CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104514_p7 (4696)

Formula C₂₁H₂₅ClN₃O

MW 370.9

InChIKey YYGBJEARVDBSJM-ZXDGICDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.2019

PSA 27.99

MR 117.446

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.38144

PM7_Total_Energy_ev -4030.54776

PM7_Electronic_Energy_ev -33610.89568

PM7_Dipole_Debye 9.80048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.498

PM7_LUMO_Energy_ev -4.255

PM7_COSMO_Area_square_ang 390.16

PM7_COSMO_Volue_cubic_ang 456.39

PM7_Electron_Affinity_ev 4.255

PM7_Ionization_Energy_ev 10.498

PM7_Energy_Gap_ev 6.243

PM7_Global_Hardness_ev 3.1215

PM7_Global_Softness_ev 0.3203588018580811

PM7_Chemical_Potential_ev -7.3765

PM7_Electronigativity_ev 7.3765

PM7_Back_Donation_Energy_ev -0.780375

PM7_Electrophilicity_ev 8.715802058305302

OPENEYE_Name 1-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-[(1~{S})-indolin-1-yl]ethanone

SMILES c1ccc2c(c1)CCN2CC(=O)N3CC[NH+](CC3)Cc4ccc(cc4)Cl

Canonical_SMILES Clc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)CN1CCc2c1cccc2

InChI 1/C21H24ClN3O/c22-19-7-5-17(6-8-19)15-23-11-13-24(14-12-23)21(26)16-25-10-9-18-3-1-2-4-20(18)25/h1-8H,9-16H2/p+1/fC21H25ClN3O/h23H/q+1

InChI_3D 1S/C21H24ClN3O/c22-19-7-5-17(6-8-19)15-23-11-13-24(14-12-23)21(26)16-25-10-9-18-3-1-2-4-20(18)25/h1-8H,9-16H2/p+1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,14,15,18,19,16,17,20,21,10,9,12,11,13,26,24,23,22,25/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s10;s13;s11s15s21;s13s16s17;s18s19s20;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0058,0;.868,-.4978,0;-2.0383,5.0424,0;-1.8001,6.761,0;.868,1.5138,0;-3.034,5.1804,0;-2.7958,6.899,0;1.736,-.0012,0;-1.4264,5.8335,0;1.736,1.0058,0;-3.4178,6.1094,0;3.3118,3.219,0;2.6938,-.3125,0;3.2858,.5023,0;1.6651,3.7515,0;2.9543,4.9124,0;.9926,4.4985,0;2.2818,5.6593,0;-.4359,5.6962,0;3.0028,2.268,0;2.6938,1.3169,0;2.6427,3.9622,0;1.2976,5.456,0;4.29,3.4269,0;-4.4083,6.2466,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-1.8494,4.5795,0;-1.4925,7.1552,0;.868,2.0138,0;-3.3399,4.7849,0;-2.9827,7.3628,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.8533,3.2883,0;1.2413,3.4862,0;3.2625,5.3061,0;3.3953,4.6768,0;.6855,4.1039,0;.5502,4.7315,0;2.0962,6.1236,0;2.7063,5.9234,0;-.3672,6.1915,0;-.5045,5.2009,0;3.4783,2.1135,0;2.5273,2.4225,0;1.2811,5.9557,0;

Duplicates CHEMBL104514_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p7.sdf

Formula	C₂₁H₂₅ClN₃O
MW	370.9
InChIKey	YYGBJEARVDBSJM-ZXDGICDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.2019
PSA	27.99
MR	117.446
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.38144
PM7_Total_Energy_ev	-4030.54776
PM7_Electronic_Energy_ev	-33610.89568
PM7_Dipole_Debye	9.80048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.498
PM7_LUMO_Energy_ev	-4.255
PM7_COSMO_Area_square_ang	390.16
PM7_COSMO_Volue_cubic_ang	456.39
PM7_Electron_Affinity_ev	4.255
PM7_Ionization_Energy_ev	10.498
PM7_Energy_Gap_ev	6.243
PM7_Global_Hardness_ev	3.1215
PM7_Global_Softness_ev	0.3203588018580811
PM7_Chemical_Potential_ev	-7.3765
PM7_Electronigativity_ev	7.3765
PM7_Back_Donation_Energy_ev	-0.780375
PM7_Electrophilicity_ev	8.715802058305302
OPENEYE_Name	1-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-[(1~{S})-indolin-1-yl]ethanone
SMILES	c1ccc2c(c1)CCN2CC(=O)N3CC[NH+](CC3)Cc4ccc(cc4)Cl
Canonical_SMILES	Clc1ccc(cc1)C[NH+]1CCN(CC1)C(=O)CN1CCc2c1cccc2
InChI	1/C21H24ClN3O/c22-19-7-5-17(6-8-19)15-23-11-13-24(14-12-23)21(26)16-25-10-9-18-3-1-2-4-20(18)25/h1-8H,9-16H2/p+1/fC21H25ClN3O/h23H/q+1
InChI_3D	1S/C21H24ClN3O/c22-19-7-5-17(6-8-19)15-23-11-13-24(14-12-23)21(26)16-25-10-9-18-3-1-2-4-20(18)25/h1-8H,9-16H2/p+1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,14,15,18,19,16,17,20,21,10,9,12,11,13,26,24,23,22,25/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;;s9;s14;;;s16;s17;s10;s13;s11s15s21;s13s16s17;s18s19s20;d13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0058,0;.868,-.4978,0;-2.0383,5.0424,0;-1.8001,6.761,0;.868,1.5138,0;-3.034,5.1804,0;-2.7958,6.899,0;1.736,-.0012,0;-1.4264,5.8335,0;1.736,1.0058,0;-3.4178,6.1094,0;3.3118,3.219,0;2.6938,-.3125,0;3.2858,.5023,0;1.6651,3.7515,0;2.9543,4.9124,0;.9926,4.4985,0;2.2818,5.6593,0;-.4359,5.6962,0;3.0028,2.268,0;2.6938,1.3169,0;2.6427,3.9622,0;1.2976,5.456,0;4.29,3.4269,0;-4.4083,6.2466,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-1.8494,4.5795,0;-1.4925,7.1552,0;.868,2.0138,0;-3.3399,4.7849,0;-2.9827,7.3628,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;1.8533,3.2883,0;1.2413,3.4862,0;3.2625,5.3061,0;3.3953,4.6768,0;.6855,4.1039,0;.5502,4.7315,0;2.0962,6.1236,0;2.7063,5.9234,0;-.3672,6.1915,0;-.5045,5.2009,0;3.4783,2.1135,0;2.5273,2.4225,0;1.2811,5.9557,0;
Duplicates	CHEMBL104514_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104514_p7.sdf