CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12112 (9849)

Formula C₂₂H₃₂O₂

MW 328.49

InChIKey QGNJRVVDBSJHIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.46

logP 6.0811

PSA 26.3

MR 104.409

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.08777

PM7_Total_Energy_ev -3724.6812

PM7_Electronic_Energy_ev -29376.27643

PM7_Dipole_Debye 3.52415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 413.79

PM7_COSMO_Volue_cubic_ang 462.12

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 7.764

PM7_Global_Hardness_ev 3.882

PM7_Global_Softness_ev 0.2575991756826378

PM7_Chemical_Potential_ev -4.464

PM7_Electronigativity_ev 4.464

PM7_Back_Donation_Energy_ev -0.9705

PM7_Electrophilicity_ev 2.566627511591963

OPENEYE_Name [(2~{E},4~{E},6~{Z},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C

Canonical_SMILES CC(=O)OC/C=C(/C=C/C=C(C=CC1=C(C)CCCC1(C)C)/C)C

InChI 1/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3

InChI_3D 1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9-,18-14+

AuxInfo 1/0/N:17,18,16,19,20,21,5,13,7,6,12,4,3,8,14,22,9,10,2,11,1,15,23,24/E:(5,6)/rA:56nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;;s2;s12;s13;s1s14;s2;s9;s10;s11;s15;s15;s8;d11;s11s22;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-8.6559,-5.01,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-9.5212,-5.5113,0;-2.7195,.8296,0;-2.34,2.6473,0;-7.7921,-3.5088,0;-7.7892,-5.5088,0;-8.6574,-4.01,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-6.4934,-3.2569,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-8.0444,-1.9422,0;-7.5456,-1.0754,0;-8.2284,-1.2594,0;-9.2706,-5.944,0;-9.7719,-5.0787,0;-9.9539,-5.7619,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-8.0427,-3.0761,0;-7.5415,-3.9414,0;

Duplicates DB12112

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12112.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12112.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12112.sdf

Formula	C₂₂H₃₂O₂
MW	328.49
InChIKey	QGNJRVVDBSJHIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.46
logP	6.0811
PSA	26.3
MR	104.409
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.08777
PM7_Total_Energy_ev	-3724.6812
PM7_Electronic_Energy_ev	-29376.27643
PM7_Dipole_Debye	3.52415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	413.79
PM7_COSMO_Volue_cubic_ang	462.12
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	7.764
PM7_Global_Hardness_ev	3.882
PM7_Global_Softness_ev	0.2575991756826378
PM7_Chemical_Potential_ev	-4.464
PM7_Electronigativity_ev	4.464
PM7_Back_Donation_Energy_ev	-0.9705
PM7_Electrophilicity_ev	2.566627511591963
OPENEYE_Name	[(2~{E},4~{E},6~{Z},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C
Canonical_SMILES	CC(=O)OC/C=C(/C=C/C=C(C=CC1=C(C)CCCC1(C)C)/C)C
InChI	1/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3
InChI_3D	1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9-,18-14+
AuxInfo	1/0/N:17,18,16,19,20,21,5,13,7,6,12,4,3,8,14,22,9,10,2,11,1,15,23,24/E:(5,6)/rA:56nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;;s2;s12;s13;s1s14;s2;s9;s10;s11;s15;s15;s8;d11;s11s22;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-8.6559,-5.01,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-9.5212,-5.5113,0;-2.7195,.8296,0;-2.34,2.6473,0;-7.7921,-3.5088,0;-7.7892,-5.5088,0;-8.6574,-4.01,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-6.4934,-3.2569,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-8.0444,-1.9422,0;-7.5456,-1.0754,0;-8.2284,-1.2594,0;-9.2706,-5.944,0;-9.7719,-5.0787,0;-9.9539,-5.7619,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-8.0427,-3.0761,0;-7.5415,-3.9414,0;
Duplicates	DB12112
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12112.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12112.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12112.sdf