CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190362 (104424)

Formula C₂₇H₄₂O₃

MW 414.63

InChIKey KIWJAFCOUILVDK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 5.7467

PSA 54.37

MR 124.053

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.07055

PM7_Total_Energy_ev -4770.91188

PM7_Electronic_Energy_ev -47371.87247

PM7_Dipole_Debye 1.99497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.969

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 437.3

PM7_COSMO_Volue_cubic_ang 554.09

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 9.969

PM7_Energy_Gap_ev 9.713

PM7_Global_Hardness_ev 4.8565

PM7_Global_Softness_ev 0.20590960568310512

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -1.214125

PM7_Electrophilicity_ev 2.690997245959024

OPENEYE_Name (5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-[(1~{S})-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydro-4~{H}-cyclopenta[a]phenanthrene-3,16-dione

SMILES C1=CC2(C(CC1=O)CCC3C2CCC4(C3CC(=O)C4C(C)(CCCC(C)C)O)C)C

Canonical_SMILES CC(CCC[C@@]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)C2)(O)C)C

InChI 1/C27H42O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h10,13,17-18,20-22,24,30H,6-9,11-12,14-16H2,1-5H3

InChI_3D 1S/C27H42O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h10,13,17-18,20-22,24,30H,6-9,11-12,14-16H2,1-5H3/t18-,20+,21-,22-,24-,25-,26-,27-/m0/s1

AuxInfo 1/0/N:20,21,18,19,22,23,24,7,8,1,9,25,2,10,5,6,26,12,3,14,15,13,4,11,16,17,27,28,29,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s4;;s7;;s9;s4;s5s7;s6;s8s13;s9s14;s2s12s15;s10s11s13;s16;s17;;;;;s23;s23;s20s21s24;s11s22s25;d3;d4;s27;s1;s2;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;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:0,1.0056,0;.8679,1.5135,0;;6.0928,2.5162,0;.8679,-.4977,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;8.2772,5.6058,0;8.3973,7.0149,0;3.9297,4.5571,0;6.1034,5.0815,0;6.8681,5.726,0;5.3388,4.437,0;7.6327,6.3705,0;4.5742,3.7925,0;-.8653,-.5013,0;6.9606,3.013,0;3.8096,3.148,0;-.4337,1.2543,0;.8679,2.0135,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;1.3044,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;8.6595,5.9281,0;7.8949,5.2836,0;8.5994,5.2235,0;8.075,7.3973,0;8.7195,6.6326,0;8.7796,7.3372,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.4257,4.6992,0;5.7812,5.4638,0;7.1903,5.3437,0;6.5458,6.1083,0;5.6611,4.0547,0;5.0166,4.8193,0;7.3104,6.7528,0;3.8975,2.6558,0;

Duplicates ChEBI190362

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190362.sdf

Formula	C₂₇H₄₂O₃
MW	414.63
InChIKey	KIWJAFCOUILVDK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	5.7467
PSA	54.37
MR	124.053
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.07055
PM7_Total_Energy_ev	-4770.91188
PM7_Electronic_Energy_ev	-47371.87247
PM7_Dipole_Debye	1.99497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.969
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	437.3
PM7_COSMO_Volue_cubic_ang	554.09
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	9.969
PM7_Energy_Gap_ev	9.713
PM7_Global_Hardness_ev	4.8565
PM7_Global_Softness_ev	0.20590960568310512
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-1.214125
PM7_Electrophilicity_ev	2.690997245959024
OPENEYE_Name	(5~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-17-[(1~{S})-1-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-5,6,7,8,9,11,12,14,15,17-decahydro-4~{H}-cyclopenta[a]phenanthrene-3,16-dione
SMILES	C1=CC2(C(CC1=O)CCC3C2CCC4(C3CC(=O)C4C(C)(CCCC(C)C)O)C)C
Canonical_SMILES	CC(CCC[C@@]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)C2)(O)C)C
InChI	1/C27H42O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h10,13,17-18,20-22,24,30H,6-9,11-12,14-16H2,1-5H3
InChI_3D	1S/C27H42O3/c1-17(2)7-6-12-27(5,30)24-23(29)16-22-20-9-8-18-15-19(28)10-13-25(18,3)21(20)11-14-26(22,24)4/h10,13,17-18,20-22,24,30H,6-9,11-12,14-16H2,1-5H3/t18-,20+,21-,22-,24-,25-,26-,27-/m0/s1
AuxInfo	1/0/N:20,21,18,19,22,23,24,7,8,1,9,25,2,10,5,6,26,12,3,14,15,13,4,11,16,17,27,28,29,30/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s4;;s7;;s9;s4;s5s7;s6;s8s13;s9s14;s2s12s15;s10s11s13;s16;s17;;;;;s23;s23;s20s21s24;s11s22s25;d3;d4;s27;s1;s2;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;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s30;/rC:0,1.0056,0;.8679,1.5135,0;;6.0928,2.5162,0;.8679,-.4977,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;8.2772,5.6058,0;8.3973,7.0149,0;3.9297,4.5571,0;6.1034,5.0815,0;6.8681,5.726,0;5.3388,4.437,0;7.6327,6.3705,0;4.5742,3.7925,0;-.8653,-.5013,0;6.9606,3.013,0;3.8096,3.148,0;-.4337,1.2543,0;.8679,2.0135,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;5.5408,3.4103,0;1.3044,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;8.6595,5.9281,0;7.8949,5.2836,0;8.5994,5.2235,0;8.075,7.3973,0;8.7195,6.6326,0;8.7796,7.3372,0;3.5474,4.2349,0;4.312,4.8794,0;3.6075,4.9394,0;6.4257,4.6992,0;5.7812,5.4638,0;7.1903,5.3437,0;6.5458,6.1083,0;5.6611,4.0547,0;5.0166,4.8193,0;7.3104,6.7528,0;3.8975,2.6558,0;
Duplicates	ChEBI190362
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190362.sdf