CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34340 (10875)

Formula C₂₁H₃₀O₂

MW 314.47

InChIKey NVYBDSYHTNOJSQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 4.6924

PSA 29.46

MR 95.1478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.84599

PM7_Total_Energy_ev -3575.89078

PM7_Electronic_Energy_ev -30829.40264

PM7_Dipole_Debye 2.22812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 338.37

PM7_COSMO_Volue_cubic_ang 408.17

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 8.963

PM7_Global_Hardness_ev 4.4815

PM7_Global_Softness_ev 0.22313957380341404

PM7_Chemical_Potential_ev -4.1825

PM7_Electronigativity_ev 4.1825

PM7_Back_Donation_Energy_ev -1.120375

PM7_Electrophilicity_ev 1.9517244505187996

OPENEYE_Name (8~{R},9~{S},13~{S},14~{S},17~{S})-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-ol

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4(CC)O)C)OC

Canonical_SMILES CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC

InChI 1/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3

InChI_3D 1S/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:19,18,20,21,7,2,8,1,9,10,11,12,3,5,6,4,13,14,15,16,17,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s9;s10;s4s9;s8s13;s10s14;s11s15;s12s16;s16;;;s17s19;s17;s6s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;3.9297,4.5571,0;-.8638,-1.5013,0;4.5742,3.7925,0;6.3461,4.3663,0;-.8653,-.5013,0;.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;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.1919,3.4703,0;4.9565,4.1148,0;6.176,4.8365,0;

Duplicates ChEBI34340

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34340.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34340.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34340.sdf

Formula	C₂₁H₃₀O₂
MW	314.47
InChIKey	NVYBDSYHTNOJSQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	4.6924
PSA	29.46
MR	95.1478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.84599
PM7_Total_Energy_ev	-3575.89078
PM7_Electronic_Energy_ev	-30829.40264
PM7_Dipole_Debye	2.22812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	338.37
PM7_COSMO_Volue_cubic_ang	408.17
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	8.963
PM7_Global_Hardness_ev	4.4815
PM7_Global_Softness_ev	0.22313957380341404
PM7_Chemical_Potential_ev	-4.1825
PM7_Electronigativity_ev	4.1825
PM7_Back_Donation_Energy_ev	-1.120375
PM7_Electrophilicity_ev	1.9517244505187996
OPENEYE_Name	(8~{R},9~{S},13~{S},14~{S},17~{S})-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-ol
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4(CC)O)C)OC
Canonical_SMILES	CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC
InChI	1/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3
InChI_3D	1S/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3/t17-,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:19,18,20,21,7,2,8,1,9,10,11,12,3,5,6,4,13,14,15,16,17,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s9;s10;s4s9;s8s13;s10s14;s11s15;s12s16;s16;;;s17s19;s17;s6s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;3.4743,3.0237,0;6.0928,2.5162,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;3.9297,4.5571,0;-.8638,-1.5013,0;4.5742,3.7925,0;6.3461,4.3663,0;-.8653,-.5013,0;.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;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.1919,3.4703,0;4.9565,4.1148,0;6.176,4.8365,0;
Duplicates	ChEBI34340
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34340.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34340.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34340.sdf