CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9244 (4190)

Formula C₂₀H₂₈O₂

MW 300.44

InChIKey KNSRUHGNXCWGHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.3446

PSA 40.46

MR 93.2738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.72857

PM7_Total_Energy_ev -3425.67247

PM7_Electronic_Energy_ev -29112.44071

PM7_Dipole_Debye 0.73299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev 0.164

PM7_COSMO_Area_square_ang 321.22

PM7_COSMO_Volue_cubic_ang 394.24

PM7_Electron_Affinity_ev -0.164

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -4.2465

PM7_Electronigativity_ev 4.2465

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 2.044299087405056

OPENEYE_Name (2~{R},4~{a}~{R},10~{a}~{S})-1,1,4~{a},7-tetramethyl-8-vinyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-2,6-diol

SMILES c1c2c(c(c(c1O)C)C=C)CCC3C2(CCC(C3(C)C)O)C

Canonical_SMILES C=Cc1c2CC[C@H]3[C@@](c2cc(c1C)O)(C)CC[C@H](C3(C)C)O

InChI 1/C20H28O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17-18,21-22H,1,7-10H2,2-5H3

InChI_3D 1S/C20H28O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17-18,21-22H,1,7-10H2,2-5H3/t17-,18-,20+/m1/s1

AuxInfo 1/0/N:7,17,19,20,18,8,9,10,11,12,1,5,2,4,3,6,13,14,16,15,21,22/E:(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s2d7;s4;s9;;s11;s10;s11;s3s12s13;s13s14;s5;s15;s16;s16;s6;s14;s1;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:1.5058,-.8814,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;;.4981,-.8737,0;.1514,3.2501,0;-.3546,2.3876,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;3.5288,.8513,0;5.0414,-.0275,0;3.0202,-.024,0;4.5383,.8534,0;-1,.007,0;1.2703,-.0055,0;4.3648,1.8382,0;6.1842,1.4479,0;-.0076,-1.7364,0;6.3782,-1.1569,0;1.754,-1.3155,0;.6514,3.2466,0;-.0955,3.6849,0;-.8546,2.3911,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;3.7787,.4182,0;5.4257,.2923,0;-.9965,.5069,0;-1.0035,-.493,0;-1.5,.0104,0;1.2756,.4945,0;1.265,-.5055,0;.7703,-.0002,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;.2396,-2.1711,0;6.8486,-.9875,0;

Duplicates ChEBI9244

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9244.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9244.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9244.sdf

Formula	C₂₀H₂₈O₂
MW	300.44
InChIKey	KNSRUHGNXCWGHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.3446
PSA	40.46
MR	93.2738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.72857
PM7_Total_Energy_ev	-3425.67247
PM7_Electronic_Energy_ev	-29112.44071
PM7_Dipole_Debye	0.73299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	0.164
PM7_COSMO_Area_square_ang	321.22
PM7_COSMO_Volue_cubic_ang	394.24
PM7_Electron_Affinity_ev	-0.164
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-4.2465
PM7_Electronigativity_ev	4.2465
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	2.044299087405056
OPENEYE_Name	(2~{R},4~{a}~{R},10~{a}~{S})-1,1,4~{a},7-tetramethyl-8-vinyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-2,6-diol
SMILES	c1c2c(c(c(c1O)C)C=C)CCC3C2(CCC(C3(C)C)O)C
Canonical_SMILES	C=Cc1c2CC[C@H]3[C@@](c2cc(c1C)O)(C)CC[C@H](C3(C)C)O
InChI	1/C20H28O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17-18,21-22H,1,7-10H2,2-5H3
InChI_3D	1S/C20H28O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17-18,21-22H,1,7-10H2,2-5H3/t17-,18-,20+/m1/s1
AuxInfo	1/0/N:7,17,19,20,18,8,9,10,11,12,1,5,2,4,3,6,13,14,16,15,21,22/E:(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s2d7;s4;s9;;s11;s10;s11;s3s12s13;s13s14;s5;s15;s16;s16;s6;s14;s1;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;/rC:1.5058,-.8814,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;;.4981,-.8737,0;.1514,3.2501,0;-.3546,2.3876,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;3.5288,.8513,0;5.0414,-.0275,0;3.0202,-.024,0;4.5383,.8534,0;-1,.007,0;1.2703,-.0055,0;4.3648,1.8382,0;6.1842,1.4479,0;-.0076,-1.7364,0;6.3782,-1.1569,0;1.754,-1.3155,0;.6514,3.2466,0;-.0955,3.6849,0;-.8546,2.3911,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;3.7787,.4182,0;5.4257,.2923,0;-.9965,.5069,0;-1.0035,-.493,0;-1.5,.0104,0;1.2756,.4945,0;1.265,-.5055,0;.7703,-.0002,0;3.8724,1.7515,0;4.8572,1.925,0;4.2781,2.3307,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;.2396,-2.1711,0;6.8486,-.9875,0;
Duplicates	ChEBI9244
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9244.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9244.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9244.sdf