CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47664 (13809)

Formula C₂₇H₂₆ClN₃O

MW 443.98

InChIKey KJDFLBHKZQUEFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 5.1419

PSA 46.09

MR 132.63

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.95267

PM7_Total_Energy_ev -4787.94878

PM7_Electronic_Energy_ev -43257.93384

PM7_Dipole_Debye 8.39513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 446.19

PM7_COSMO_Volue_cubic_ang 532.42

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 2.6536806066176473

OPENEYE_Name 1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)-1-piperidyl]-2-(4-pyridyl)ethanone

SMILES c1cc(cc2c1C(=C3CCN(CC3)C(=O)Cc4ccncc4)c5c(cc(cn5)C)CC2)Cl

Canonical_SMILES Cc1cnc2c(c1)CCc1c(C2=C2CCN(CC2)C(=O)Cc2ccncc2)ccc(c1)Cl

InChI 1/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3

InChI_3D 1S/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3

AuxInfo 1/0/N:26,21,20,2,1,3,4,22,23,7,8,24,25,5,27,6,9,14,13,18,12,11,15,10,19,17,16,32,28,29,30,31/E:(6,7)(8,9)(10,11)(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;;s1;d5;s6d10;s3d4;s5d9;s2d6;s11;s10s16;d17;;s11;s12s20;s18;s18;s22;s23;s14;s13s19;s7d8;s9d16;s19s24s25;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;/rC:4.4941,-1.2472,0;5.451,-.9405,0;1.1451,-7.7833,0;.271,-6.2846,0;.7377,.6898,0;4.9146,.7195,0;.2768,-8.2898,0;-.5973,-6.791,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;1.1378,-6.7833,0;;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.8655,-5.7758,0;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;-1.6749,.5071,0;2.0017,-6.2795,0;-.5988,-7.7962,0;1.2003,-1.2778,0;2.8611,-4.7758,0;3.7337,-6.2719,0;6.6129,.3497,0;4.3889,-1.736,0;5.8217,-1.276,0;1.5796,-8.0308,0;.2696,-5.7846,0;.6239,1.1767,0;5.0185,1.2086,0;.2805,-8.7898,0;-1.0306,-6.5417,0;-.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;-1.8198,.0286,0;-1.53,.9857,0;-2.1535,.652,0;1.7498,-5.8476,0;2.2536,-6.7115,0;

Duplicates ChEBI47664

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47664.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47664.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47664.sdf

Formula	C₂₇H₂₆ClN₃O
MW	443.98
InChIKey	KJDFLBHKZQUEFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	5.1419
PSA	46.09
MR	132.63
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.95267
PM7_Total_Energy_ev	-4787.94878
PM7_Electronic_Energy_ev	-43257.93384
PM7_Dipole_Debye	8.39513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	446.19
PM7_COSMO_Volue_cubic_ang	532.42
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	2.6536806066176473
OPENEYE_Name	1-[4-(13-chloro-6-methyl-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)-1-piperidyl]-2-(4-pyridyl)ethanone
SMILES	c1cc(cc2c1C(=C3CCN(CC3)C(=O)Cc4ccncc4)c5c(cc(cn5)C)CC2)Cl
Canonical_SMILES	Cc1cnc2c(c1)CCc1c(C2=C2CCN(CC2)C(=O)Cc2ccncc2)ccc(c1)Cl
InChI	1/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3
InChI_3D	1S/C27H26ClN3O/c1-18-14-22-3-2-21-16-23(28)4-5-24(21)26(27(22)30-17-18)20-8-12-31(13-9-20)25(32)15-19-6-10-29-11-7-19/h4-7,10-11,14,16-17H,2-3,8-9,12-13,15H2,1H3
AuxInfo	1/0/N:26,21,20,2,1,3,4,22,23,7,8,24,25,5,27,6,9,14,13,18,12,11,15,10,19,17,16,32,28,29,30,31/E:(6,7)(8,9)(10,11)(12,13)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;;s1;d5;s6d10;s3d4;s5d9;s2d6;s11;s10s16;d17;;s11;s12s20;s18;s18;s22;s23;s14;s13s19;s7d8;s9d16;s19s24s25;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;/rC:4.4941,-1.2472,0;5.451,-.9405,0;1.1451,-7.7833,0;.271,-6.2846,0;.7377,.6898,0;4.9146,.7195,0;.2768,-8.2898,0;-.5973,-6.791,0;.2313,-.9837,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;1.1378,-6.7833,0;;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.8655,-5.7758,0;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;-1.6749,.5071,0;2.0017,-6.2795,0;-.5988,-7.7962,0;1.2003,-1.2778,0;2.8611,-4.7758,0;3.7337,-6.2719,0;6.6129,.3497,0;4.3889,-1.736,0;5.8217,-1.276,0;1.5796,-8.0308,0;.2696,-5.7846,0;.6239,1.1767,0;5.0185,1.2086,0;.2805,-8.7898,0;-1.0306,-6.5417,0;-.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;-1.8198,.0286,0;-1.53,.9857,0;-2.1535,.652,0;1.7498,-5.8476,0;2.2536,-6.7115,0;
Duplicates	ChEBI47664
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47664.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47664.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047500-0000047749/ChEBI47664.sdf