CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192382 (2534756)

Formula C₂₁H₁₈ClNO₃

MW 367.83

InChIKey LLGVAOSWKFVQJH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.6077

PSA 46.61

MR 101.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.20405

PM7_Total_Energy_ev -4160.05179

PM7_Electronic_Energy_ev -33141.56529

PM7_Dipole_Debye 7.85976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.443

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 368.36

PM7_COSMO_Volue_cubic_ang 424.99

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.443

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -5.2735

PM7_Electronigativity_ev 5.2735

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 3.334908532198105

OPENEYE_Name (3~{S})-1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[isobenzofuran-3,3'-pyrrolidine]-1-one

SMILES c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)C1(CC1)C(=O)N1CC[C@]2(C1)OC(=O)c1c2cccc1

InChI 1/C21H18ClNO3/c22-15-7-5-14(6-8-15)20(9-10-20)19(25)23-12-11-21(13-23)17-4-2-1-3-16(17)18(24)26-21/h1-8H,9-13H2

InChI_3D 1S/C21H18ClNO3/c22-15-7-5-14(6-8-15)20(9-10-20)19(25)23-12-11-21(13-23)17-4-2-1-3-16(17)18(24)26-21/h1-8H,9-13H2/t21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,15,16,17,18,19,10,12,9,11,13,14,20,21,26,22,23,24,25/E:(5,6)(7,8)(9,10)/rA:44cCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;s9;;;s15;;s17;;s10s14s15s16;s11s17s19;s14s18s19;d13;d14;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.5764,-7.2112,0;2.6153,-6.9348,0;4.2962,-6.517,0;2.3741,-5.9644,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.055,-5.5466,0;;3.0939,-5.2702,0;0,2.0104,0;4.6148,-4.7179,0;1.7232,-2.0551,0;-.9865,-1.9247,0;-.344,-2.691,0;2.1198,-4.6122,0;1.5047,-3.8237,0;3.0256,-3.2714,0;0,-1.75,0;3.0598,-4.2708,0;2.0645,-2.9951,0;5.6142,-4.6838,0;2.3665,-1.2896,0;3.9997,-3.9295,0;0,3.0104,0;3.697,-7.6964,0;2.2554,-7.2819,0;4.7768,-6.6552,0;1.8936,-5.8262,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4195,-2.1747,0;-1.1577,-1.4549,0;.0887,-2.9414,0;-.6657,-3.0738,0;1.6956,-4.8768,0;2.3387,-5.0617,0;1.122,-3.502,0;1.1448,-4.1708,0;3.5244,-3.3066,0;3.1128,-2.7791,0;

Duplicates CHEMBL5192382;CHEMBL5205840

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192382.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192382.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192382.sdf

Formula	C₂₁H₁₈ClNO₃
MW	367.83
InChIKey	LLGVAOSWKFVQJH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.6077
PSA	46.61
MR	101.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.20405
PM7_Total_Energy_ev	-4160.05179
PM7_Electronic_Energy_ev	-33141.56529
PM7_Dipole_Debye	7.85976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.443
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	368.36
PM7_COSMO_Volue_cubic_ang	424.99
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.443
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-5.2735
PM7_Electronigativity_ev	5.2735
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	3.334908532198105
OPENEYE_Name	(3~{S})-1'-[1-(4-chlorophenyl)cyclopropanecarbonyl]spiro[isobenzofuran-3,3'-pyrrolidine]-1-one
SMILES	c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)C1(CC1)C(=O)N1CC[C@]2(C1)OC(=O)c1c2cccc1
InChI	1/C21H18ClNO3/c22-15-7-5-14(6-8-15)20(9-10-20)19(25)23-12-11-21(13-23)17-4-2-1-3-16(17)18(24)26-21/h1-8H,9-13H2
InChI_3D	1S/C21H18ClNO3/c22-15-7-5-14(6-8-15)20(9-10-20)19(25)23-12-11-21(13-23)17-4-2-1-3-16(17)18(24)26-21/h1-8H,9-13H2/t21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,15,16,17,18,19,10,12,9,11,13,14,20,21,26,22,23,24,25/E:(5,6)(7,8)(9,10)/rA:44cCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;s5d6;d4s9;s7d8;s9;;;s15;;s17;;s10s14s15s16;s11s17s19;s14s18s19;d13;d14;s13s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.5764,-7.2112,0;2.6153,-6.9348,0;4.2962,-6.517,0;2.3741,-5.9644,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.055,-5.5466,0;;3.0939,-5.2702,0;0,2.0104,0;4.6148,-4.7179,0;1.7232,-2.0551,0;-.9865,-1.9247,0;-.344,-2.691,0;2.1198,-4.6122,0;1.5047,-3.8237,0;3.0256,-3.2714,0;0,-1.75,0;3.0598,-4.2708,0;2.0645,-2.9951,0;5.6142,-4.6838,0;2.3665,-1.2896,0;3.9997,-3.9295,0;0,3.0104,0;3.697,-7.6964,0;2.2554,-7.2819,0;4.7768,-6.6552,0;1.8936,-5.8262,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4195,-2.1747,0;-1.1577,-1.4549,0;.0887,-2.9414,0;-.6657,-3.0738,0;1.6956,-4.8768,0;2.3387,-5.0617,0;1.122,-3.502,0;1.1448,-4.1708,0;3.5244,-3.3066,0;3.1128,-2.7791,0;
Duplicates	CHEMBL5192382;CHEMBL5205840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192382.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192382.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192382.sdf