CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104183_s0 (4326)

Formula C₂₅H₂₁Cl₂NO

MW 422.35

InChIKey YTMMXBWUMWUPPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.39

logP 7.8876

PSA 21.26

MR 125.599

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.79157

PM7_Total_Energy_ev -4369.02296

PM7_Electronic_Energy_ev -38751.48667

PM7_Dipole_Debye 5.56637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.046

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 399.52

PM7_COSMO_Volue_cubic_ang 487.21

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 8.046

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -4.3075

PM7_Electronigativity_ev 4.3075

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 2.481550922830012

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

SMILES c1cc(cc(c1)Cl)C2c3c(ccc4c3C(=CC(N4)(C)C)C)-c5cc(ccc5O2)Cl

Canonical_SMILES Clc1cccc(c1)[C@H]1Oc2ccc(cc2c2c1c1C(=CC(Nc1cc2)(C)C)C)Cl

InChI 1/C25H21Cl2NO/c1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h4-13,24,28H,1-3H3

InChI_3D 1S/C25H21Cl2NO/c1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h4-13,24,28H,1-3H3/t24-/m1/s1

AuxInfo 1/0/N:23,24,25,1,3,6,7,2,4,5,9,8,19,20,13,18,17,10,11,15,16,12,14,21,22,29,28,26,27/E:(2,3)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;d5;;;s2;s8s10;;s3d9;d10s12;s4d12;s5d11;s7d8;d6s9;;s12d19;s13s14;s19;s20;s22;s22;s15s22;s16s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:3.8222,-3.3414,0;2.6175,2.5304,0;3.4798,-2.4018,0;3.4803,3.0415,0;.8777,-.5071,0;4.8127,-3.5127,0;;.8755,1.5228,0;5.1083,-1.8031,0;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;5.4608,-2.7444,0;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;5.2235,3.0515,0;2.6335,-.4996,0;-.8647,1.5158,0;6.4462,-2.9148,0;3.5015,-3.725,0;2.182,2.776,0;2.9871,-2.3166,0;3.4748,3.5415,0;.8788,-1.0071,0;4.9839,-3.9825,0;-.4332,-.2496,0;.874,2.0228,0;5.4273,-1.4181,0;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;5.2195,3.5515,0;

Duplicates CHEMBL104183_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104183_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104183_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104183_s0.sdf

Formula	C₂₅H₂₁Cl₂NO
MW	422.35
InChIKey	YTMMXBWUMWUPPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.39
logP	7.8876
PSA	21.26
MR	125.599
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.79157
PM7_Total_Energy_ev	-4369.02296
PM7_Electronic_Energy_ev	-38751.48667
PM7_Dipole_Debye	5.56637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.046
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	399.52
PM7_COSMO_Volue_cubic_ang	487.21
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	8.046
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-4.3075
PM7_Electronigativity_ev	4.3075
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	2.481550922830012
OPENEYE_Name	(5~{R})-9-chloro-5-(3-chlorophenyl)-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinoline
SMILES	c1cc(cc(c1)Cl)C2c3c(ccc4c3C(=CC(N4)(C)C)C)-c5cc(ccc5O2)Cl
Canonical_SMILES	Clc1cccc(c1)[C@H]1Oc2ccc(cc2c2c1c1C(=CC(Nc1cc2)(C)C)C)Cl
InChI	1/C25H21Cl2NO/c1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h4-13,24,28H,1-3H3
InChI_3D	1S/C25H21Cl2NO/c1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h4-13,24,28H,1-3H3/t24-/m1/s1
AuxInfo	1/0/N:23,24,25,1,3,6,7,2,4,5,9,8,19,20,13,18,17,10,11,15,16,12,14,21,22,29,28,26,27/E:(2,3)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;d5;;;s2;s8s10;;s3d9;d10s12;s4d12;s5d11;s7d8;d6s9;;s12d19;s13s14;s19;s20;s22;s22;s15s22;s16s21;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;/rC:3.8222,-3.3414,0;2.6175,2.5304,0;3.4798,-2.4018,0;3.4803,3.0415,0;.8777,-.5071,0;4.8127,-3.5127,0;;.8755,1.5228,0;5.1083,-1.8031,0;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;5.4608,-2.7444,0;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;5.2235,3.0515,0;2.6335,-.4996,0;-.8647,1.5158,0;6.4462,-2.9148,0;3.5015,-3.725,0;2.182,2.776,0;2.9871,-2.3166,0;3.4748,3.5415,0;.8788,-1.0071,0;4.9839,-3.9825,0;-.4332,-.2496,0;.874,2.0228,0;5.4273,-1.4181,0;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;5.2195,3.5515,0;
Duplicates	CHEMBL104183_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104183_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104183_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104183_s0.sdf