CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1712 (383)

Formula C₂₁H₃₄O₂

MW 318.5

InChIKey AURFZBICLPNKBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 60

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 0

XLogP3 0

XLogP 4.78

logP 4.5952

PSA 37.3

MR 95.4468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.16393

PM7_Total_Energy_ev -3630.84494

PM7_Electronic_Energy_ev -33440.38388

PM7_Dipole_Debye 2.86846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.871

PM7_LUMO_Energy_ev 0.91

PM7_COSMO_Area_square_ang 331.99

PM7_COSMO_Volue_cubic_ang 427.92

PM7_Electron_Affinity_ev -0.91

PM7_Ionization_Energy_ev 9.871

PM7_Energy_Gap_ev 10.781

PM7_Global_Hardness_ev 5.3905

PM7_Global_Softness_ev 0.18551154809386886

PM7_Chemical_Potential_ev -4.4805

PM7_Electronigativity_ev 4.4805

PM7_Back_Donation_Energy_ev -1.347625

PM7_Electrophilicity_ev 1.8620610564882665

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

SMILES C(=O)(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C

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

InChI 1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3

InChI_3D 1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1

AuxInfo 1/0/N:19,21,20,4,5,2,3,7,6,9,8,10,1,12,16,13,11,14,15,18,17,22,23/rA:57cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;s6;s7;;s1s2;s4s10;s5;s3s13;s6s13;s7s10;s8s11s14;s9s12s15;s1;s17;s18;d1;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;.8686,.5076,0;7.3306,4.1908,0;-.5953,-1.6456,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;6.4761,5.4768,0;5.5357,5.1366,0;5.8358,5.7768,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.0876,-1.7334,0;

Duplicates ChEBI1712;ChEBI11909;ChEBI16229;ChEBI50169

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1712.sdf

Formula	C₂₁H₃₄O₂
MW	318.5
InChIKey	AURFZBICLPNKBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	60
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	0
XLogP3	0
XLogP	4.78
logP	4.5952
PSA	37.3
MR	95.4468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.16393
PM7_Total_Energy_ev	-3630.84494
PM7_Electronic_Energy_ev	-33440.38388
PM7_Dipole_Debye	2.86846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.871
PM7_LUMO_Energy_ev	0.91
PM7_COSMO_Area_square_ang	331.99
PM7_COSMO_Volue_cubic_ang	427.92
PM7_Electron_Affinity_ev	-0.91
PM7_Ionization_Energy_ev	9.871
PM7_Energy_Gap_ev	10.781
PM7_Global_Hardness_ev	5.3905
PM7_Global_Softness_ev	0.18551154809386886
PM7_Chemical_Potential_ev	-4.4805
PM7_Electronigativity_ev	4.4805
PM7_Back_Donation_Energy_ev	-1.347625
PM7_Electrophilicity_ev	1.8620610564882665
OPENEYE_Name	1-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C(=O)(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3
InChI_3D	1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
AuxInfo	1/0/N:19,21,20,4,5,2,3,7,6,9,8,10,1,12,16,13,11,14,15,18,17,22,23/rA:57cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;s6;s7;;s1s2;s4s10;s5;s3s13;s6s13;s7s10;s8s11s14;s9s12s15;s1;s17;s18;d1;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;.8686,.5076,0;7.3306,4.1908,0;-.5953,-1.6456,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;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;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;6.4761,5.4768,0;5.5357,5.1366,0;5.8358,5.7768,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.0876,-1.7334,0;
Duplicates	ChEBI1712;ChEBI11909;ChEBI16229;ChEBI50169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1712.sdf