CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13714 (11490)

Formula C₁₈H₂₆O

MW 258.4

InChIKey RNRHMQWZFJXKLZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 4.9388

PSA 20.23

MR 81.878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.70021

PM7_Total_Energy_ev -2857.84328

PM7_Electronic_Energy_ev -23345.92494

PM7_Dipole_Debye 1.62785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev 0.291

PM7_COSMO_Area_square_ang 290.43

PM7_COSMO_Volue_cubic_ang 351.59

PM7_Electron_Affinity_ev -0.291

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -4.145

PM7_Electronigativity_ev 4.145

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 1.9365447475202886

OPENEYE_Name 4,5-dimethyl-2-[(1~{R},2~{S},4~{S})-1,7,7-trimethylnorbornan-2-yl]phenol

SMILES c1c(c(cc(c1C)C)O)C2CC3CCC2(C3(C)C)C

Canonical_SMILES Oc1cc(C)c(cc1[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C

InChI 1/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3

InChI_3D 1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m0/s1

AuxInfo 1/0/N:14,15,17,18,16,7,8,1,2,9,4,5,11,3,10,6,13,12,19/E:(3,4)/rA:45cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s7;;s3s9;s7s9;s8s10;s11s12;s4;s5;s12;s13;s13;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:-3.387,1.6131,0;-4.0718,-.2715,0;-2.7417,.8424,0;-4.3715,1.4375,0;-4.7172,.4991,0;-3.0808,-.1038,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-5.0136,2.2042,0;-5.7024,.3279,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-1.9572,-1.4455,0;-3.2162,2.083,0;-4.2447,-.7407,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-5.3969,1.8832,0;-4.6302,2.5252,0;-5.3346,2.5875,0;-5.6168,-.1647,0;-5.7881,.8205,0;-6.1951,.2423,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-2.1287,-1.9152,0;

Duplicates DB13714

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13714.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13714.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13714.sdf

Formula	C₁₈H₂₆O
MW	258.4
InChIKey	RNRHMQWZFJXKLZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	4.9388
PSA	20.23
MR	81.878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.70021
PM7_Total_Energy_ev	-2857.84328
PM7_Electronic_Energy_ev	-23345.92494
PM7_Dipole_Debye	1.62785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	0.291
PM7_COSMO_Area_square_ang	290.43
PM7_COSMO_Volue_cubic_ang	351.59
PM7_Electron_Affinity_ev	-0.291
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-4.145
PM7_Electronigativity_ev	4.145
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	1.9365447475202886
OPENEYE_Name	4,5-dimethyl-2-[(1~{R},2~{S},4~{S})-1,7,7-trimethylnorbornan-2-yl]phenol
SMILES	c1c(c(cc(c1C)C)O)C2CC3CCC2(C3(C)C)C
Canonical_SMILES	Oc1cc(C)c(cc1[C@H]1C[C@H]2C([C@]1(C)CC2)(C)C)C
InChI	1/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3
InChI_3D	1S/C18H26O/c1-11-8-14(16(19)9-12(11)2)15-10-13-6-7-18(15,5)17(13,3)4/h8-9,13,15,19H,6-7,10H2,1-5H3/t13-,15+,18+/m0/s1
AuxInfo	1/0/N:14,15,17,18,16,7,8,1,2,9,4,5,11,3,10,6,13,12,19/E:(3,4)/rA:45cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2d4;d2s3;;s7;;s3s9;s7s9;s8s10;s11s12;s4;s5;s12;s13;s13;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:-3.387,1.6131,0;-4.0718,-.2715,0;-2.7417,.8424,0;-4.3715,1.4375,0;-4.7172,.4991,0;-3.0808,-.1038,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;-.4473,.4988,0;-5.0136,2.2042,0;-5.7024,.3279,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-1.9572,-1.4455,0;-3.2162,2.083,0;-4.2447,-.7407,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-5.3969,1.8832,0;-4.6302,2.5252,0;-5.3346,2.5875,0;-5.6168,-.1647,0;-5.7881,.8205,0;-6.1951,.2423,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.2445,1.1699,0;1.3358,1.8711,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-2.1287,-1.9152,0;
Duplicates	DB13714
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13714.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13714.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13714.sdf