CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18535 (7042)

Formula C₂₈H₄₈O

MW 400.69

InChIKey CPQUIAPJXYFMHN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.07

logP 7.6347

PSA 20.23

MR 128.422

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.70383

PM7_Total_Energy_ev -4384.65031

PM7_Electronic_Energy_ev -45069.68415

PM7_Dipole_Debye 2.53019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev 1.153

PM7_COSMO_Area_square_ang 448.48

PM7_COSMO_Volue_cubic_ang 567.55

PM7_Electron_Affinity_ev -1.153

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 10.458

PM7_Global_Hardness_ev 5.229

PM7_Global_Softness_ev 0.19124115509657677

PM7_Chemical_Potential_ev -4.076

PM7_Electronigativity_ev 4.076

PM7_Back_Donation_Energy_ev -1.30725

PM7_Electrophilicity_ev 1.5886188563778925

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

SMILES C1=C2CCC3C(C2(CCC1O)C)CCC4(C3CCC4C(C)CCC(C)C(C)C)C

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

InChI 1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3

InChI_3D 1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:21,22,23,20,18,19,25,24,3,4,8,6,5,7,9,10,1,27,28,26,2,11,12,15,14,13,16,17,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;;;s6;s5;s7;s1s5;s4;s7s12;s6s12;s8;s2s9s13;s10s14s15;s16;s17;;;;;;s24;s15s20s24;s21s22;s23s25s27;s11;s1;s3;s3;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;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:.8679,-.4977,0;1.7371,0,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;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;3.5665,6.5397,0;3.6866,7.9488,0;5.7402,7.0641,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;4.3311,7.1842,0;4.9756,6.4196,0;-.3402,-.9404,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;-.4925,.0863,0;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;3.8887,6.1574,0;3.2442,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.418,7.4464,0;6.0624,6.6817,0;6.1225,7.3863,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.7134,7.5064,0;4.5933,6.0973,0;-.8324,-1.0281,0;

Duplicates ChEBI18535

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18535.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18535.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18535.sdf

Formula	C₂₈H₄₈O
MW	400.69
InChIKey	CPQUIAPJXYFMHN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.07
logP	7.6347
PSA	20.23
MR	128.422
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.70383
PM7_Total_Energy_ev	-4384.65031
PM7_Electronic_Energy_ev	-45069.68415
PM7_Dipole_Debye	2.53019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	1.153
PM7_COSMO_Area_square_ang	448.48
PM7_COSMO_Volue_cubic_ang	567.55
PM7_Electron_Affinity_ev	-1.153
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	10.458
PM7_Global_Hardness_ev	5.229
PM7_Global_Softness_ev	0.19124115509657677
PM7_Chemical_Potential_ev	-4.076
PM7_Electronigativity_ev	4.076
PM7_Back_Donation_Energy_ev	-1.30725
PM7_Electrophilicity_ev	1.5886188563778925
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(1~{R},4~{R})-1,4,5-trimethylhexyl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CCC3C(C2(CCC1O)C)CCC4(C3CCC4C(C)CCC(C)C(C)C)C
Canonical_SMILES	CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O)C)C)C
InChI	1/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3
InChI_3D	1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:21,22,23,20,18,19,25,24,3,4,8,6,5,7,9,10,1,27,28,26,2,11,12,15,14,13,16,17,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;;;s6;s5;s7;s1s5;s4;s7s12;s6s12;s8;s2s9s13;s10s14s15;s16;s17;;;;;;s24;s15s20s24;s21s22;s23s25s27;s11;s1;s3;s3;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;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;/rC:.8679,-.4977,0;1.7371,0,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;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;3.5665,6.5397,0;3.6866,7.9488,0;5.7402,7.0641,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;4.3311,7.1842,0;4.9756,6.4196,0;-.3402,-.9404,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;-.4925,.0863,0;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;3.8887,6.1574,0;3.2442,6.922,0;3.1842,6.2175,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.418,7.4464,0;6.0624,6.6817,0;6.1225,7.3863,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0024,5.9772,0;5.9423,5.2726,0;3.7085,4.0437,0;4.7134,7.5064,0;4.5933,6.0973,0;-.8324,-1.0281,0;
Duplicates	ChEBI18535
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18535.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18535.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018500-0000018749/ChEBI18535.sdf