CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182104 (97374)

Formula C₂₄H₃₆O₃

MW 372.55

InChIKey OHFNMJLLKAYZIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 8

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.2899

PSA 57.53

MR 110.082

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.94264

PM7_Total_Energy_ev -4320.3489

PM7_Electronic_Energy_ev -40516.86395

PM7_Dipole_Debye 7.69962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev -0.412

PM7_COSMO_Area_square_ang 386.54

PM7_COSMO_Volue_cubic_ang 492.34

PM7_Electron_Affinity_ev 0.412

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 9.345

PM7_Global_Hardness_ev 4.6725

PM7_Global_Softness_ev 0.21401819154628143

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.168125

PM7_Electrophilicity_ev 2.766414151952916

OPENEYE_Name (7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-7-hydroxy-17-[(1~{R})-4-hydroxy-1-methyl-butyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

SMILES C1=CC2(C(=CC1=O)CC(C3C2CCC4(C3CCC4C(C)CCCO)C)O)C

Canonical_SMILES OCCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)CC2=CC(=O)C=C[C@]12C)C

InChI 1/C24H36O3/c1-15(5-4-12-25)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(26)13-16(23)14-21(22)27/h8,10,13,15,18-22,25,27H,4-7,9,11-12,14H2,1-3H3

InChI_3D 1S/C24H36O3/c1-15(5-4-12-25)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(26)13-16(23)14-21(22)27/h8,10,13,15,18-22,25,27H,4-7,9,11-12,14H2,1-3H3/t15-,18-,19+,20+,21-,22+,23+,24-/m1/s1

AuxInfo 1/0/N:20,18,19,21,22,9,7,1,8,3,10,23,2,6,24,4,5,14,12,11,15,13,16,17,27,25,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s4;;;s7;s8;s8;s7;s11s12;s9;s6s13;s3s4s11;s10s12s14;s16;s17;;;s21;s21;s14s20s22;d5;s15;s23;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;-.8653,-.5013,0;4.0711,-1.643,0;1.5129,7.4244,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;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;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;4.5634,-1.7305,0;1.0207,7.3365,0;

Duplicates ChEBI182104

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182104.sdf

Formula	C₂₄H₃₆O₃
MW	372.55
InChIKey	OHFNMJLLKAYZIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	8
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.2899
PSA	57.53
MR	110.082
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.94264
PM7_Total_Energy_ev	-4320.3489
PM7_Electronic_Energy_ev	-40516.86395
PM7_Dipole_Debye	7.69962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	-0.412
PM7_COSMO_Area_square_ang	386.54
PM7_COSMO_Volue_cubic_ang	492.34
PM7_Electron_Affinity_ev	0.412
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	9.345
PM7_Global_Hardness_ev	4.6725
PM7_Global_Softness_ev	0.21401819154628143
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.168125
PM7_Electrophilicity_ev	2.766414151952916
OPENEYE_Name	(7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-7-hydroxy-17-[(1~{R})-4-hydroxy-1-methyl-butyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(=CC1=O)CC(C3C2CCC4(C3CCC4C(C)CCCO)C)O)C
Canonical_SMILES	OCCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)CC2=CC(=O)C=C[C@]12C)C
InChI	1/C24H36O3/c1-15(5-4-12-25)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(26)13-16(23)14-21(22)27/h8,10,13,15,18-22,25,27H,4-7,9,11-12,14H2,1-3H3
InChI_3D	1S/C24H36O3/c1-15(5-4-12-25)18-6-7-19-22-20(9-11-24(18,19)3)23(2)10-8-17(26)13-16(23)14-21(22)27/h8,10,13,15,18-22,25,27H,4-7,9,11-12,14H2,1-3H3/t15-,18-,19+,20+,21-,22+,23+,24-/m1/s1
AuxInfo	1/0/N:20,18,19,21,22,9,7,1,8,3,10,23,2,6,24,4,5,14,12,11,15,13,16,17,27,25,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s4;;;s7;s8;s8;s7;s11s12;s9;s6s13;s3s4s11;s10s12s14;s16;s17;;;s21;s21;s14s20s22;d5;s15;s23;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;-.8653,-.5013,0;4.0711,-1.643,0;1.5129,7.4244,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;2.9249,-.8821,0;2.2824,-.882,0;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;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2378,5.3327,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;2.5397,6.9821,0;3.7085,4.0437,0;4.5634,-1.7305,0;1.0207,7.3365,0;
Duplicates	ChEBI182104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182104.sdf