CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107998_s0 (8561)

Formula C₂₆H₂₄ClNO₂

MW 417.93

InChIKey QHPLLVOQIJWVSH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.63

logP 7.2428

PSA 30.49

MR 127.081

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.85355

PM7_Total_Energy_ev -4560.27869

PM7_Electronic_Energy_ev -41039.80438

PM7_Dipole_Debye 2.45543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.882

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 411.27

PM7_COSMO_Volue_cubic_ang 497.28

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 7.882

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -4.1355

PM7_Electronigativity_ev 4.1355

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 2.2824449819831845

OPENEYE_Name (5~{S})-5-(4-chlorophenyl)-9-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline

SMILES c1cc2c(c3c1-c4cc(ccc4OC3c5ccc(cc5)Cl)OC)C(=CC(N2)(C)C)C

Canonical_SMILES COc1ccc2c(c1)c1ccc3c(c1[C@@H](O2)c1ccc(cc1)Cl)C(=CC(N3)(C)C)C

InChI 1/C26H24ClNO2/c1-15-14-26(2,3)28-21-11-10-19-20-13-18(29-4)9-12-22(20)30-25(24(19)23(15)21)16-5-7-17(27)8-6-16/h5-14,25,28H,1-4H3

InChI_3D 1S/C26H24ClNO2/c1-15-14-26(2,3)28-21-11-10-19-20-13-18(29-4)9-12-22(20)30-25(24(19)23(15)21)16-5-7-17(27)8-6-16/h5-14,25,28H,1-4H3/t25-/m0/s1

AuxInfo 1/0/N:23,24,25,26,2,3,7,8,6,1,4,5,9,19,20,13,18,17,10,11,15,16,12,14,21,22,30,27,29,28/E:(2,3)(5,6)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d5;d2;s3;;s1;s9s10;;s2d3;d10s12;s4d12;s5d11;s6d9;s7d8;;s12d19;s13s14;s19;s20;s22;s22;;s15s22;s16s21;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;/rC:2.6175,2.5304,0;5.104,-1.7979,0;3.4764,-2.3991,0;3.4803,3.0415,0;.8777,-.5071,0;;5.4522,-2.7409,0;3.8247,-3.342,0;.8755,1.5228,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3646,1.54,0;4.1178,-1.6318,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;.0014,1.016,0;4.8144,-3.5177,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;-1.7307,1.0156,0;5.2235,3.0515,0;2.6335,-.4996,0;-.8647,1.5158,0;5.1609,-4.4557,0;2.182,2.776,0;5.423,-1.4129,0;2.9838,-2.3139,0;3.4748,3.5415,0;.8788,-1.0071,0;-.4332,-.2496,0;5.9453,-2.8239,0;3.504,-3.7256,0;.874,2.0228,0;6.5385,1.3024,0;4.0033,.1003,0;5.7407,.0453,0;4.7407,.0404,0;5.2431,-.4572,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;7.9038,2.7629,0;7.7387,1.7766,0;8.3144,2.1872,0;-1.4806,.5827,0;-1.9807,1.4486,0;-2.1636,.7655,0;5.2195,3.5515,0;

Duplicates CHEMBL107998_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107998_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107998_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107998_s0.sdf

Formula	C₂₆H₂₄ClNO₂
MW	417.93
InChIKey	QHPLLVOQIJWVSH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.63
logP	7.2428
PSA	30.49
MR	127.081
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.85355
PM7_Total_Energy_ev	-4560.27869
PM7_Electronic_Energy_ev	-41039.80438
PM7_Dipole_Debye	2.45543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.882
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	411.27
PM7_COSMO_Volue_cubic_ang	497.28
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	7.882
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-4.1355
PM7_Electronigativity_ev	4.1355
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	2.2824449819831845
OPENEYE_Name	(5~{S})-5-(4-chlorophenyl)-9-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILES	c1cc2c(c3c1-c4cc(ccc4OC3c5ccc(cc5)Cl)OC)C(=CC(N2)(C)C)C
Canonical_SMILES	COc1ccc2c(c1)c1ccc3c(c1[C@@H](O2)c1ccc(cc1)Cl)C(=CC(N3)(C)C)C
InChI	1/C26H24ClNO2/c1-15-14-26(2,3)28-21-11-10-19-20-13-18(29-4)9-12-22(20)30-25(24(19)23(15)21)16-5-7-17(27)8-6-16/h5-14,25,28H,1-4H3
InChI_3D	1S/C26H24ClNO2/c1-15-14-26(2,3)28-21-11-10-19-20-13-18(29-4)9-12-22(20)30-25(24(19)23(15)21)16-5-7-17(27)8-6-16/h5-14,25,28H,1-4H3/t25-/m0/s1
AuxInfo	1/0/N:23,24,25,26,2,3,7,8,6,1,4,5,9,19,20,13,18,17,10,11,15,16,12,14,21,22,30,27,29,28/E:(2,3)(5,6)(7,8)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;d5;d2;s3;;s1;s9s10;;s2d3;d10s12;s4d12;s5d11;s6d9;s7d8;;s12d19;s13s14;s19;s20;s22;s22;;s15s22;s16s21;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;/rC:2.6175,2.5304,0;5.104,-1.7979,0;3.4764,-2.3991,0;3.4803,3.0415,0;.8777,-.5071,0;;5.4522,-2.7409,0;3.8247,-3.342,0;.8755,1.5228,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3646,1.54,0;4.1178,-1.6318,0;3.5013,1.0306,0;4.3609,2.5455,0;1.755,.0051,0;.0014,1.016,0;4.8144,-3.5177,0;6.1038,1.5495,0;5.2358,1.0428,0;3.5115,.0098,0;6.0953,2.5587,0;5.2407,.0428,0;6.6792,4.2084,0;7.8213,2.2697,0;-1.7307,1.0156,0;5.2235,3.0515,0;2.6335,-.4996,0;-.8647,1.5158,0;5.1609,-4.4557,0;2.182,2.776,0;5.423,-1.4129,0;2.9838,-2.3139,0;3.4748,3.5415,0;.8788,-1.0071,0;-.4332,-.2496,0;5.9453,-2.8239,0;3.504,-3.7256,0;.874,2.0228,0;6.5385,1.3024,0;4.0033,.1003,0;5.7407,.0453,0;4.7407,.0404,0;5.2431,-.4572,0;6.2079,4.3752,0;7.1506,4.0416,0;6.846,4.6798,0;7.9038,2.7629,0;7.7387,1.7766,0;8.3144,2.1872,0;-1.4806,.5827,0;-1.9807,1.4486,0;-2.1636,.7655,0;5.2195,3.5515,0;
Duplicates	CHEMBL107998_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107998_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107998_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107998_s0.sdf