CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104063_p7 (4194)

Formula C₂₀H₂₃ClN₃O₂

MW 372.87

InChIKey IQYIVLCWFWBASZ-NGDWOTRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.1557

PSA 42.82

MR 112.546

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.66502

PM7_Total_Energy_ev -4175.77612

PM7_Electronic_Energy_ev -33495.09012

PM7_Dipole_Debye 12.52396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.603

PM7_LUMO_Energy_ev -3.447

PM7_COSMO_Area_square_ang 380.17

PM7_COSMO_Volue_cubic_ang 440.01

PM7_Electron_Affinity_ev 3.447

PM7_Ionization_Energy_ev 11.603

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -7.525

PM7_Electronigativity_ev 7.525

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 6.942818170671898

OPENEYE_Name 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethyl]-1,3-benzoxazol-2-one

SMILES c1ccc2c(c1)n(c(=O)o2)CC[NH+]3CCN(CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)CN1CC[NH+](CC1)CCn1c(=O)oc2c1cccc2

InChI 1/C20H22ClN3O2/c21-17-7-5-16(6-8-17)15-23-11-9-22(10-12-23)13-14-24-18-3-1-2-4-19(18)26-20(24)25/h1-8H,9-15H2/p+1/fC20H23ClN3O2/h22H/q+1

InChI_3D 1S/C20H22ClN3O2/c21-17-7-5-16(6-8-17)15-23-11-9-22(10-12-23)13-14-24-18-3-1-2-4-19(18)26-20(24)25/h1-8H,9-15H2/p+1

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,16,17,14,15,20,19,18,9,12,10,11,13,26,23,22,21,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;s9;;s19;s10s13s19;s14s15s18;s16s17s20;d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;0,1.0058,0;2.9593,-8.3817,0;1.3519,-7.7286,0;.868,-.4978,0;.868,1.5138,0;2.5809,-9.313,0;.9735,-8.6598,0;2.3429,-7.5942,0;1.736,-.0012,0;1.736,1.0058,0;1.5861,-9.4568,0;3.2858,.5023,0;2.4794,-4.9538,0;4.0866,-5.6069,0;2.8578,-4.0227,0;4.465,-4.6757,0;2.7193,-6.6678,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,-.3125,0;3.0957,-5.7414,0;3.8524,-3.879,0;4.2858,.5024,0;2.6938,1.3169,0;1.2096,-10.3832,0;-.4327,-.2506,0;-.4337,1.2545,0;3.4544,-8.3124,0;1.0454,-7.3335,0;.8677,-.9978,0;.868,2.0138,0;2.8891,-9.7067,0;.478,-8.727,0;2.1448,-5.3254,0;2.0557,-4.6884,0;4.5754,-5.7122,0;4.0673,-6.1065,0;2.3687,-3.9187,0;2.8743,-3.5229,0;4.8017,-4.3061,0;4.888,-4.9423,0;2.2561,-6.4796,0;3.1825,-6.856,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.2948,-3.646,0;

Duplicates CHEMBL104063_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p7.sdf

Formula	C₂₀H₂₃ClN₃O₂
MW	372.87
InChIKey	IQYIVLCWFWBASZ-NGDWOTRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.1557
PSA	42.82
MR	112.546
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.66502
PM7_Total_Energy_ev	-4175.77612
PM7_Electronic_Energy_ev	-33495.09012
PM7_Dipole_Debye	12.52396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.603
PM7_LUMO_Energy_ev	-3.447
PM7_COSMO_Area_square_ang	380.17
PM7_COSMO_Volue_cubic_ang	440.01
PM7_Electron_Affinity_ev	3.447
PM7_Ionization_Energy_ev	11.603
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-7.525
PM7_Electronigativity_ev	7.525
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	6.942818170671898
OPENEYE_Name	3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-ium-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILES	c1ccc2c(c1)n(c(=O)o2)CC[NH+]3CCN(CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)CN1CC[NH+](CC1)CCn1c(=O)oc2c1cccc2
InChI	1/C20H22ClN3O2/c21-17-7-5-16(6-8-17)15-23-11-9-22(10-12-23)13-14-24-18-3-1-2-4-19(18)26-20(24)25/h1-8H,9-15H2/p+1/fC20H23ClN3O2/h22H/q+1
InChI_3D	1S/C20H22ClN3O2/c21-17-7-5-16(6-8-17)15-23-11-9-22(10-12-23)13-14-24-18-3-1-2-4-19(18)26-20(24)25/h1-8H,9-15H2/p+1
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,16,17,14,15,20,19,18,9,12,10,11,13,26,23,22,21,24,25/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;s9;;s19;s10s13s19;s14s15s18;s16s17s20;d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:;0,1.0058,0;2.9593,-8.3817,0;1.3519,-7.7286,0;.868,-.4978,0;.868,1.5138,0;2.5809,-9.313,0;.9735,-8.6598,0;2.3429,-7.5942,0;1.736,-.0012,0;1.736,1.0058,0;1.5861,-9.4568,0;3.2858,.5023,0;2.4794,-4.9538,0;4.0866,-5.6069,0;2.8578,-4.0227,0;4.465,-4.6757,0;2.7193,-6.6678,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,-.3125,0;3.0957,-5.7414,0;3.8524,-3.879,0;4.2858,.5024,0;2.6938,1.3169,0;1.2096,-10.3832,0;-.4327,-.2506,0;-.4337,1.2545,0;3.4544,-8.3124,0;1.0454,-7.3335,0;.8677,-.9978,0;.868,2.0138,0;2.8891,-9.7067,0;.478,-8.727,0;2.1448,-5.3254,0;2.0557,-4.6884,0;4.5754,-5.7122,0;4.0673,-6.1065,0;2.3687,-3.9187,0;2.8743,-3.5229,0;4.8017,-4.3061,0;4.888,-4.9423,0;2.2561,-6.4796,0;3.1825,-6.856,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.2948,-3.646,0;
Duplicates	CHEMBL104063_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104063_p7.sdf