CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180532 (96348)

Formula C₂₃H₂₅ClN₂O₃

MW 412.92

InChIKey BCKYTUFUNAGTDV-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 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 2.56

logP 4.318

PSA 62.66

MR 117.791

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.1235

PM7_Total_Energy_ev -4687.77665

PM7_Electronic_Energy_ev -40630.24097

PM7_Dipole_Debye 7.19553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 407.99

PM7_COSMO_Volue_cubic_ang 484.73

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 2.6003101573345675

OPENEYE_Name ethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate

SMILES c1cc(cc2c1C(=C3CCN(CC3)C(=O)OCC)c4c(c(ccn4)CO)CC2)Cl

Canonical_SMILES CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3CO)Cl)CC1

InChI 1/C23H25ClN2O3/c1-2-29-23(28)26-11-8-15(9-12-26)21-19-6-4-18(24)13-16(19)3-5-20-17(14-27)7-10-25-22(20)21/h4,6-7,10,13,27H,2-3,5,8-9,11-12,14H2,1H3

InChI_3D 1S/C23H25ClN2O3/c1-2-29-23(28)26-11-8-15(9-12-26)21-19-6-4-18(24)13-16(19)3-5-20-17(14-27)7-10-25-22(20)21/h4,6-7,10,13,27H,2-3,5,8-9,11-12,14H2,1H3

AuxInfo 1/0/N:21,23,15,2,16,1,3,17,18,5,19,20,4,22,13,7,9,10,6,8,12,11,14,29,24,25,27,26,28/E:(8,9)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4d6;;s3d8;s2d4;s8;s6s11;d12;;s7;s8s15;s13;s13;s17;s18;;s9;s21;s5d11;s14s19s20;d14;s22;s14s23;s10;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:4.4941,-1.2472,0;5.451,-.9405,0;;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;3.962,.4062,0;1.6999,.3997,0;.7377,.6898,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.8688,-6.5257,0;3.3333,1.1944,0;2.3292,1.193,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;3.7458,-9.0219,0;.3396,2.3939,0;3.7414,-8.0219,0;1.2003,-1.2778,0;2.8611,-4.7758,0;2.005,-7.0295,0;.1121,3.3677,0;3.737,-7.0219,0;6.6129,.3497,0;4.3889,-1.736,0;5.8217,-1.276,0;-.4785,.1449,0;5.0185,1.2086,0;-.1333,-1.3258,0;3.2216,1.6818,0;3.7837,1.4116,0;1.8782,1.409,0;2.4396,1.6807,0;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;4.2458,-9.0197,0;3.2458,-9.0241,0;3.748,-9.5219,0;-.1473,2.2802,0;.8265,2.5077,0;3.2414,-8.0241,0;4.2414,-8.0197,0;-.3665,3.5126,0;

Duplicates ChEBI180532

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180532.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180532.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180532.sdf

Formula	C₂₃H₂₅ClN₂O₃
MW	412.92
InChIKey	BCKYTUFUNAGTDV-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	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	2.56
logP	4.318
PSA	62.66
MR	117.791
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.1235
PM7_Total_Energy_ev	-4687.77665
PM7_Electronic_Energy_ev	-40630.24097
PM7_Dipole_Debye	7.19553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	407.99
PM7_COSMO_Volue_cubic_ang	484.73
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	2.6003101573345675
OPENEYE_Name	ethyl 4-[13-chloro-7-(hydroxymethyl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
SMILES	c1cc(cc2c1C(=C3CCN(CC3)C(=O)OCC)c4c(c(ccn4)CO)CC2)Cl
Canonical_SMILES	CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3CO)Cl)CC1
InChI	1/C23H25ClN2O3/c1-2-29-23(28)26-11-8-15(9-12-26)21-19-6-4-18(24)13-16(19)3-5-20-17(14-27)7-10-25-22(20)21/h4,6-7,10,13,27H,2-3,5,8-9,11-12,14H2,1H3
InChI_3D	1S/C23H25ClN2O3/c1-2-29-23(28)26-11-8-15(9-12-26)21-19-6-4-18(24)13-16(19)3-5-20-17(14-27)7-10-25-22(20)21/h4,6-7,10,13,27H,2-3,5,8-9,11-12,14H2,1H3
AuxInfo	1/0/N:21,23,15,2,16,1,3,17,18,5,19,20,4,22,13,7,9,10,6,8,12,11,14,29,24,25,27,26,28/E:(8,9)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s4d6;;s3d8;s2d4;s8;s6s11;d12;;s7;s8s15;s13;s13;s17;s18;;s9;s21;s5d11;s14s19s20;d14;s22;s14s23;s10;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;/rC:4.4941,-1.2472,0;5.451,-.9405,0;;4.9146,.7195,0;.2313,-.9837,0;3.7517,-.5772,0;3.962,.4062,0;1.6999,.3997,0;.7377,.6898,0;5.6612,.0428,0;1.9312,-.584,0;2.8446,-1.0154,0;2.8523,-2.7654,0;2.8688,-6.5257,0;3.3333,1.1944,0;2.3292,1.193,0;3.722,-3.2591,0;1.987,-3.2667,0;3.7264,-4.2643,0;1.9914,-4.2719,0;3.7458,-9.0219,0;.3396,2.3939,0;3.7414,-8.0219,0;1.2003,-1.2778,0;2.8611,-4.7758,0;2.005,-7.0295,0;.1121,3.3677,0;3.737,-7.0219,0;6.6129,.3497,0;4.3889,-1.736,0;5.8217,-1.276,0;-.4785,.1449,0;5.0185,1.2086,0;-.1333,-1.3258,0;3.2216,1.6818,0;3.7837,1.4116,0;1.8782,1.409,0;2.4396,1.6807,0;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;4.2458,-9.0197,0;3.2458,-9.0241,0;3.748,-9.5219,0;-.1473,2.2802,0;.8265,2.5077,0;3.2414,-8.0241,0;4.2414,-8.0197,0;-.3665,3.5126,0;
Duplicates	ChEBI180532
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180532.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180532.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180532.sdf