CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193946 (2536504)

Formula C₂₀H₃₀O

MW 286.46

InChIKey CBRXCESNGJMOMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 5.1544

PSA 17.07

MR 89.004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.95563

PM7_Total_Energy_ev -3157.82321

PM7_Electronic_Energy_ev -27835.98704

PM7_Dipole_Debye 3.70449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.861

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 307.69

PM7_COSMO_Volue_cubic_ang 387.08

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 9.861

PM7_Energy_Gap_ev 9.858

PM7_Global_Hardness_ev 4.929

PM7_Global_Softness_ev 0.2028809089064719

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -1.23225

PM7_Electrophilicity_ev 2.46750091296409

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

SMILES C1(=C)C(=O)CC2C1(CCC3C2CCC4C3(CCCC4)C)C

Canonical_SMILES O=C1C[C@@H]2[C@](C1=C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2

InChI 1/C20H30O/c1-13-18(21)12-17-15-8-7-14-6-4-5-10-20(14,3)16(15)9-11-19(13,17)2/h14-17H,1,4-12H2,2-3H3

InChI_3D 1S/C20H30O/c1-13-18(21)12-17-15-8-7-14-6-4-5-10-20(14,3)16(15)9-11-19(13,17)2/h14-17H,1,4-12H2,2-3H3/t14-,15-,16+,17+,19-,20+/m1/s1

AuxInfo 1/0/N:3,19,20,5,6,7,8,9,10,12,11,4,1,14,15,16,13,2,17,18,21/rA:51cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;;s5;s5;;s8;;s10;s6;s4;s7s8;s9s13;s10s15;s1s11s13;s12s14s16;s17;s18;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:5.2187,3.0279,0;6.0928,2.5162,0;5.2185,4.0279,0;6.0915,1.5061,0;;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;6.9606,3.013,0;4.7855,4.2778,0;5.6515,4.278,0;6.5915,1.5055,0;6.0908,1.0061,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;2.1669,1.76,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;

Duplicates CHEMBL5193946

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193946.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193946.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193946.sdf

Formula	C₂₀H₃₀O
MW	286.46
InChIKey	CBRXCESNGJMOMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	5.1544
PSA	17.07
MR	89.004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.95563
PM7_Total_Energy_ev	-3157.82321
PM7_Electronic_Energy_ev	-27835.98704
PM7_Dipole_Debye	3.70449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.861
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	307.69
PM7_COSMO_Volue_cubic_ang	387.08
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	9.861
PM7_Energy_Gap_ev	9.858
PM7_Global_Hardness_ev	4.929
PM7_Global_Softness_ev	0.2028809089064719
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-1.23225
PM7_Electrophilicity_ev	2.46750091296409
OPENEYE_Name	(5~{R},8~{R},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-17-methylene-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1~{H}-cyclopenta[a]phenanthren-16-one
SMILES	C1(=C)C(=O)CC2C1(CCC3C2CCC4C3(CCCC4)C)C
Canonical_SMILES	O=C1C[C@@H]2[C@](C1=C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2
InChI	1/C20H30O/c1-13-18(21)12-17-15-8-7-14-6-4-5-10-20(14,3)16(15)9-11-19(13,17)2/h14-17H,1,4-12H2,2-3H3
InChI_3D	1S/C20H30O/c1-13-18(21)12-17-15-8-7-14-6-4-5-10-20(14,3)16(15)9-11-19(13,17)2/h14-17H,1,4-12H2,2-3H3/t14-,15-,16+,17+,19-,20+/m1/s1
AuxInfo	1/0/N:3,19,20,5,6,7,8,9,10,12,11,4,1,14,15,16,13,2,17,18,21/rA:51cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;;s5;s5;;s8;;s10;s6;s4;s7s8;s9s13;s10s15;s1s11s13;s12s14s16;s17;s18;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:5.2187,3.0279,0;6.0928,2.5162,0;5.2185,4.0279,0;6.0915,1.5061,0;;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;.8679,1.5135,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;6.9606,3.013,0;4.7855,4.2778,0;5.6515,4.278,0;6.5915,1.5055,0;6.0908,1.0061,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;4.4764,1.0252,0;1.3044,.2505,0;3.4764,1.5071,0;2.1669,1.76,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;
Duplicates	CHEMBL5193946
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193946.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193946.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193946.sdf