CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1949 (428)

Formula C₂₈H₄₆O

MW 398.67

InChIKey FOUJWBXBKVVHCJ-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 5

Unbranched_Chain 3

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 6.37

logP 7.6989

PSA 20.23

MR 127.948

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.37447

PM7_Total_Energy_ev -4357.15406

PM7_Electronic_Energy_ev -45071.96582

PM7_Dipole_Debye 2.06828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev 1.368

PM7_COSMO_Area_square_ang 431.89

PM7_COSMO_Volue_cubic_ang 562.47

PM7_Electron_Affinity_ev -1.368

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 10.096

PM7_Global_Hardness_ev 5.048

PM7_Global_Softness_ev 0.19809825673534073

PM7_Chemical_Potential_ev -3.68

PM7_Electronigativity_ev 3.68

PM7_Back_Donation_Energy_ev -1.262

PM7_Electrophilicity_ev 1.3413629160063392

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

SMILES C12=C(CCC3(C1CCC3C(C)CCC=C(C)C)C)C4(CCC(C(C4CC2)C)O)C

Canonical_SMILES CC(=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C

InChI 1/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3

InChI_3D 1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1

AuxInfo 1/0/N:20,21,25,22,24,23,26,3,27,5,7,10,9,6,11,8,12,4,28,16,1,15,14,13,2,17,19,18,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s5;s6;;s9;;s11;s1s9;s7;s10;s14;s11s16;s2s12s14;s8s13s15;s4;s4;s16;s18;s19;;s3;s26;s15s25s27;s17;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;s25;s26;s26;s27;s27;s28;s29;/rC:3.4759,1.0071,0;2.6012,1.5123,0;2.1574,6.6598,0;1.173,6.484,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;1.7358,1.0056,0;4.349,2.5184,0;.833,5.5435,0;.5285,7.2486,0;1.5096,-1.2646,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-.5953,-1.6456,0;2.3274,7.13,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;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;3.9151,1.7591,0;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;.3628,5.7135,0;1.3033,5.3736,0;.6631,5.0733,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-1.0876,-1.7334,0;

Duplicates ChEBI1949;ChEBI181919_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1949.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1949.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1949.sdf

Formula	C₂₈H₄₆O
MW	398.67
InChIKey	FOUJWBXBKVVHCJ-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	5
Unbranched_Chain	3
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	6.37
logP	7.6989
PSA	20.23
MR	127.948
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.37447
PM7_Total_Energy_ev	-4357.15406
PM7_Electronic_Energy_ev	-45071.96582
PM7_Dipole_Debye	2.06828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	1.368
PM7_COSMO_Area_square_ang	431.89
PM7_COSMO_Volue_cubic_ang	562.47
PM7_Electron_Affinity_ev	-1.368
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	10.096
PM7_Global_Hardness_ev	5.048
PM7_Global_Softness_ev	0.19809825673534073
PM7_Chemical_Potential_ev	-3.68
PM7_Electronigativity_ev	3.68
PM7_Back_Donation_Energy_ev	-1.262
PM7_Electrophilicity_ev	1.3413629160063392
OPENEYE_Name	(3~{S},4~{S},5~{S},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethylhex-4-enyl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C12=C(CCC3(C1CCC3C(C)CCC=C(C)C)C)C4(CCC(C(C4CC2)C)O)C
Canonical_SMILES	CC(=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C
InChI	1/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3
InChI_3D	1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1
AuxInfo	1/0/N:20,21,25,22,24,23,26,3,27,5,7,10,9,6,11,8,12,4,28,16,1,15,14,13,2,17,19,18,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s5;s6;;s9;;s11;s1s9;s7;s10;s14;s11s16;s2s12s14;s8s13s15;s4;s4;s16;s18;s19;;s3;s26;s15s25s27;s17;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;s25;s26;s26;s27;s27;s28;s29;/rC:3.4759,1.0071,0;2.6012,1.5123,0;2.1574,6.6598,0;1.173,6.484,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;.8679,-.4977,0;;1.7358,1.0056,0;4.349,2.5184,0;.833,5.5435,0;.5285,7.2486,0;1.5096,-1.2646,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;-.5953,-1.6456,0;2.3274,7.13,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;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;3.9151,1.7591,0;1.3044,.2505,0;5.5408,3.4103,0;.5468,-.881,0;-.4925,.0863,0;.3628,5.7135,0;1.3033,5.3736,0;.6631,5.0733,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;3.1842,6.2174,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-1.0876,-1.7334,0;
Duplicates	ChEBI1949;ChEBI181919_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1949.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1949.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1949.sdf