CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194969_p0 (2537632)

Formula C₂₂H₂₄ClNO

MW 353.89

InChIKey ZXOFCYGYTNTVAK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 5.0217

PSA 23.47

MR 108.231

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.70405

PM7_Total_Energy_ev -3774.0923

PM7_Electronic_Energy_ev -30465.24449

PM7_Dipole_Debye 3.4369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.327

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 375.47

PM7_COSMO_Volue_cubic_ang 440.76

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 9.327

PM7_Energy_Gap_ev 9.099

PM7_Global_Hardness_ev 4.5495

PM7_Global_Softness_ev 0.21980437410704473

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.137375

PM7_Electrophilicity_ev 2.5084631552917904

OPENEYE_Name (1~{S})-2-[(1~{S},5~{R})-3-[(4-chlorophenyl)methylene]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-ethanol

SMILES c1ccc(cc1)C(CN2C3CC(=Cc4ccc(cc4)Cl)CC2CC3)O

Canonical_SMILES Clc1ccc(cc1)/C=C/1C[C@H]2CC[C@@H](C1)N2C[C@H](c1ccccc1)O

InChI 1/C22H24ClNO/c23-19-8-6-16(7-9-19)12-17-13-20-10-11-21(14-17)24(20)15-22(25)18-4-2-1-3-5-18/h1-9,12,20-22,25H,10-11,13-15H2

InChI_3D 1S/C22H24ClNO/c23-19-8-6-16(7-9-19)12-17-13-20-10-11-21(14-17)24(20)15-22(25)18-4-2-1-3-5-18/h1-9,12,20-22,25H,10-11,13-15H2/b17-12-/t20-,21+,22+/m0/s1

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,17,18,14,15,16,21,10,13,11,12,19,20,22,25,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(20,21)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10d13;s13;s13;;s17;s15s17;s16s18;;s11s21;s19s20s21;s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s24;/rC:-2.4603,8.8154,0;-1.5485,8.4047,0;-3.2752,8.2359,0;.3036,-2.6273,0;-1.1286,-1.6481,0;-1.4507,7.4043,0;-3.1774,7.2355,0;-.2638,-3.4571,0;-1.696,-2.4779,0;-.1317,-1.727,0;-2.2647,6.8146,0;-1.2664,-3.3866,0;;.4327,-.9015,0;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-2.1674,5.8193,0;-1.9728,3.8288,0;-1.1721,5.9166,0;-1.8308,-4.2121,0;-2.5089,9.3131,0;-1.1423,8.6962,0;-3.7302,8.4432,0;.8022,-2.6647,0;-1.3443,-1.197,0;-.9948,7.1989,0;-3.5849,6.9457,0;-.0461,-3.9073,0;-2.1944,-2.4384,0;.9312,-.9396,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.665,5.7707,0;-.8812,5.51,0;

Duplicates CHEMBL5194969_p0;CHEMBL5195175_p0;CHEMBL5202239_p0;CHEMBL5208719_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p0.sdf

Formula	C₂₂H₂₄ClNO
MW	353.89
InChIKey	ZXOFCYGYTNTVAK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	5.0217
PSA	23.47
MR	108.231
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.70405
PM7_Total_Energy_ev	-3774.0923
PM7_Electronic_Energy_ev	-30465.24449
PM7_Dipole_Debye	3.4369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.327
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	375.47
PM7_COSMO_Volue_cubic_ang	440.76
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	9.327
PM7_Energy_Gap_ev	9.099
PM7_Global_Hardness_ev	4.5495
PM7_Global_Softness_ev	0.21980437410704473
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.137375
PM7_Electrophilicity_ev	2.5084631552917904
OPENEYE_Name	(1~{S})-2-[(1~{S},5~{R})-3-[(4-chlorophenyl)methylene]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(CN2C3CC(=Cc4ccc(cc4)Cl)CC2CC3)O
Canonical_SMILES	Clc1ccc(cc1)/C=C/1C[C@H]2CC[C@@H](C1)N2C[C@H](c1ccccc1)O
InChI	1/C22H24ClNO/c23-19-8-6-16(7-9-19)12-17-13-20-10-11-21(14-17)24(20)15-22(25)18-4-2-1-3-5-18/h1-9,12,20-22,25H,10-11,13-15H2
InChI_3D	1S/C22H24ClNO/c23-19-8-6-16(7-9-19)12-17-13-20-10-11-21(14-17)24(20)15-22(25)18-4-2-1-3-5-18/h1-9,12,20-22,25H,10-11,13-15H2/b17-12-/t20-,21+,22+/m0/s1
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,17,18,14,15,16,21,10,13,11,12,19,20,22,25,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(20,21)/rA:49cCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10d13;s13;s13;;s17;s15s17;s16s18;;s11s21;s19s20s21;s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s24;/rC:-2.4603,8.8154,0;-1.5485,8.4047,0;-3.2752,8.2359,0;.3036,-2.6273,0;-1.1286,-1.6481,0;-1.4507,7.4043,0;-3.1774,7.2355,0;-.2638,-3.4571,0;-1.696,-2.4779,0;-.1317,-1.727,0;-2.2647,6.8146,0;-1.2664,-3.3866,0;;.4327,-.9015,0;-.3508,1.7098,0;-.8184,.9864,0;-3.2953,1.6952,0;-3.668,.7672,0;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.0701,4.8241,0;-2.1674,5.8193,0;-1.9728,3.8288,0;-1.1721,5.9166,0;-1.8308,-4.2121,0;-2.5089,9.3131,0;-1.1423,8.6962,0;-3.7302,8.4432,0;.8022,-2.6647,0;-1.3443,-1.197,0;-.9948,7.1989,0;-3.5849,6.9457,0;-.0461,-3.9073,0;-2.1944,-2.4384,0;.9312,-.9396,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-1.2032,2.7371,0;-2.1118,.8962,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.665,5.7707,0;-.8812,5.51,0;
Duplicates	CHEMBL5194969_p0;CHEMBL5195175_p0;CHEMBL5202239_p0;CHEMBL5208719_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p0.sdf