CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180527_t1 (96344)

Formula C₂₃H₂₅ClN₂O₃

MW 412.92

InChIKey IMWJAZWOWLFHHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.5844

PSA 59.5

MR 116.733

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.89718

PM7_Total_Energy_ev -4687.38499

PM7_Electronic_Energy_ev -41242.02597

PM7_Dipole_Debye 0.72941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 402.66

PM7_COSMO_Volue_cubic_ang 485.04

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 3.2519981486052827

OPENEYE_Name ethyl 4-[(2~{S})-13-chloro-5-formyl-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate

SMILES c1cc(cc2c1C(c3c(ccc(n3)C=O)CC2)C4CCN(CC4)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)N1CCC(CC1)[C@H]1c2ccc(cc2CCc2c1nc(C=O)cc2)Cl

InChI 1/C23H25ClN2O3/c1-2-29-23(28)26-11-9-15(10-12-26)21-20-8-6-18(24)13-17(20)4-3-16-5-7-19(14-27)25-22(16)21/h5-8,13-15,21H,2-4,9-12H2,1H3

InChI_3D 1S/C23H25ClN2O3/c1-2-29-23(28)26-11-9-15(10-12-26)21-20-8-6-18(24)13-17(20)4-3-16-5-7-19(14-27)25-22(16)21/h5-8,13-15,21H,2-4,9-12H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:21,23,15,16,2,3,4,1,17,18,19,20,5,22,13,7,8,9,11,6,12,10,14,29,24,25,27,26,28/E:(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;d7;s4;s6s10;s12;;s7;s8s15;s13;s13;s17;s18;;s11;s21;s10d11;s14s19s20;d14;d22;s14s23;s9;s1;s2;s3;s4;s5;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s23;s23;/rC:4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;;4.9146,.7195,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;.2313,-.9837,0;2.8446,-1.0154,0;3.9403,-2.38,0;3.8781,-5.3897,0;2.3292,1.193,0;3.3333,1.1944,0;4.7973,-2.8953,0;3.0627,-2.8595,0;4.7766,-3.9002,0;3.0419,-3.8644,0;4.6924,-7.9071,0;-.498,-1.6679,0;4.713,-6.9073,0;1.2003,-1.2778,0;3.8988,-4.3899,0;3.002,-5.8717,0;-1.4552,-1.3785,0;4.7337,-5.9075,0;6.6129,.3497,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;-.4785,.1449,0;5.0185,1.2086,0;2.535,-1.408,0;4.2691,-2.0033,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;4.9771,-2.4287,0;5.2879,-2.9917,0;2.5685,-2.9356,0;2.9023,-2.3859,0;5.2705,-3.8226,0;4.9397,-4.3729,0;2.8594,-4.3299,0;2.5516,-3.7665,0;5.1923,-7.9174,0;4.1925,-7.8967,0;4.6821,-8.4069,0;-.384,-2.1548,0;4.2131,-6.897,0;5.2129,-6.9176,0;

Duplicates ChEBI180527_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t1.sdf

Formula	C₂₃H₂₅ClN₂O₃
MW	412.92
InChIKey	IMWJAZWOWLFHHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.5844
PSA	59.5
MR	116.733
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.89718
PM7_Total_Energy_ev	-4687.38499
PM7_Electronic_Energy_ev	-41242.02597
PM7_Dipole_Debye	0.72941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	402.66
PM7_COSMO_Volue_cubic_ang	485.04
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	3.2519981486052827
OPENEYE_Name	ethyl 4-[(2~{S})-13-chloro-5-formyl-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate
SMILES	c1cc(cc2c1C(c3c(ccc(n3)C=O)CC2)C4CCN(CC4)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)N1CCC(CC1)[C@H]1c2ccc(cc2CCc2c1nc(C=O)cc2)Cl
InChI	1/C23H25ClN2O3/c1-2-29-23(28)26-11-9-15(10-12-26)21-20-8-6-18(24)13-17(20)4-3-16-5-7-19(14-27)25-22(16)21/h5-8,13-15,21H,2-4,9-12H2,1H3
InChI_3D	1S/C23H25ClN2O3/c1-2-29-23(28)26-11-9-15(10-12-26)21-20-8-6-18(24)13-17(20)4-3-16-5-7-19(14-27)25-22(16)21/h5-8,13-15,21H,2-4,9-12H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:21,23,15,16,2,3,4,1,17,18,19,20,5,22,13,7,8,9,11,6,12,10,14,29,24,25,27,26,28/E:(9,10)(11,12)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;d7;s4;s6s10;s12;;s7;s8s15;s13;s13;s17;s18;;s11;s21;s10d11;s14s19s20;d14;d22;s14s23;s9;s1;s2;s3;s4;s5;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s23;s23;/rC:4.4941,-1.2472,0;.7377,.6898,0;5.451,-.9405,0;;4.9146,.7195,0;3.7517,-.5772,0;1.6999,.3997,0;3.962,.4062,0;5.6612,.0428,0;1.9312,-.584,0;.2313,-.9837,0;2.8446,-1.0154,0;3.9403,-2.38,0;3.8781,-5.3897,0;2.3292,1.193,0;3.3333,1.1944,0;4.7973,-2.8953,0;3.0627,-2.8595,0;4.7766,-3.9002,0;3.0419,-3.8644,0;4.6924,-7.9071,0;-.498,-1.6679,0;4.713,-6.9073,0;1.2003,-1.2778,0;3.8988,-4.3899,0;3.002,-5.8717,0;-1.4552,-1.3785,0;4.7337,-5.9075,0;6.6129,.3497,0;4.3889,-1.736,0;.6239,1.1767,0;5.8217,-1.276,0;-.4785,.1449,0;5.0185,1.2086,0;2.535,-1.408,0;4.2691,-2.0033,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;4.9771,-2.4287,0;5.2879,-2.9917,0;2.5685,-2.9356,0;2.9023,-2.3859,0;5.2705,-3.8226,0;4.9397,-4.3729,0;2.8594,-4.3299,0;2.5516,-3.7665,0;5.1923,-7.9174,0;4.1925,-7.8967,0;4.6821,-8.4069,0;-.384,-2.1548,0;4.2131,-6.897,0;5.2129,-6.9176,0;
Duplicates	ChEBI180527_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t1.sdf