CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192744_p7 (2535170)

Formula C₂₅H₂₄Cl₂NO₂

MW 441.38

InChIKey WSKBBDOVSKPHHC-HXYXVJFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 6.3412

PSA 30.74

MR 127.567

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.34704

PM7_Total_Energy_ev -4698.67451

PM7_Electronic_Energy_ev -40519.62868

PM7_Dipole_Debye 7.97984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.09

PM7_LUMO_Energy_ev -3.857

PM7_COSMO_Area_square_ang 429.61

PM7_COSMO_Volue_cubic_ang 510.39

PM7_Electron_Affinity_ev 3.857

PM7_Ionization_Energy_ev 11.09

PM7_Energy_Gap_ev 7.233

PM7_Global_Hardness_ev 3.6165

PM7_Global_Softness_ev 0.27651043826904464

PM7_Chemical_Potential_ev -7.4735

PM7_Electronigativity_ev 7.4735

PM7_Back_Donation_Energy_ev -0.904125

PM7_Electrophilicity_ev 7.721996716438546

OPENEYE_Name 1'-[2-(3,4-dichlorophenyl)ethyl]spiro[3~{H}-benzo[h]chromene-2,4'-piperidin-1-ium]-4-one

SMILES c1ccc2c(c1)ccc3c2OC4(CC3=O)CC[NH+](CC4)CCc5ccc(c(c5)Cl)Cl

Canonical_SMILES O=C1C[C@@]2(CC[N@H+](CC2)CCc2ccc(c(c2)Cl)Cl)Oc2c1ccc1c2cccc1

InChI 1/C25H23Cl2NO2/c26-21-8-5-17(15-22(21)27)9-12-28-13-10-25(11-14-28)16-23(29)20-7-6-18-3-1-2-4-19(18)24(20)30-25/h1-8,15H,9-14,16H2/p+1/fC25H24Cl2NO2/h28H/q+1

InChI_3D 1S/C25H23Cl2NO2/c26-21-8-5-17(15-22(21)27)9-12-28-13-10-25(11-14-28)16-23(29)20-7-6-18-3-1-2-4-19(18)24(20)30-25/h1-8,15H,9-14,16H2/p+1

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,24,19,20,25,21,22,9,18,13,10,11,12,15,16,17,14,23,29,30,26,27,28/E:(10,11)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;s17;;;s19;s20;s18s19s20;s13;s24;s21s22s25;d17;s14s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:9.0726,-4.9031,0;8.7319,-3.9629,0;8.4287,-5.6682,0;7.7473,-3.7878,0;6.8002,-6.2582,0;5.8157,-6.0831,0;;-.8675,.4975,0;.8675,1.5027,0;7.4441,-5.4931,0;7.1035,-4.5529,0;5.475,-5.143,0;.8675,.4975,0;6.1189,-4.3778,0;-.8675,1.5027,0;0,2.0104,0;4.4904,-4.9679,0;4.1498,-4.0277,0;5.4376,-2.4975,0;3.8091,-3.0875,0;5.0969,-1.5573,0;3.4685,-2.1473,0;4.7937,-3.2626,0;1.7328,-.0038,0;2.5981,-.505,0;4.1124,-1.3822,0;3.8465,-5.733,0;5.7782,-3.4377,0;-1.735,2.0001,0;0,3.0104,0;9.5648,-4.9906,0;9.0539,-3.5803,0;8.599,-6.1383,0;7.577,-3.3177,0;6.9705,-6.7283,0;5.4937,-6.4657,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7164,-4.2771,0;3.8289,-3.6442,0;5.871,-2.2481,0;5.7584,-2.881,0;3.8084,-3.5875,0;3.3166,-3.1736,0;5.0977,-1.0573,0;5.5895,-1.4712,0;3.0351,-2.3967,0;3.1476,-1.7638,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;4.2841,-.9126,0;

Duplicates CHEMBL5192744_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p7.sdf

Formula	C₂₅H₂₄Cl₂NO₂
MW	441.38
InChIKey	WSKBBDOVSKPHHC-HXYXVJFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	6.3412
PSA	30.74
MR	127.567
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.34704
PM7_Total_Energy_ev	-4698.67451
PM7_Electronic_Energy_ev	-40519.62868
PM7_Dipole_Debye	7.97984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.09
PM7_LUMO_Energy_ev	-3.857
PM7_COSMO_Area_square_ang	429.61
PM7_COSMO_Volue_cubic_ang	510.39
PM7_Electron_Affinity_ev	3.857
PM7_Ionization_Energy_ev	11.09
PM7_Energy_Gap_ev	7.233
PM7_Global_Hardness_ev	3.6165
PM7_Global_Softness_ev	0.27651043826904464
PM7_Chemical_Potential_ev	-7.4735
PM7_Electronigativity_ev	7.4735
PM7_Back_Donation_Energy_ev	-0.904125
PM7_Electrophilicity_ev	7.721996716438546
OPENEYE_Name	1'-[2-(3,4-dichlorophenyl)ethyl]spiro[3~{H}-benzo[h]chromene-2,4'-piperidin-1-ium]-4-one
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3=O)CC[NH+](CC4)CCc5ccc(c(c5)Cl)Cl
Canonical_SMILES	O=C1C[C@@]2(CC[N@H+](CC2)CCc2ccc(c(c2)Cl)Cl)Oc2c1ccc1c2cccc1
InChI	1/C25H23Cl2NO2/c26-21-8-5-17(15-22(21)27)9-12-28-13-10-25(11-14-28)16-23(29)20-7-6-18-3-1-2-4-19(18)24(20)30-25/h1-8,15H,9-14,16H2/p+1/fC25H24Cl2NO2/h28H/q+1
InChI_3D	1S/C25H23Cl2NO2/c26-21-8-5-17(15-22(21)27)9-12-28-13-10-25(11-14-28)16-23(29)20-7-6-18-3-1-2-4-19(18)24(20)30-25/h1-8,15H,9-14,16H2/p+1
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,24,19,20,25,21,22,9,18,13,10,11,12,15,16,17,14,23,29,30,26,27,28/E:(10,11)(13,14)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;d3s5;d4s10;s6;s7d9;s11d12;s8;s9d15;s12;s17;;;s19;s20;s18s19s20;s13;s24;s21s22s25;d17;s14s23;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;s26;/rC:9.0726,-4.9031,0;8.7319,-3.9629,0;8.4287,-5.6682,0;7.7473,-3.7878,0;6.8002,-6.2582,0;5.8157,-6.0831,0;;-.8675,.4975,0;.8675,1.5027,0;7.4441,-5.4931,0;7.1035,-4.5529,0;5.475,-5.143,0;.8675,.4975,0;6.1189,-4.3778,0;-.8675,1.5027,0;0,2.0104,0;4.4904,-4.9679,0;4.1498,-4.0277,0;5.4376,-2.4975,0;3.8091,-3.0875,0;5.0969,-1.5573,0;3.4685,-2.1473,0;4.7937,-3.2626,0;1.7328,-.0038,0;2.5981,-.505,0;4.1124,-1.3822,0;3.8465,-5.733,0;5.7782,-3.4377,0;-1.735,2.0001,0;0,3.0104,0;9.5648,-4.9906,0;9.0539,-3.5803,0;8.599,-6.1383,0;7.577,-3.3177,0;6.9705,-6.7283,0;5.4937,-6.4657,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.7164,-4.2771,0;3.8289,-3.6442,0;5.871,-2.2481,0;5.7584,-2.881,0;3.8084,-3.5875,0;3.3166,-3.1736,0;5.0977,-1.0573,0;5.5895,-1.4712,0;3.0351,-2.3967,0;3.1476,-1.7638,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;4.2841,-.9126,0;
Duplicates	CHEMBL5192744_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192744_p7.sdf