CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12316 (10072)

Formula C₂₀H₂₂O₂

MW 294.39

InChIKey PPGNMFUMZSAZCW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.9397

PSA 37.3

MR 92.6118

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.73267

PM7_Total_Energy_ev -3343.66243

PM7_Electronic_Energy_ev -25197.87952

PM7_Dipole_Debye 4.13545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 337.05

PM7_COSMO_Volue_cubic_ang 392.55

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.7625

PM7_Electronigativity_ev 4.7625

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.7495946478361013

OPENEYE_Name (2~{E},4~{E},6~{Z},8~{E})-3,7-dimethyl-8-tetralin-1-ylidene-octa-2,4,6-trienoic acid

SMILES c1ccc2c(c1)C(=CC(=CC=CC(=CC(=O)O)C)C)CCC2

Canonical_SMILES C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/1CCCc2c1cccc2

InChI 1/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+

AuxInfo 1/1/N:19,20,2,1,9,18,11,10,4,16,17,3,8,12,13,14,6,7,5,15,21,22/E:(21,22)/F:19,20,2,1,9,18,11,10,4,16,17,3,8,12,13,14,6,7,5,15,22,21/rA:44nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;;w9;s9;;s8w11;s10w12;s12;s6;s7;s16s17;s13;s14;d15;s15;s1;s2;s3;s4;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6036,-2.2489,0;2.6034,-4.2489,0;2.6032,-5.2489,0;3.4694,-3.749,0;3.4691,-6.749,0;3.4696,-2.749,0;3.4692,-5.749,0;2.603,-7.2489,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3356,-2.2491,0;4.3353,-5.2491,0;1.737,-6.7488,0;2.6029,-8.2489,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.1706,-2.4988,0;2.1704,-3.9988,0;2.1702,-5.4988,0;3.9024,-3.9991,0;3.9021,-6.9991,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;4.0857,-1.8161,0;4.5856,-2.6821,0;4.7687,-1.9992,0;4.5852,-5.6821,0;4.0853,-4.8161,0;4.7683,-4.9992,0;2.1698,-8.4988,0;

Duplicates DB12316

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12316.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12316.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12316.sdf

Formula	C₂₀H₂₂O₂
MW	294.39
InChIKey	PPGNMFUMZSAZCW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.9397
PSA	37.3
MR	92.6118
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.73267
PM7_Total_Energy_ev	-3343.66243
PM7_Electronic_Energy_ev	-25197.87952
PM7_Dipole_Debye	4.13545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	337.05
PM7_COSMO_Volue_cubic_ang	392.55
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.7625
PM7_Electronigativity_ev	4.7625
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.7495946478361013
OPENEYE_Name	(2~{E},4~{E},6~{Z},8~{E})-3,7-dimethyl-8-tetralin-1-ylidene-octa-2,4,6-trienoic acid
SMILES	c1ccc2c(c1)C(=CC(=CC=CC(=CC(=O)O)C)C)CCC2
Canonical_SMILES	C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/1CCCc2c1cccc2
InChI	1/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
AuxInfo	1/1/N:19,20,2,1,9,18,11,10,4,16,17,3,8,12,13,14,6,7,5,15,21,22/E:(21,22)/F:19,20,2,1,9,18,11,10,4,16,17,3,8,12,13,14,6,7,5,15,22,21/rA:44nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;w7;;w9;s9;;s8w11;s10w12;s12;s6;s7;s16s17;s13;s14;d15;s15;s1;s2;s3;s4;s8;s9;s10;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6036,-2.2489,0;2.6034,-4.2489,0;2.6032,-5.2489,0;3.4694,-3.749,0;3.4691,-6.749,0;3.4696,-2.749,0;3.4692,-5.749,0;2.603,-7.2489,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3356,-2.2491,0;4.3353,-5.2491,0;1.737,-6.7488,0;2.6029,-8.2489,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.1706,-2.4988,0;2.1704,-3.9988,0;2.1702,-5.4988,0;3.9024,-3.9991,0;3.9021,-6.9991,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;4.0857,-1.8161,0;4.5856,-2.6821,0;4.7687,-1.9992,0;4.5852,-5.6821,0;4.0853,-4.8161,0;4.7683,-4.9992,0;2.1698,-8.4988,0;
Duplicates	DB12316
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12316.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12316.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12316.sdf