CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194969_p7 (2537633)

Formula C₂₂H₂₅ClNO

MW 354.9

InChIKey ZXOFCYGYTNTVAK-OERJTDLINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 5.2359

PSA 24.67

MR 109.194

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.54998

PM7_Total_Energy_ev -3781.61919

PM7_Electronic_Energy_ev -30951.07003

PM7_Dipole_Debye 10.67472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.746

PM7_LUMO_Energy_ev -3.36

PM7_COSMO_Area_square_ang 379.31

PM7_COSMO_Volue_cubic_ang 443.78

PM7_Electron_Affinity_ev 3.36

PM7_Ionization_Energy_ev 11.746

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -7.553

PM7_Electronigativity_ev 7.553

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 6.802743739565943

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

SMILES c1ccc(cc1)C(C[NH+]2C3CC(=Cc4ccc(cc4)Cl)CC2CC3)O

Canonical_SMILES Clc1ccc(cc1)/C=C/1C[C@H]2CC[C@@H](C1)[N@@H+]2C[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/p+1/fC22H25ClNO/h24H/q+1

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/p+1/b17-12-/t20-,21+,22+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-6.4155,6.1453,0;-5.5733,6.6845,0;-6.3755,5.1461,0;.3036,-2.6273,0;-1.1286,-1.6481,0;-4.682,6.2198,0;-5.4842,4.6813,0;-.2638,-3.4571,0;-1.696,-2.4779,0;-.1317,-1.727,0;-4.6329,5.2158,0;-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;-2.8595,4.2911,0;-3.7462,4.7535,0;-1.9728,3.8288,0;-3.2839,5.6402,0;-1.8308,-4.2121,0;-6.8589,6.3765,0;-5.5955,7.184,0;-6.7977,4.8783,0;.8022,-2.6647,0;-1.3443,-1.197,0;-4.2609,6.4894,0;-5.4642,4.1817,0;-.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;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.9774,4.3101,0;-2.7843,5.6617,0;-1.5826,4.1415,0;

Duplicates CHEMBL5194969_p7;CHEMBL5195175_p7;CHEMBL5202239_p7;CHEMBL5208719_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p7.sdf

Formula	C₂₂H₂₅ClNO
MW	354.9
InChIKey	ZXOFCYGYTNTVAK-OERJTDLINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	5.2359
PSA	24.67
MR	109.194
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.54998
PM7_Total_Energy_ev	-3781.61919
PM7_Electronic_Energy_ev	-30951.07003
PM7_Dipole_Debye	10.67472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.746
PM7_LUMO_Energy_ev	-3.36
PM7_COSMO_Area_square_ang	379.31
PM7_COSMO_Volue_cubic_ang	443.78
PM7_Electron_Affinity_ev	3.36
PM7_Ionization_Energy_ev	11.746
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-7.553
PM7_Electronigativity_ev	7.553
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	6.802743739565943
OPENEYE_Name	(1~{S})-2-[(1~{S},5~{R})-3-[(4-chlorophenyl)methylene]-8-azoniabicyclo[3.2.1]octan-8-yl]-1-phenyl-ethanol
SMILES	c1ccc(cc1)C(C[NH+]2C3CC(=Cc4ccc(cc4)Cl)CC2CC3)O
Canonical_SMILES	Clc1ccc(cc1)/C=C/1C[C@H]2CC[C@@H](C1)[N@@H+]2C[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/p+1/fC22H25ClNO/h24H/q+1
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/p+1/b17-12-/t20-,21+,22+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-6.4155,6.1453,0;-5.5733,6.6845,0;-6.3755,5.1461,0;.3036,-2.6273,0;-1.1286,-1.6481,0;-4.682,6.2198,0;-5.4842,4.6813,0;-.2638,-3.4571,0;-1.696,-2.4779,0;-.1317,-1.727,0;-4.6329,5.2158,0;-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;-2.8595,4.2911,0;-3.7462,4.7535,0;-1.9728,3.8288,0;-3.2839,5.6402,0;-1.8308,-4.2121,0;-6.8589,6.3765,0;-5.5955,7.184,0;-6.7977,4.8783,0;.8022,-2.6647,0;-1.3443,-1.197,0;-4.2609,6.4894,0;-5.4642,4.1817,0;-.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;-2.6283,4.7345,0;-3.0907,3.8478,0;-3.9774,4.3101,0;-2.7843,5.6617,0;-1.5826,4.1415,0;
Duplicates	CHEMBL5194969_p7;CHEMBL5195175_p7;CHEMBL5202239_p7;CHEMBL5208719_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194969_p7.sdf