CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180527_t0 (96343)

Formula C₂₃H₂₅ClN₂O₃

MW 412.92

InChIKey XTEULJRKHVVHLA-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 2.5

logP 4.318

PSA 62.66

MR 117.791

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.0871

PM7_Total_Energy_ev -4687.83441

PM7_Electronic_Energy_ev -40290.41642

PM7_Dipole_Debye 4.75324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 413.14

PM7_COSMO_Volue_cubic_ang 484.53

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.603518254879449

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

SMILES c1cc(cc2c1C(=C3CCN(CC3)C(=O)OCC)c4c(ccc(n4)CO)CC2)Cl

Canonical_SMILES CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nc(CO)cc3)Cl)CC1

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/h5-8,13,27H,2-4,9-12,14H2,1H3

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/h5-8,13,27H,2-4,9-12,14H2,1H3

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:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;d7;s4;s6s10;d12;;s7;s8s15;s13;s13;s17;s18;;s11;s21;s10d11;s14s19s20;d14;s22;s14s23;s9;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;.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;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;3.7425,-8.2719,0;-.498,-1.6679,0;3.7381,-7.2719,0;1.2003,-1.2778,0;2.8611,-4.7758,0;2.0017,-6.2795,0;-1.2273,-2.3521,0;3.7337,-6.2719,0;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;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;4.2425,-8.2697,0;3.2425,-8.2741,0;3.7447,-8.7719,0;-.1559,-2.0326,0;-.8401,-1.3033,0;3.2381,-7.2741,0;4.2381,-7.2697,0;-1.1133,-2.839,0;

Duplicates ChEBI180527_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t0.sdf

Formula	C₂₃H₂₅ClN₂O₃
MW	412.92
InChIKey	XTEULJRKHVVHLA-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	2.5
logP	4.318
PSA	62.66
MR	117.791
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.0871
PM7_Total_Energy_ev	-4687.83441
PM7_Electronic_Energy_ev	-40290.41642
PM7_Dipole_Debye	4.75324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	413.14
PM7_COSMO_Volue_cubic_ang	484.53
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.603518254879449
OPENEYE_Name	ethyl 4-[13-chloro-5-(hydroxymethyl)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]piperidine-1-carboxylate
SMILES	c1cc(cc2c1C(=C3CCN(CC3)C(=O)OCC)c4c(ccc(n4)CO)CC2)Cl
Canonical_SMILES	CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nc(CO)cc3)Cl)CC1
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/h5-8,13,27H,2-4,9-12,14H2,1H3
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/h5-8,13,27H,2-4,9-12,14H2,1H3
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:54nCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s5d6;s3d5;d7;s4;s6s10;d12;;s7;s8s15;s13;s13;s17;s18;;s11;s21;s10d11;s14s19s20;d14;s22;s14s23;s9;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;.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;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;3.7425,-8.2719,0;-.498,-1.6679,0;3.7381,-7.2719,0;1.2003,-1.2778,0;2.8611,-4.7758,0;2.0017,-6.2795,0;-1.2273,-2.3521,0;3.7337,-6.2719,0;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;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;4.2425,-8.2697,0;3.2425,-8.2741,0;3.7447,-8.7719,0;-.1559,-2.0326,0;-.8401,-1.3033,0;3.2381,-7.2741,0;4.2381,-7.2697,0;-1.1133,-2.839,0;
Duplicates	ChEBI180527_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180527_t0.sdf