CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188572_p7 (102878)

Formula C₂₄H₂₅ClNO

MW 378.92

InChIKey JZPXQFJYBKJJBY-JCRGBZDQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.71

logP 4.8041

PSA 25.84

MR 116.067

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.34838

PM7_Total_Energy_ev -4026.02069

PM7_Electronic_Energy_ev -32778.14896

PM7_Dipole_Debye 32.49319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.868

PM7_LUMO_Energy_ev -4.133

PM7_COSMO_Area_square_ang 415.46

PM7_COSMO_Volue_cubic_ang 479.56

PM7_Electron_Affinity_ev 4.133

PM7_Ionization_Energy_ev 10.868

PM7_Energy_Gap_ev 6.735

PM7_Global_Hardness_ev 3.3675

PM7_Global_Softness_ev 0.2969561989606533

PM7_Chemical_Potential_ev -7.5005

PM7_Electronigativity_ev 7.5005

PM7_Back_Donation_Energy_ev -0.841875

PM7_Electrophilicity_ev 8.353006718634001

OPENEYE_Name 2-[4-[(~{Z})-2-chloro-1,2-diphenyl-vinyl]phenoxy]ethyl-ethyl-ammonium

SMILES c1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccc(cc3)OCC[NH2+]CC

Canonical_SMILES CC[NH2+]CCOc1ccc(cc1)/C(=C(/c1ccccc1)Cl)/c1ccccc1

InChI 1/C24H24ClNO/c1-2-26-17-18-27-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(25)21-11-7-4-8-12-21/h3-16,26H,2,17-18H2,1H3/p+1/fC24H25ClNO/h26H/q+1

InChI_3D 1S/C24H24ClNO/c1-2-26-17-18-27-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(25)21-11-7-4-8-12-21/h3-16,26H,2,17-18H2,1H3/p+1/b24-23-

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,15,16,17,18,19,20,27,25,26/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;s21;;s23;s22s23;s18s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;3.4731,2.7552,0;-.8675,.4975,0;.8675,.4975,0;2.6085,2.2527,0;3.476,3.7552,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,2.7553,0;2.6055,4.2578,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;1.7321,3.7604,0;-2.6071,5.2656,0;0,3.7604,0;.866,4.2604,0;-7.8032,3.2656,0;-6.9372,3.7656,0;-5.2052,4.7656,0;-4.3391,5.2656,0;-6.0712,4.2656,0;-3.4731,5.7656,0;.866,5.2604,0;0,-.5,0;3.9061,2.5052,0;-1.3001,.2469,0;1.3001,.2469,0;2.6092,1.7527,0;3.9094,4.0046,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3057,2.504,0;2.607,4.7578,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-7.5532,2.8326,0;-8.0532,3.6986,0;-8.2362,3.0156,0;-7.1872,4.1986,0;-6.6872,3.3326,0;-4.9552,4.3326,0;-5.4552,5.1986,0;-4.5891,5.6986,0;-4.0891,4.8326,0;-6.3212,4.6986,0;-5.8212,3.8326,0;

Duplicates ChEBI188572_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p7.sdf

Formula	C₂₄H₂₅ClNO
MW	378.92
InChIKey	JZPXQFJYBKJJBY-JCRGBZDQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.71
logP	4.8041
PSA	25.84
MR	116.067
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.34838
PM7_Total_Energy_ev	-4026.02069
PM7_Electronic_Energy_ev	-32778.14896
PM7_Dipole_Debye	32.49319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.868
PM7_LUMO_Energy_ev	-4.133
PM7_COSMO_Area_square_ang	415.46
PM7_COSMO_Volue_cubic_ang	479.56
PM7_Electron_Affinity_ev	4.133
PM7_Ionization_Energy_ev	10.868
PM7_Energy_Gap_ev	6.735
PM7_Global_Hardness_ev	3.3675
PM7_Global_Softness_ev	0.2969561989606533
PM7_Chemical_Potential_ev	-7.5005
PM7_Electronigativity_ev	7.5005
PM7_Back_Donation_Energy_ev	-0.841875
PM7_Electrophilicity_ev	8.353006718634001
OPENEYE_Name	2-[4-[(~{Z})-2-chloro-1,2-diphenyl-vinyl]phenoxy]ethyl-ethyl-ammonium
SMILES	c1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccc(cc3)OCC[NH2+]CC
Canonical_SMILES	CC[NH2+]CCOc1ccc(cc1)/C(=C(/c1ccccc1)Cl)/c1ccccc1
InChI	1/C24H24ClNO/c1-2-26-17-18-27-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(25)21-11-7-4-8-12-21/h3-16,26H,2,17-18H2,1H3/p+1/fC24H25ClNO/h26H/q+1
InChI_3D	1S/C24H24ClNO/c1-2-26-17-18-27-22-15-13-20(14-16-22)23(19-9-5-3-6-10-19)24(25)21-11-7-4-8-12-21/h3-16,26H,2,17-18H2,1H3/p+1/b24-23-
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,15,16,17,18,19,20,27,25,26/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;s21;;s23;s22s23;s18s24;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;3.4731,2.7552,0;-.8675,.4975,0;.8675,.4975,0;2.6085,2.2527,0;3.476,3.7552,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,2.7553,0;2.6055,4.2578,0;-1.7306,3.7579,0;-.8631,5.2604,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;1.7321,3.7604,0;-2.6071,5.2656,0;0,3.7604,0;.866,4.2604,0;-7.8032,3.2656,0;-6.9372,3.7656,0;-5.2052,4.7656,0;-4.3391,5.2656,0;-6.0712,4.2656,0;-3.4731,5.7656,0;.866,5.2604,0;0,-.5,0;3.9061,2.5052,0;-1.3001,.2469,0;1.3001,.2469,0;2.6092,1.7527,0;3.9094,4.0046,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3057,2.504,0;2.607,4.7578,0;-1.7299,3.2579,0;-.4297,5.5098,0;-3.0334,4.0092,0;-1.7322,6.263,0;-7.5532,2.8326,0;-8.0532,3.6986,0;-8.2362,3.0156,0;-7.1872,4.1986,0;-6.6872,3.3326,0;-4.9552,4.3326,0;-5.4552,5.1986,0;-4.5891,5.6986,0;-4.0891,4.8326,0;-6.3212,4.6986,0;-5.8212,3.8326,0;
Duplicates	ChEBI188572_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p7.sdf