CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19812 (7172)

Formula C₂₈H₄₆O

MW 398.67

InChIKey INDVLXYUCBVVKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

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 6.91

logP 7.5548

PSA 20.23

MR 127.948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.08333

PM7_Total_Energy_ev -4357.00943

PM7_Electronic_Energy_ev -44346.49741

PM7_Dipole_Debye 1.58505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev 1.231

PM7_COSMO_Area_square_ang 446.78

PM7_COSMO_Volue_cubic_ang 564.94

PM7_Electron_Affinity_ev -1.231

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 10.484

PM7_Global_Hardness_ev 5.242

PM7_Global_Softness_ev 0.19076688286913393

PM7_Chemical_Potential_ev -4.011

PM7_Electronigativity_ev 4.011

PM7_Back_Donation_Energy_ev -1.3105

PM7_Electrophilicity_ev 1.5345403471957269

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(=C)C(C)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C

InChI 1/C28H46O/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/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3

InChI_3D 1S/C28H46O/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/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:22,23,3,24,20,21,25,26,1,5,9,7,10,8,11,12,6,27,4,28,2,17,13,16,15,14,18,19,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;s4;s25;s4s22s23;s16s24s26;s17;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:2.6037,-.4989,0;1.7371,0,0;4.9903,5.6263,0;4.0499,5.9662,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.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;2.8896,6.7748,0;4.8584,7.1265,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;3.874,6.9507,0;4.5742,3.7925,0;-.5953,-1.6456,0;2.6036,-.9989,0;5.3726,5.9485,0;5.0782,5.1341,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;2.9775,6.2826,0;2.8017,7.267,0;2.3974,6.6869,0;4.7705,7.6187,0;4.9464,6.6343,0;5.3506,7.2144,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;2.9029,4.9995,0;2.963,5.7041,0;4.312,4.8794,0;3.5474,4.2349,0;3.7861,7.4429,0;4.1919,3.4703,0;-1.0876,-1.7334,0;

Duplicates ChEBI19812

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19812.sdf

Formula	C₂₈H₄₆O
MW	398.67
InChIKey	INDVLXYUCBVVKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
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	6.91
logP	7.5548
PSA	20.23
MR	127.948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.08333
PM7_Total_Energy_ev	-4357.00943
PM7_Electronic_Energy_ev	-44346.49741
PM7_Dipole_Debye	1.58505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	1.231
PM7_COSMO_Area_square_ang	446.78
PM7_COSMO_Volue_cubic_ang	564.94
PM7_Electron_Affinity_ev	-1.231
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	10.484
PM7_Global_Hardness_ev	5.242
PM7_Global_Softness_ev	0.19076688286913393
PM7_Chemical_Potential_ev	-4.011
PM7_Electronigativity_ev	4.011
PM7_Back_Donation_Energy_ev	-1.3105
PM7_Electrophilicity_ev	1.5345403471957269
OPENEYE_Name	(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4C(C)CCC(=C)C(C)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C
InChI	1/C28H46O/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/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3
InChI_3D	1S/C28H46O/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/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:22,23,3,24,20,21,25,26,1,5,9,7,10,8,11,12,6,27,4,28,2,17,13,16,15,14,18,19,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s7;;s10;s8;s5;s8s13;s7s13;s9;s6s10;s2s11s14;s12s15s16;s18;s19;;;;s4;s25;s4s22s23;s16s24s26;s17;s1;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:2.6037,-.4989,0;1.7371,0,0;4.9903,5.6263,0;4.0499,5.9662,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.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;2.8896,6.7748,0;4.8584,7.1265,0;5.3388,4.437,0;3.2852,5.3217,0;3.9297,4.5571,0;3.874,6.9507,0;4.5742,3.7925,0;-.5953,-1.6456,0;2.6036,-.9989,0;5.3726,5.9485,0;5.0782,5.1341,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;2.9775,6.2826,0;2.8017,7.267,0;2.3974,6.6869,0;4.7705,7.6187,0;4.9464,6.6343,0;5.3506,7.2144,0;5.0166,4.8193,0;5.6611,4.0547,0;5.7211,4.7592,0;2.9029,4.9995,0;2.963,5.7041,0;4.312,4.8794,0;3.5474,4.2349,0;3.7861,7.4429,0;4.1919,3.4703,0;-1.0876,-1.7334,0;
Duplicates	ChEBI19812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19812.sdf