CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189900 (2532040)

Formula C₂₀H₁₉Cl₂NO

MW 360.28

InChIKey BMHWASLUHYYYRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.97

logP 6.1335

PSA 32.26

MR 102.679

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.89896

PM7_Total_Energy_ev -3728.18916

PM7_Electronic_Energy_ev -29957.67782

PM7_Dipole_Debye 4.5131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 341.74

PM7_COSMO_Volue_cubic_ang 401.69

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 2.4308480595557724

OPENEYE_Name 4-[(1~{R},2~{S},10~{R},11~{R},12~{S})-6,7-dichloro-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3(8),4,6-trien-10-yl]phenol

SMILES c1cc(ccc1C2C3C(c4ccc(c(c4N2)Cl)Cl)C5CCC3C5)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1Nc2c([C@@H]3[C@H]1[C@H]1CC[C@@H]3C1)ccc(c2Cl)Cl

InChI 1/C20H19Cl2NO/c21-15-8-7-14-16-11-1-2-12(9-11)17(16)19(23-20(14)18(15)22)10-3-5-13(24)6-4-10/h3-8,11-12,16-17,19,23-24H,1-2,9H2

InChI_3D 1S/C20H19Cl2NO/c21-15-8-7-14-16-11-1-2-12(9-11)17(16)19(23-20(14)18(15)22)10-3-5-13(24)6-4-10/h3-8,11-12,16-17,19,23-24H,1-2,9H2/t11-,12+,16-,17-,19+/m1/s1

AuxInfo 1/0/N:13,14,1,2,4,5,3,6,15,7,18,19,10,8,11,16,20,12,17,9,23,24,21,22/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;;s13;;s8;s7;s13s15s16;s14s15;s16s17s19;s9s17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;/rC:-.9876,5.3156,0;.3419,4.201,0;-1.7692,-.0005,0;-.3418,6.0859,0;.9877,4.9712,0;-.8849,-.5126,0;-.6425,4.377,0;-1.7706,1.0166,0;-.8856,1.5291,0;.6491,5.9176,0;;.0007,1.0247,0;-4.3747,1.5213,0;-4.373,2.5311,0;-4.0554,2.0034,0;-2.6365,1.5182,0;-1.7668,3.036,0;-3.5145,1.0081,0;-3.5033,3.028,0;-2.6367,2.5282,0;-.9017,2.5345,0;1.2916,6.684,0;.8662,-.4997,0;.8653,1.5271,0;-1.4802,5.4015,0;.5124,3.7309,0;-2.2022,-.2505,0;-.5144,6.5552,0;1.4799,4.8832,0;-.8849,-1.0126,0;-4.5505,1.0532,0;-4.8666,1.611,0;-4.8656,2.4456,0;-4.5423,3.0016,0;-4.4408,1.6849,0;-4.4419,2.3206,0;-3.0699,1.7676,0;-2.0892,3.4182,0;-3.5174,.5081,0;-3.5023,3.528,0;-2.2031,2.2793,0;-.4705,2.7876,0;1.1204,7.1537,0;

Duplicates CHEMBL5189900

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189900.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189900.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189900.sdf

Formula	C₂₀H₁₉Cl₂NO
MW	360.28
InChIKey	BMHWASLUHYYYRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.97
logP	6.1335
PSA	32.26
MR	102.679
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.89896
PM7_Total_Energy_ev	-3728.18916
PM7_Electronic_Energy_ev	-29957.67782
PM7_Dipole_Debye	4.5131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	341.74
PM7_COSMO_Volue_cubic_ang	401.69
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	2.4308480595557724
OPENEYE_Name	4-[(1~{R},2~{S},10~{R},11~{R},12~{S})-6,7-dichloro-9-azatetracyclo[10.2.1.0^{2,11}.0^{3,8}]pentadeca-3(8),4,6-trien-10-yl]phenol
SMILES	c1cc(ccc1C2C3C(c4ccc(c(c4N2)Cl)Cl)C5CCC3C5)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1Nc2c([C@@H]3[C@H]1[C@H]1CC[C@@H]3C1)ccc(c2Cl)Cl
InChI	1/C20H19Cl2NO/c21-15-8-7-14-16-11-1-2-12(9-11)17(16)19(23-20(14)18(15)22)10-3-5-13(24)6-4-10/h3-8,11-12,16-17,19,23-24H,1-2,9H2
InChI_3D	1S/C20H19Cl2NO/c21-15-8-7-14-16-11-1-2-12(9-11)17(16)19(23-20(14)18(15)22)10-3-5-13(24)6-4-10/h3-8,11-12,16-17,19,23-24H,1-2,9H2/t11-,12+,16-,17-,19+/m1/s1
AuxInfo	1/0/N:13,14,1,2,4,5,3,6,15,7,18,19,10,8,11,16,20,12,17,9,23,24,21,22/E:(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCCCNOClClHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s4d5;s6;s9d11;;s13;;s8;s7;s13s15s16;s14s15;s16s17s19;s9s17;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;/rC:-.9876,5.3156,0;.3419,4.201,0;-1.7692,-.0005,0;-.3418,6.0859,0;.9877,4.9712,0;-.8849,-.5126,0;-.6425,4.377,0;-1.7706,1.0166,0;-.8856,1.5291,0;.6491,5.9176,0;;.0007,1.0247,0;-4.3747,1.5213,0;-4.373,2.5311,0;-4.0554,2.0034,0;-2.6365,1.5182,0;-1.7668,3.036,0;-3.5145,1.0081,0;-3.5033,3.028,0;-2.6367,2.5282,0;-.9017,2.5345,0;1.2916,6.684,0;.8662,-.4997,0;.8653,1.5271,0;-1.4802,5.4015,0;.5124,3.7309,0;-2.2022,-.2505,0;-.5144,6.5552,0;1.4799,4.8832,0;-.8849,-1.0126,0;-4.5505,1.0532,0;-4.8666,1.611,0;-4.8656,2.4456,0;-4.5423,3.0016,0;-4.4408,1.6849,0;-4.4419,2.3206,0;-3.0699,1.7676,0;-2.0892,3.4182,0;-3.5174,.5081,0;-3.5023,3.528,0;-2.2031,2.2793,0;-.4705,2.7876,0;1.1204,7.1537,0;
Duplicates	CHEMBL5189900
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189900.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189900.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189900.sdf