CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100794_t0 (835)

Formula C₂₇H₄₀O₃

MW 412.61

InChIKey IIVZSHAMGAHVNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.58

logP 8.1392

PSA 54.37

MR 127.534

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.35296

PM7_Total_Energy_ev -4743.5805

PM7_Electronic_Energy_ev -38064.32219

PM7_Dipole_Debye 2.51427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.915

PM7_LUMO_Energy_ev -1.896

PM7_COSMO_Area_square_ang 520.15

PM7_COSMO_Volue_cubic_ang 564.48

PM7_Electron_Affinity_ev 1.896

PM7_Ionization_Energy_ev 9.915

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -5.9055

PM7_Electronigativity_ev 5.9055

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 4.349037317620651

OPENEYE_Name 2-heptadecyl-3-hydroxy-naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)cccc2

InChI 1/C27H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25(28)22-19-17-18-20-23(22)26(29)27(24)30/h17-20,30H,2-16,21H2,1H3

InChI_3D 1S/C27H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25(28)22-19-17-18-20-23(22)26(29)27(24)30/h17-20,30H,2-16,21H2,1H3

AuxInfo 1/0/N:11,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,1,2,3,4,12,5,6,9,7,8,10,28,29,30/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;d7;d8;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/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;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;18.1962,-8.4995,0;4.3408,-.4979,0;17.3303,-7.9994,0;5.2067,-.998,0;16.4643,-7.4993,0;6.0727,-1.4981,0;15.5983,-6.9992,0;6.9387,-1.9982,0;14.7324,-6.4991,0;7.8046,-2.4983,0;13.8664,-5.999,0;8.6706,-2.9984,0;13.0004,-5.4989,0;9.5366,-3.4985,0;12.1345,-4.9988,0;10.4025,-3.9986,0;11.2685,-4.4987,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;17.9462,-8.9325,0;18.4463,-8.0665,0;18.6292,-8.7496,0;4.5908,-.0649,0;4.0907,-.9309,0;17.5803,-7.5664,0;17.0802,-8.4324,0;5.4568,-.565,0;4.9567,-1.431,0;16.7143,-7.0663,0;16.2142,-7.9323,0;6.3228,-1.0651,0;5.8226,-1.9311,0;15.8484,-6.5662,0;15.3483,-7.4322,0;7.1887,-1.5652,0;6.6886,-2.4312,0;14.9824,-6.0661,0;14.4823,-6.9321,0;8.0547,-2.0653,0;7.5546,-2.9313,0;14.1165,-5.566,0;13.6163,-6.432,0;8.9207,-2.5654,0;8.4205,-3.4314,0;13.2505,-5.0659,0;12.7504,-5.9319,0;9.2865,-3.9315,0;9.7866,-3.0655,0;12.3845,-4.5658,0;11.8844,-5.4318,0;10.1525,-4.4316,0;10.6526,-3.5656,0;11.5186,-4.0657,0;11.0184,-4.9317,0;4.3393,2.0081,0;

Duplicates CHEMBL100794_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100794_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100794_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100794_t0.sdf

Formula	C₂₇H₄₀O₃
MW	412.61
InChIKey	IIVZSHAMGAHVNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.58
logP	8.1392
PSA	54.37
MR	127.534
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.35296
PM7_Total_Energy_ev	-4743.5805
PM7_Electronic_Energy_ev	-38064.32219
PM7_Dipole_Debye	2.51427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.915
PM7_LUMO_Energy_ev	-1.896
PM7_COSMO_Area_square_ang	520.15
PM7_COSMO_Volue_cubic_ang	564.48
PM7_Electron_Affinity_ev	1.896
PM7_Ionization_Energy_ev	9.915
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-5.9055
PM7_Electronigativity_ev	5.9055
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	4.349037317620651
OPENEYE_Name	2-heptadecyl-3-hydroxy-naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)cccc2
InChI	1/C27H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25(28)22-19-17-18-20-23(22)26(29)27(24)30/h17-20,30H,2-16,21H2,1H3
InChI_3D	1S/C27H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25(28)22-19-17-18-20-23(22)26(29)27(24)30/h17-20,30H,2-16,21H2,1H3
AuxInfo	1/0/N:11,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,1,2,3,4,12,5,6,9,7,8,10,28,29,30/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;d7;d8;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/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;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;18.1962,-8.4995,0;4.3408,-.4979,0;17.3303,-7.9994,0;5.2067,-.998,0;16.4643,-7.4993,0;6.0727,-1.4981,0;15.5983,-6.9992,0;6.9387,-1.9982,0;14.7324,-6.4991,0;7.8046,-2.4983,0;13.8664,-5.999,0;8.6706,-2.9984,0;13.0004,-5.4989,0;9.5366,-3.4985,0;12.1345,-4.9988,0;10.4025,-3.9986,0;11.2685,-4.4987,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;17.9462,-8.9325,0;18.4463,-8.0665,0;18.6292,-8.7496,0;4.5908,-.0649,0;4.0907,-.9309,0;17.5803,-7.5664,0;17.0802,-8.4324,0;5.4568,-.565,0;4.9567,-1.431,0;16.7143,-7.0663,0;16.2142,-7.9323,0;6.3228,-1.0651,0;5.8226,-1.9311,0;15.8484,-6.5662,0;15.3483,-7.4322,0;7.1887,-1.5652,0;6.6886,-2.4312,0;14.9824,-6.0661,0;14.4823,-6.9321,0;8.0547,-2.0653,0;7.5546,-2.9313,0;14.1165,-5.566,0;13.6163,-6.432,0;8.9207,-2.5654,0;8.4205,-3.4314,0;13.2505,-5.0659,0;12.7504,-5.9319,0;9.2865,-3.9315,0;9.7866,-3.0655,0;12.3845,-4.5658,0;11.8844,-5.4318,0;10.1525,-4.4316,0;10.6526,-3.5656,0;11.5186,-4.0657,0;11.0184,-4.9317,0;4.3393,2.0081,0;
Duplicates	CHEMBL100794_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100794_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100794_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100794_t0.sdf