CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101936 (2088)

Formula C₂₉H₂₈ClN₃O₂

MW 486.01

InChIKey UNAACOUAVZXDCC-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.9456

PSA 62.3

MR 142.485

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.15962

PM7_Total_Energy_ev -5356.17932

PM7_Electronic_Energy_ev -49096.7158

PM7_Dipole_Debye 3.48628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 488.21

PM7_COSMO_Volue_cubic_ang 581.48

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 8.74

PM7_Global_Hardness_ev 4.37

PM7_Global_Softness_ev 0.2288329519450801

PM7_Chemical_Potential_ev -4.904

PM7_Electronigativity_ev 4.904

PM7_Back_Donation_Energy_ev -1.0925

PM7_Electrophilicity_ev 2.7516265446224257

OPENEYE_Name ~{N}-[2-[4-(13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-piperidyl]-2-oxo-ethyl]-2-phenyl-acetamide

SMILES c1ccc(cc1)CC(=O)NCC(=O)N2CCC(=C3c4ccc(cc4CCc5c3nccc5)Cl)CC2

Canonical_SMILES O=C(Cc1ccccc1)NCC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1

InChI 1/C29H28ClN3O2/c30-24-10-11-25-23(18-24)9-8-22-7-4-14-31-29(22)28(25)21-12-15-33(16-13-21)27(35)19-32-26(34)17-20-5-2-1-3-6-20/h1-7,10-11,14,18H,8-9,12-13,15-17,19H2,(H,32,34)/f/h32H

InChI_3D 1S/C29H28ClN3O2/c30-24-10-11-25-23(18-24)9-8-22-7-4-14-31-29(22)28(25)21-12-15-33(16-13-21)27(35)19-32-26(34)17-20-5-2-1-3-6-20/h1-7,10-11,14,18H,8-9,12-13,15-17,19H2,(H,32,34)

AuxInfo 1/1/N:1,2,3,4,7,8,6,22,23,9,5,24,25,11,26,27,28,10,29,15,19,13,14,16,12,21,20,18,17,35,30,32,31,34,33/E:(2,3)(5,6)(12,13)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;s4;s5;s6;s10d12;d7s8;s9d10;d13;s12s17;d18;;;s13;s14s22;s19;s19;s24;s25;s15s21;s20;d11s17;s20s26s27;s21s29;d20;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:-2.322,-9.8038,0;-2.3293,-8.8037,0;-1.4553,-10.3025,0;;4.4941,-1.2472,0;.7377,.6898,0;-1.461,-8.2973,0;-.5869,-9.7961,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;-.5854,-8.7909,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.8655,-5.7758,0;1.1422,-7.7833,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;.2784,-8.2871,0;2.0017,-6.2795,0;1.2003,-1.2778,0;2.8611,-4.7758,0;1.1378,-6.7833,0;3.7337,-6.2719,0;2.0104,-8.2795,0;6.6129,.3497,0;-2.754,-10.0557,0;-2.7638,-8.5563,0;-1.4538,-10.8025,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;-1.4647,-7.7973,0;-.1536,-10.0454,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;.0265,-7.8552,0;.5303,-8.719,0;2.2536,-6.7115,0;1.7498,-5.8476,0;.7037,-6.5352,0;

Duplicates CHEMBL101936

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101936.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101936.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101936.sdf

Formula	C₂₉H₂₈ClN₃O₂
MW	486.01
InChIKey	UNAACOUAVZXDCC-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.9456
PSA	62.3
MR	142.485
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.15962
PM7_Total_Energy_ev	-5356.17932
PM7_Electronic_Energy_ev	-49096.7158
PM7_Dipole_Debye	3.48628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	488.21
PM7_COSMO_Volue_cubic_ang	581.48
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	8.74
PM7_Global_Hardness_ev	4.37
PM7_Global_Softness_ev	0.2288329519450801
PM7_Chemical_Potential_ev	-4.904
PM7_Electronigativity_ev	4.904
PM7_Back_Donation_Energy_ev	-1.0925
PM7_Electrophilicity_ev	2.7516265446224257
OPENEYE_Name	~{N}-[2-[4-(13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-1-piperidyl]-2-oxo-ethyl]-2-phenyl-acetamide
SMILES	c1ccc(cc1)CC(=O)NCC(=O)N2CCC(=C3c4ccc(cc4CCc5c3nccc5)Cl)CC2
Canonical_SMILES	O=C(Cc1ccccc1)NCC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1
InChI	1/C29H28ClN3O2/c30-24-10-11-25-23(18-24)9-8-22-7-4-14-31-29(22)28(25)21-12-15-33(16-13-21)27(35)19-32-26(34)17-20-5-2-1-3-6-20/h1-7,10-11,14,18H,8-9,12-13,15-17,19H2,(H,32,34)/f/h32H
InChI_3D	1S/C29H28ClN3O2/c30-24-10-11-25-23(18-24)9-8-22-7-4-14-31-29(22)28(25)21-12-15-33(16-13-21)27(35)19-32-26(34)17-20-5-2-1-3-6-20/h1-7,10-11,14,18H,8-9,12-13,15-17,19H2,(H,32,34)
AuxInfo	1/1/N:1,2,3,4,7,8,6,22,23,9,5,24,25,11,26,27,28,10,29,15,19,13,14,16,12,21,20,18,17,35,30,32,31,34,33/E:(2,3)(5,6)(12,13)(15,16)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;s4;s5;s6;s10d12;d7s8;s9d10;d13;s12s17;d18;;;s13;s14s22;s19;s19;s24;s25;s15s21;s20;d11s17;s20s26s27;s21s29;d20;d21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;/rC:-2.322,-9.8038,0;-2.3293,-8.8037,0;-1.4553,-10.3025,0;;4.4941,-1.2472,0;.7377,.6898,0;-1.461,-8.2973,0;-.5869,-9.7961,0;5.451,-.9405,0;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;-.5854,-8.7909,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.8655,-5.7758,0;1.1422,-7.7833,0;2.3292,1.193,0;3.3333,1.1944,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;.2784,-8.2871,0;2.0017,-6.2795,0;1.2003,-1.2778,0;2.8611,-4.7758,0;1.1378,-6.7833,0;3.7337,-6.2719,0;2.0104,-8.2795,0;6.6129,.3497,0;-2.754,-10.0557,0;-2.7638,-8.5563,0;-1.4538,-10.8025,0;-.4785,.1449,0;4.3889,-1.736,0;.6239,1.1767,0;-1.4647,-7.7973,0;-.1536,-10.0454,0;5.8217,-1.276,0;5.0185,1.2086,0;-.1333,-1.3258,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.89,-2.7882,0;4.2148,-3.3433,0;1.4949,-3.3552,0;1.8148,-2.7973,0;4.2182,-4.1743,0;3.9013,-4.7327,0;1.8206,-4.7418,0;1.4988,-4.1862,0;.0265,-7.8552,0;.5303,-8.719,0;2.2536,-6.7115,0;1.7498,-5.8476,0;.7037,-6.5352,0;
Duplicates	CHEMBL101936
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101936.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101936.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101936.sdf