CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181364 (96940)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey SGKBPTZDIUXCMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.6814

PSA 37.3

MR 93.9578

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.18366

PM7_Total_Energy_ev -3479.60683

PM7_Electronic_Energy_ev -30333.85953

PM7_Dipole_Debye 2.7902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.533

PM7_LUMO_Energy_ev 0.063

PM7_COSMO_Area_square_ang 332.37

PM7_COSMO_Volue_cubic_ang 421.64

PM7_Electron_Affinity_ev -0.063

PM7_Ionization_Energy_ev 9.533

PM7_Energy_Gap_ev 9.596

PM7_Global_Hardness_ev 4.798

PM7_Global_Softness_ev 0.20842017507294705

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.1995

PM7_Electrophilicity_ev 2.3364136098374324

OPENEYE_Name (4~{S},4~{a}~{R},8~{a}~{S})-4-[(3~{R})-3-hydroxy-3-methyl-pent-4-enyl]-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydro-4~{H}-naphthalen-1-one

SMILES C1=C(C(C2(CCCC(C2C1=O)(C)C)C)CCC(C=C)(C)O)C

Canonical_SMILES C=C[C@@](CC[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C)(O)C

InChI 1/C20H32O2/c1-7-19(5,22)12-9-15-14(2)13-16(21)17-18(3,4)10-8-11-20(15,17)6/h7,13,15,17,22H,1,8-12H2,2-6H3

InChI_3D 1S/C20H32O2/c1-7-19(5,22)12-9-15-14(2)13-16(21)17-18(3,4)10-8-11-20(15,17)6/h7,13,15,17,22H,1,8-12H2,2-6H3/t15-,17-,19-,20+/m0/s1

AuxInfo 1/0/N:4,13,15,16,17,14,5,6,18,8,7,19,1,2,9,3,10,12,20,11,21,22/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;s6;s2;s3;s7s9s10;s8s10;s2;s11;s12;s12;;s9;s18;s5s17s19;d3;s20;s1;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:0,-1.0057,0;;.8679,-1.5035,0;2.2114,4.4309,0;2.0359,3.4465,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;2.6038,-1.5046,0;-.8675,.4975,0;2.6037,-.4968,0;3.7279,-2.8458,0;1.9613,-2.2709,0;3.445,3.567,0;1.5122,1.2726,0;2.1564,2.0374,0;2.8007,2.8022,0;.8676,-2.5035,0;3.5655,2.1579,0;-.4327,-1.2563,0;1.829,4.7531,0;2.6816,4.601,0;1.5657,3.2764,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.9672,-.9165,0;3.6455,-1.4734,0;.5458,.8902,0;1.3044,-.7552,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;2.3553,-.9307,0;2.8521,-.0629,0;3.0376,-.7452,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.229,0;2.3444,-2.5921,0;1.5781,-1.9496,0;1.64,-2.654,0;3.0626,3.8891,0;3.8274,3.2449,0;3.7671,3.9494,0;1.1298,1.5947,0;1.8946,.9505,0;1.774,2.3595,0;2.5388,1.7153,0;4.0357,2.3281,0;

Duplicates ChEBI181364

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181364.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181364.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181364.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	SGKBPTZDIUXCMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.6814
PSA	37.3
MR	93.9578
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.18366
PM7_Total_Energy_ev	-3479.60683
PM7_Electronic_Energy_ev	-30333.85953
PM7_Dipole_Debye	2.7902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.533
PM7_LUMO_Energy_ev	0.063
PM7_COSMO_Area_square_ang	332.37
PM7_COSMO_Volue_cubic_ang	421.64
PM7_Electron_Affinity_ev	-0.063
PM7_Ionization_Energy_ev	9.533
PM7_Energy_Gap_ev	9.596
PM7_Global_Hardness_ev	4.798
PM7_Global_Softness_ev	0.20842017507294705
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.1995
PM7_Electrophilicity_ev	2.3364136098374324
OPENEYE_Name	(4~{S},4~{a}~{R},8~{a}~{S})-4-[(3~{R})-3-hydroxy-3-methyl-pent-4-enyl]-3,4~{a},8,8-tetramethyl-5,6,7,8~{a}-tetrahydro-4~{H}-naphthalen-1-one
SMILES	C1=C(C(C2(CCCC(C2C1=O)(C)C)C)CCC(C=C)(C)O)C
Canonical_SMILES	C=C[C@@](CC[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C)(O)C
InChI	1/C20H32O2/c1-7-19(5,22)12-9-15-14(2)13-16(21)17-18(3,4)10-8-11-20(15,17)6/h7,13,15,17,22H,1,8-12H2,2-6H3
InChI_3D	1S/C20H32O2/c1-7-19(5,22)12-9-15-14(2)13-16(21)17-18(3,4)10-8-11-20(15,17)6/h7,13,15,17,22H,1,8-12H2,2-6H3/t15-,17-,19-,20+/m0/s1
AuxInfo	1/0/N:4,13,15,16,17,14,5,6,18,8,7,19,1,2,9,3,10,12,20,11,21,22/E:(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;s6;s2;s3;s7s9s10;s8s10;s2;s11;s12;s12;;s9;s18;s5s17s19;d3;s20;s1;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s22;/rC:0,-1.0057,0;;.8679,-1.5035,0;2.2114,4.4309,0;2.0359,3.4465,0;3.4735,.0022,0;2.6012,.5067,0;3.4748,-1.0035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;2.6038,-1.5046,0;-.8675,.4975,0;2.6037,-.4968,0;3.7279,-2.8458,0;1.9613,-2.2709,0;3.445,3.567,0;1.5122,1.2726,0;2.1564,2.0374,0;2.8007,2.8022,0;.8676,-2.5035,0;3.5655,2.1579,0;-.4327,-1.2563,0;1.829,4.7531,0;2.6816,4.601,0;1.5657,3.2764,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;3.9672,-.9165,0;3.6455,-1.4734,0;.5458,.8902,0;1.3044,-.7552,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;2.3553,-.9307,0;2.8521,-.0629,0;3.0376,-.7452,0;4.1111,-2.5247,0;3.3447,-3.167,0;4.0491,-3.229,0;2.3444,-2.5921,0;1.5781,-1.9496,0;1.64,-2.654,0;3.0626,3.8891,0;3.8274,3.2449,0;3.7671,3.9494,0;1.1298,1.5947,0;1.8946,.9505,0;1.774,2.3595,0;2.5388,1.7153,0;4.0357,2.3281,0;
Duplicates	ChEBI181364
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181364.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181364.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181364.sdf