CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00210 (142)

Formula C₂₈H₂₈O₃

MW 412.53

InChIKey LZCDAPDGXCYOEH-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.42

logP 6.6814

PSA 46.53

MR 124.605

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.46458

PM7_Total_Energy_ev -4703.48428

PM7_Electronic_Energy_ev -41938.88156

PM7_Dipole_Debye 3.82016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -1.162

PM7_COSMO_Area_square_ang 417.95

PM7_COSMO_Volue_cubic_ang 499.39

PM7_Electron_Affinity_ev 1.162

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 3.228566580585353

OPENEYE_Name 6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid

SMILES c1cc(cc2c1cc(cc2)C(=O)O)c3ccc(c(c3)C45CC6CC(C4)CC(C6)C5)OC

Canonical_SMILES COc1ccc(cc1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)c1ccc2c(c1)ccc(c2)C(=O)O

InChI 1/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)/t17-,18+,19-,28-

AuxInfo 1/1/N:28,3,1,2,5,4,6,18,19,20,7,8,9,21,22,23,24,25,26,10,12,11,13,14,15,16,17,27,29,30,31/E:(8,9,10)(14,15,16)(17,18,19)(29,30)/F:28,3,1,2,5,4,6,18,19,20,7,8,9,21,22,23,24,25,26,10,12,11,13,14,15,16,17,27,30,29,31/E:(8,9,10)(14,15,16)(17,18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;;;;s2s7;s1s8d10;s3d7;s4d9s12;s5d8;s9;s6d15;s14;;;;;;;s18s19s21;s18s20s22;s19s20s23;s15s21s22s23;;d17;s17;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s28;s30;/rC:5.3554,5.1909,0;4.55,7.7236,0;4.4683,4.7174,0;1.8817,5.2967,0;5.433,8.2032,0;.997,4.8195,0;3.6419,6.2441,0;6.2621,6.6681,0;2.7053,3.7696,0;4.5212,6.7239,0;5.3773,6.1962,0;3.6115,5.2441,0;2.7314,4.7693,0;6.2891,7.6754,0;1.8206,3.2925,0;.9619,3.815,0;7.1687,8.1512,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-.7694,3.8651,0;7.1965,9.1508,0;8.0205,7.6273,0;.0818,3.3403,0;5.7814,4.9291,0;4.124,7.9853,0;4.4531,4.2176,0;1.8969,5.7965,0;5.4467,8.703,0;.5722,5.0832,0;3.2159,6.5058,0;6.6874,6.4052,0;3.1313,3.5078,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-.507,4.2907,0;-1.0318,3.4395,0;-1.195,4.1276,0;8.4603,7.8652,0;

Duplicates DB00210

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00210.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00210.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00210.sdf

Formula	C₂₈H₂₈O₃
MW	412.53
InChIKey	LZCDAPDGXCYOEH-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.42
logP	6.6814
PSA	46.53
MR	124.605
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.46458
PM7_Total_Energy_ev	-4703.48428
PM7_Electronic_Energy_ev	-41938.88156
PM7_Dipole_Debye	3.82016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-1.162
PM7_COSMO_Area_square_ang	417.95
PM7_COSMO_Volue_cubic_ang	499.39
PM7_Electron_Affinity_ev	1.162
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	3.228566580585353
OPENEYE_Name	6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid
SMILES	c1cc(cc2c1cc(cc2)C(=O)O)c3ccc(c(c3)C45CC6CC(C4)CC(C6)C5)OC
Canonical_SMILES	COc1ccc(cc1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)c1ccc2c(c1)ccc(c2)C(=O)O
InChI	1/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)/t17-,18+,19-,28-
AuxInfo	1/1/N:28,3,1,2,5,4,6,18,19,20,7,8,9,21,22,23,24,25,26,10,12,11,13,14,15,16,17,27,29,30,31/E:(8,9,10)(14,15,16)(17,18,19)(29,30)/F:28,3,1,2,5,4,6,18,19,20,7,8,9,21,22,23,24,25,26,10,12,11,13,14,15,16,17,27,30,29,31/E:(8,9,10)(14,15,16)(17,18,19)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;d4;;;;s2s7;s1s8d10;s3d7;s4d9s12;s5d8;s9;s6d15;s14;;;;;;;s18s19s21;s18s20s22;s19s20s23;s15s21s22s23;;d17;s17;s16s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s28;s30;/rC:5.3554,5.1909,0;4.55,7.7236,0;4.4683,4.7174,0;1.8817,5.2967,0;5.433,8.2032,0;.997,4.8195,0;3.6419,6.2441,0;6.2621,6.6681,0;2.7053,3.7696,0;4.5212,6.7239,0;5.3773,6.1962,0;3.6115,5.2441,0;2.7314,4.7693,0;6.2891,7.6754,0;1.8206,3.2925,0;.9619,3.815,0;7.1687,8.1512,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-.7694,3.8651,0;7.1965,9.1508,0;8.0205,7.6273,0;.0818,3.3403,0;5.7814,4.9291,0;4.124,7.9853,0;4.4531,4.2176,0;1.8969,5.7965,0;5.4467,8.703,0;.5722,5.0832,0;3.2159,6.5058,0;6.6874,6.4052,0;3.1313,3.5078,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;-.507,4.2907,0;-1.0318,3.4395,0;-1.195,4.1276,0;8.4603,7.8652,0;
Duplicates	DB00210
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00210.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00210.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00210.sdf