461,4.3663,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;2.6037,-.4989,0;0,1.0056,0;6.0915,1.5061,0;3.4748,.0023,0;.8679,1.5135,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;1.7371,0,0;;4.3477,1.5084,0;1.7358,1.0056,0;3.4759,1.0071,0;.8679,-.4977,0;6.0059,5.3067,0;4.605,.5421,0;2.6037,.5088,0;3.4769,2.0071,0;1.5096,-1.2646,0;-.256,-1.8391,0;7.3306,4.1908,0;-1.7237,.3022,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;4.8965,3.4102,0;4.7826,2.2695,0;2.1669,1.76,0;1.3044,.2505,0;-.1701,-.4702,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7768,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;-2.0447,-.0811,0;
Duplicates	CHEMBL100245;CHEMBL1651316
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100245.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100245.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100245.sdf