CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104412_p0 (4583)

Formula C₂₂H₂₃ClN₂O₂

MW 382.89

InChIKey QCDOXSWVWTZJJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.1042

PSA 34.47

MR 112.868

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.57918

PM7_Total_Energy_ev -4241.55428

PM7_Electronic_Energy_ev -34904.37936

PM7_Dipole_Debye 2.309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 392.81

PM7_COSMO_Volue_cubic_ang 459.25

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.696188625916263

OPENEYE_Name (3-chlorophenyl)-[2-methyl-1-(2-morpholinoethyl)indol-3-yl]methanone

SMILES c1ccc2c(c1)c(c(n2CCN3CCOCC3)C)C(=O)c4cccc(c4)Cl

Canonical_SMILES Clc1cccc(c1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1

InChI 1/C22H23ClN2O2/c1-16-21(22(26)17-5-4-6-18(23)15-17)19-7-2-3-8-20(19)25(16)10-9-24-11-13-27-14-12-24/h2-8,15H,9-14H2,1H3

InChI_3D 1S/C22H23ClN2O2/c1-16-21(22(26)17-5-4-6-18(23)15-17)19-7-2-3-8-20(19)25(16)10-9-24-11-13-27-14-12-24/h2-8,15H,9-14H2,1H3

AuxInfo 1/0/N:20,1,2,3,5,7,4,6,22,21,16,17,18,19,8,14,10,13,9,12,11,15,27,24,23,25,26/E:(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;s9;d6s9;d7s8;d11;s10s11;;;s16;s17;s14;;s21;s12s14s21;s16s17s22;d15;s18s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;2.207,-4.4176,0;.868,-.4978,0;2.8729,-3.6715,0;.868,1.5138,0;1.2235,-4.21,0;1.5818,-2.5124,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;.9059,-3.2563,0;3.2858,.5023,0;3.2345,-1.9769,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;4.2126,-2.1848,0;4.242,6.0821,0;-.0726,-3.0498,0;-.4327,-.2506,0;-.4337,1.2545,0;2.3628,-4.8927,0;.8677,-.9978,0;3.3621,-3.7748,0;.868,2.0138,0;.8905,-4.583,0;1.428,-2.0366,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL104412_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p0.sdf

Formula	C₂₂H₂₃ClN₂O₂
MW	382.89
InChIKey	QCDOXSWVWTZJJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.1042
PSA	34.47
MR	112.868
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.57918
PM7_Total_Energy_ev	-4241.55428
PM7_Electronic_Energy_ev	-34904.37936
PM7_Dipole_Debye	2.309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	392.81
PM7_COSMO_Volue_cubic_ang	459.25
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.696188625916263
OPENEYE_Name	(3-chlorophenyl)-[2-methyl-1-(2-morpholinoethyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)c(c(n2CCN3CCOCC3)C)C(=O)c4cccc(c4)Cl
Canonical_SMILES	Clc1cccc(c1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1
InChI	1/C22H23ClN2O2/c1-16-21(22(26)17-5-4-6-18(23)15-17)19-7-2-3-8-20(19)25(16)10-9-24-11-13-27-14-12-24/h2-8,15H,9-14H2,1H3
InChI_3D	1S/C22H23ClN2O2/c1-16-21(22(26)17-5-4-6-18(23)15-17)19-7-2-3-8-20(19)25(16)10-9-24-11-13-27-14-12-24/h2-8,15H,9-14H2,1H3
AuxInfo	1/0/N:20,1,2,3,5,7,4,6,22,21,16,17,18,19,8,14,10,13,9,12,11,15,27,24,23,25,26/E:(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;s9;d6s9;d7s8;d11;s10s11;;;s16;s17;s14;;s21;s12s14s21;s16s17s22;d15;s18s19;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:;0,1.0058,0;2.207,-4.4176,0;.868,-.4978,0;2.8729,-3.6715,0;.868,1.5138,0;1.2235,-4.21,0;1.5818,-2.5124,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;.9059,-3.2563,0;3.2858,.5023,0;3.2345,-1.9769,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;4.2126,-2.1848,0;4.242,6.0821,0;-.0726,-3.0498,0;-.4327,-.2506,0;-.4337,1.2545,0;2.3628,-4.8927,0;.8677,-.9978,0;3.3621,-3.7748,0;.868,2.0138,0;.8905,-4.583,0;1.428,-2.0366,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL104412_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104412_p0.sdf