CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109692 (10432)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey RUDAUXBQLBAKOW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 5.1176

PSA 66.76

MR 99.0883

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.10699

PM7_Total_Energy_ev -4085.77087

PM7_Electronic_Energy_ev -31855.10575

PM7_Dipole_Debye 3.13244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 373.6

PM7_COSMO_Volue_cubic_ang 420.31

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.7964510429447853

OPENEYE_Name 1-hydroxy-6,6-dimethyl-3-pentyl-benzo[c]chromene-9-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)-c3c(cc(cc3O)CCCCC)OC2(C)C

Canonical_SMILES CCCCCc1cc(O)c2c(c1)OC(c1c2cc(cc1)C(=O)O)(C)C

InChI 1/C21H24O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8-12,22H,4-7H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H24O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8-12,22H,4-7H2,1-3H3,(H,23,24)

AuxInfo 1/1/N:17,15,16,19,21,20,18,1,2,5,4,3,10,8,6,9,12,11,7,13,14,24,22,25,23/E:(2,3)(23,24)/F:17,15,16,19,21,20,18,1,2,5,4,3,10,8,6,9,12,11,7,13,14,24,25,22,23/E:(2,3)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d3;s2d6;d4s5;s4d7;d5s7;s8;s9;s14;s14;;s10;s17;s18;s19s20;d13;s11s14;s12;s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:;-.5031,.8809,0;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-.5086,-.8754,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-.0122,-1.7435,0;-2.0126,1.7601,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.8192,-3.9602,0;-6.7914,.0397,0;-6.8122,-2.9603,0;-6.7983,-.9603,0;-6.8053,-1.9603,0;-.5158,-2.6074,0;-3.0211,1.761,0;-3.0392,-1.722,0;.9878,-1.7476,0;.5,-.0019,0;-.2525,1.3136,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-6.3192,-3.9637,0;-7.3192,-3.9568,0;-6.8227,-4.4602,0;-7.2913,.0431,0;-6.7879,.5397,0;-7.3122,-2.9568,0;-6.3122,-2.9637,0;-6.2983,-.9638,0;-7.2983,-.9568,0;-7.3053,-1.9568,0;-6.3053,-1.9638,0;-3.291,-2.154,0;1.236,-2.1817,0;

Duplicates CHEMBL109692

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109692.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109692.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109692.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	RUDAUXBQLBAKOW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	5.1176
PSA	66.76
MR	99.0883
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.10699
PM7_Total_Energy_ev	-4085.77087
PM7_Electronic_Energy_ev	-31855.10575
PM7_Dipole_Debye	3.13244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	373.6
PM7_COSMO_Volue_cubic_ang	420.31
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.7964510429447853
OPENEYE_Name	1-hydroxy-6,6-dimethyl-3-pentyl-benzo[c]chromene-9-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)-c3c(cc(cc3O)CCCCC)OC2(C)C
Canonical_SMILES	CCCCCc1cc(O)c2c(c1)OC(c1c2cc(cc1)C(=O)O)(C)C
InChI	1/C21H24O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8-12,22H,4-7H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H24O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8-12,22H,4-7H2,1-3H3,(H,23,24)
AuxInfo	1/1/N:17,15,16,19,21,20,18,1,2,5,4,3,10,8,6,9,12,11,7,13,14,24,22,25,23/E:(2,3)(23,24)/F:17,15,16,19,21,20,18,1,2,5,4,3,10,8,6,9,12,11,7,13,14,24,25,22,23/E:(2,3)/rA:49nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d3;s2d6;d4s5;s4d7;d5s7;s8;s9;s14;s14;;s10;s17;s18;s19s20;d13;s11s14;s12;s13;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;/rC:;-.5031,.8809,0;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-.5086,-.8754,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-.0122,-1.7435,0;-2.0126,1.7601,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.8192,-3.9602,0;-6.7914,.0397,0;-6.8122,-2.9603,0;-6.7983,-.9603,0;-6.8053,-1.9603,0;-.5158,-2.6074,0;-3.0211,1.761,0;-3.0392,-1.722,0;.9878,-1.7476,0;.5,-.0019,0;-.2525,1.3136,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-6.3192,-3.9637,0;-7.3192,-3.9568,0;-6.8227,-4.4602,0;-7.2913,.0431,0;-6.7879,.5397,0;-7.3122,-2.9568,0;-6.3122,-2.9637,0;-6.2983,-.9638,0;-7.2983,-.9568,0;-7.3053,-1.9568,0;-6.3053,-1.9638,0;-3.291,-2.154,0;1.236,-2.1817,0;
Duplicates	CHEMBL109692
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109692.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109692.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109692.sdf