CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111702 (12777)

Formula C₂₇H₃₄O₅

MW 438.56

InChIKey OZYPBNOVYCOQTG-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.06

logP 6.8526

PSA 72.83

MR 127.675

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.76542

PM7_Total_Energy_ev -5253.52357

PM7_Electronic_Energy_ev -49346.30151

PM7_Dipole_Debye 1.40314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -0.805

PM7_COSMO_Area_square_ang 456.18

PM7_COSMO_Volue_cubic_ang 557.47

PM7_Electron_Affinity_ev 0.805

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 2.900400124069479

OPENEYE_Name 1-acetoxy-3-(1,1-dimethylheptyl)-6,6-dimethyl-benzo[c]chromene-9-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)-c3c(cc(cc3OC(=O)C)C(C)(C)CCCCCC)OC2(C)C

Canonical_SMILES CCCCCCC(c1cc(OC(=O)C)c2c(c1)OC(c1c2cc(cc1)C(=O)O)(C)C)(C)C

InChI 1/C27H34O5/c1-7-8-9-10-13-26(3,4)19-15-22(31-17(2)28)24-20-14-18(25(29)30)11-12-21(20)27(5,6)32-23(24)16-19/h11-12,14-16H,7-10,13H2,1-6H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H34O5/c1-7-8-9-10-13-26(3,4)19-15-22(31-17(2)28)24-20-14-18(25(29)30)11-12-21(20)27(5,6)32-23(24)16-19/h11-12,14-16H,7-10,13H2,1-6H3,(H,29,30)

AuxInfo 1/1/N:19,16,20,21,17,18,22,23,24,25,1,2,26,3,5,4,14,8,10,6,9,12,11,7,13,27,15,29,28,31,32,30/E:(3,4)(5,6)(29,30)/F:19,16,20,21,17,18,22,23,24,25,1,2,26,3,5,4,14,8,10,6,9,12,11,7,13,27,15,29,31,28,32,30/E:(3,4)(5,6)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d3;s2d6;d4s5;s4d7;d5s7;s8;;s9;s14;s15;s15;;;;s19;s22;s23;s24;s25;s10s20s21s26;d13;d14;s11s15;s13;s12s14;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/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;-3.1705,-3.237,0;-2.0126,1.7601,0;-4.1705,-3.2328,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-5.9996,6.0343,0;-6.0483,-.9655,0;-7.0414,.0414,0;-6.0066,5.0343,0;-6.0136,4.0344,0;-6.0205,3.0344,0;-6.0275,2.0344,0;-6.0344,1.0344,0;-6.0414,.0345,0;-.5158,-2.6074,0;-2.6741,-4.1051,0;-3.0211,1.761,0;.9878,-1.7476,0;-2.6669,-2.3731,0;.5,-.0019,0;-.2525,1.3136,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-4.1684,-2.7328,0;-4.1726,-3.7328,0;-4.6705,-3.2308,0;-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;-6.4996,6.0378,0;-5.4997,6.0308,0;-5.9962,6.5343,0;-5.5483,-.969,0;-6.5483,-.962,0;-6.0518,-1.4655,0;-7.0448,-.4586,0;-7.0379,.5414,0;-7.5413,.0449,0;-5.5066,5.0309,0;-6.5066,5.0378,0;-5.5136,4.0309,0;-6.5135,4.0378,0;-5.5205,3.0309,0;-6.5205,3.0379,0;-5.5275,2.0309,0;-6.5275,2.0379,0;-5.5344,1.031,0;-6.5344,1.0379,0;1.236,-2.1817,0;

Duplicates CHEMBL111702

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111702.sdf

Formula	C₂₇H₃₄O₅
MW	438.56
InChIKey	OZYPBNOVYCOQTG-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.06
logP	6.8526
PSA	72.83
MR	127.675
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.76542
PM7_Total_Energy_ev	-5253.52357
PM7_Electronic_Energy_ev	-49346.30151
PM7_Dipole_Debye	1.40314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-0.805
PM7_COSMO_Area_square_ang	456.18
PM7_COSMO_Volue_cubic_ang	557.47
PM7_Electron_Affinity_ev	0.805
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	2.900400124069479
OPENEYE_Name	1-acetoxy-3-(1,1-dimethylheptyl)-6,6-dimethyl-benzo[c]chromene-9-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)-c3c(cc(cc3OC(=O)C)C(C)(C)CCCCCC)OC2(C)C
Canonical_SMILES	CCCCCCC(c1cc(OC(=O)C)c2c(c1)OC(c1c2cc(cc1)C(=O)O)(C)C)(C)C
InChI	1/C27H34O5/c1-7-8-9-10-13-26(3,4)19-15-22(31-17(2)28)24-20-14-18(25(29)30)11-12-21(20)27(5,6)32-23(24)16-19/h11-12,14-16H,7-10,13H2,1-6H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H34O5/c1-7-8-9-10-13-26(3,4)19-15-22(31-17(2)28)24-20-14-18(25(29)30)11-12-21(20)27(5,6)32-23(24)16-19/h11-12,14-16H,7-10,13H2,1-6H3,(H,29,30)
AuxInfo	1/1/N:19,16,20,21,17,18,22,23,24,25,1,2,26,3,5,4,14,8,10,6,9,12,11,7,13,27,15,29,28,31,32,30/E:(3,4)(5,6)(29,30)/F:19,16,20,21,17,18,22,23,24,25,1,2,26,3,5,4,14,8,10,6,9,12,11,7,13,27,15,29,31,28,32,30/E:(3,4)(5,6)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d3;s2d6;d4s5;s4d7;d5s7;s8;;s9;s14;s15;s15;;;;s19;s22;s23;s24;s25;s10s20s21s26;d13;d14;s11s15;s13;s12s14;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/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;-3.1705,-3.237,0;-2.0126,1.7601,0;-4.1705,-3.2328,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-5.9996,6.0343,0;-6.0483,-.9655,0;-7.0414,.0414,0;-6.0066,5.0343,0;-6.0136,4.0344,0;-6.0205,3.0344,0;-6.0275,2.0344,0;-6.0344,1.0344,0;-6.0414,.0345,0;-.5158,-2.6074,0;-2.6741,-4.1051,0;-3.0211,1.761,0;.9878,-1.7476,0;-2.6669,-2.3731,0;.5,-.0019,0;-.2525,1.3136,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-4.1684,-2.7328,0;-4.1726,-3.7328,0;-4.6705,-3.2308,0;-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;-6.4996,6.0378,0;-5.4997,6.0308,0;-5.9962,6.5343,0;-5.5483,-.969,0;-6.5483,-.962,0;-6.0518,-1.4655,0;-7.0448,-.4586,0;-7.0379,.5414,0;-7.5413,.0449,0;-5.5066,5.0309,0;-6.5066,5.0378,0;-5.5136,4.0309,0;-6.5135,4.0378,0;-5.5205,3.0309,0;-6.5205,3.0379,0;-5.5275,2.0309,0;-6.5275,2.0379,0;-5.5344,1.031,0;-6.5344,1.0379,0;1.236,-2.1817,0;
Duplicates	CHEMBL111702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111702.sdf