CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189050 (103322)

Formula C₂₁H₃₂O₄

MW 348.48

InChIKey DCMCEXCRUWBAFV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.4585

PSA 77.76

MR 97.2964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.14043

PM7_Total_Energy_ev -4193.51854

PM7_Electronic_Energy_ev -37434.3287

PM7_Dipole_Debye 6.75473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.692

PM7_LUMO_Energy_ev 0.075

PM7_COSMO_Area_square_ang 345.91

PM7_COSMO_Volue_cubic_ang 441.07

PM7_Electron_Affinity_ev -0.075

PM7_Ionization_Energy_ev 9.692

PM7_Energy_Gap_ev 9.767

PM7_Global_Hardness_ev 4.8835

PM7_Global_Softness_ev 0.2047711682195147

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -1.220875

PM7_Electrophilicity_ev 2.3673259189106175

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

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)C(CO)O

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

InChI 1/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-19,22,24-25H,3-8,10-11H2,1-2H3

InChI_3D 1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-19,22,24-25H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21-/m0/s1

AuxInfo 1/0/N:18,19,4,6,8,9,5,7,1,10,20,2,3,11,12,14,15,21,13,16,17,24,22,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;s8;;s6;s8s11;s11;s9;s10s13;s2s7s13;s10s12s14;s16;s17;;s14s20;d3;s15;s20;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s24;s25;/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;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;2.5967,2.5196,0;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;1.9981,4.1641,0;2.8019,5.8952,0;4.8555,5.0105,0;.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;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;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.5057,4.2509,0;2.9718,6.3654,0;5.3257,4.8405,0;

Duplicates ChEBI189050

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189050.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189050.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189050.sdf

Formula	C₂₁H₃₂O₄
MW	348.48
InChIKey	DCMCEXCRUWBAFV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.4585
PSA	77.76
MR	97.2964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.14043
PM7_Total_Energy_ev	-4193.51854
PM7_Electronic_Energy_ev	-37434.3287
PM7_Dipole_Debye	6.75473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.692
PM7_LUMO_Energy_ev	0.075
PM7_COSMO_Area_square_ang	345.91
PM7_COSMO_Volue_cubic_ang	441.07
PM7_Electron_Affinity_ev	-0.075
PM7_Ionization_Energy_ev	9.692
PM7_Energy_Gap_ev	9.767
PM7_Global_Hardness_ev	4.8835
PM7_Global_Softness_ev	0.2047711682195147
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-1.220875
PM7_Electrophilicity_ev	2.3673259189106175
OPENEYE_Name	(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{S})-17-[(1~{S})-1,2-dihydroxyethyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)C(CO)O
Canonical_SMILES	OC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O
InChI	1/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-19,22,24-25H,3-8,10-11H2,1-2H3
InChI_3D	1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-19,22,24-25H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21-/m0/s1
AuxInfo	1/0/N:18,19,4,6,8,9,5,7,1,10,20,2,3,11,12,14,15,21,13,16,17,24,22,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;s8;;s6;s8s11;s11;s9;s10s13;s2s7s13;s10s12s14;s16;s17;;s14s20;d3;s15;s20;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s21;s23;s24;s25;/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;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;2.5967,2.5196,0;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;1.9981,4.1641,0;2.8019,5.8952,0;4.8555,5.0105,0;.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;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;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;1.5057,4.2509,0;2.9718,6.3654,0;5.3257,4.8405,0;
Duplicates	ChEBI189050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189050.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189050.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189050.sdf