CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36725 (11951)

Formula C₂₁H₃₂O

MW 300.48

InChIKey AYGFEWYXKDFVIQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 1

Unbranched_Chain 2

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 5.35

logP 5.5445

PSA 17.07

MR 93.811

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.88031

PM7_Total_Energy_ev -3308.07089

PM7_Electronic_Energy_ev -29686.53402

PM7_Dipole_Debye 5.19434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 326.74

PM7_COSMO_Volue_cubic_ang 408.37

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.8405

PM7_Electronigativity_ev 4.8405

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.398939310945019

OPENEYE_Name (8~{S},9~{S},10~{R},13~{R},14~{S},17~{S})-17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4CC)C

Canonical_SMILES CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C

InChI 1/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3

InChI_3D 1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1

AuxInfo 1/0/N:20,19,18,21,4,10,6,8,5,9,7,11,1,15,2,3,12,14,13,17,16,22/rA:54cCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;s15s20;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;4.4732,4.6882,0;3.7085,4.0437,0;

Duplicates ChEBI36725

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36725.sdf

Formula	C₂₁H₃₂O
MW	300.48
InChIKey	AYGFEWYXKDFVIQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	1
Unbranched_Chain	2
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	5.35
logP	5.5445
PSA	17.07
MR	93.811
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.88031
PM7_Total_Energy_ev	-3308.07089
PM7_Electronic_Energy_ev	-29686.53402
PM7_Dipole_Debye	5.19434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	326.74
PM7_COSMO_Volue_cubic_ang	408.37
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.8405
PM7_Electronigativity_ev	4.8405
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.398939310945019
OPENEYE_Name	(8~{S},9~{S},10~{R},13~{R},14~{S},17~{S})-17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4CC)C
Canonical_SMILES	CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3
InChI_3D	1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1
AuxInfo	1/0/N:20,19,18,21,4,10,6,8,5,9,7,11,1,15,2,3,12,14,13,17,16,22/rA:54cCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;s15s20;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.0908,4.366,0;-.8653,-.5013,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;4.4732,4.6882,0;3.7085,4.0437,0;
Duplicates	ChEBI36725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36725.sdf