CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188572_p0 (102877)

Formula C₂₄H₂₄ClNO

MW 377.91

InChIKey JZPXQFJYBKJJBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.71

logP 6.2212

PSA 21.26

MR 114.81

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.89882

PM7_Total_Energy_ev -4019.04729

PM7_Electronic_Energy_ev -32412.89898

PM7_Dipole_Debye 3.12123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 412.27

PM7_COSMO_Volue_cubic_ang 474.7

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 2.4532759785647715

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

SMILES c1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccc(cc3)OCCNCC

Canonical_SMILES CCNCCOc1ccc(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

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/b24-23-

AuxInfo 1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-7.8032,5.2656,0;-6.9372,4.7656,0;-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;-8.0532,4.8326,0;-7.5532,5.6986,0;-8.2362,5.5156,0;-6.6872,5.1986,0;-7.1872,4.3326,0;-4.9552,4.3326,0;-5.4552,5.1986,0;-4.5891,5.6986,0;-4.0891,4.8326,0;-6.0712,3.7656,0;

Duplicates ChEBI188572_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p0.sdf

Formula	C₂₄H₂₄ClNO
MW	377.91
InChIKey	JZPXQFJYBKJJBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.71
logP	6.2212
PSA	21.26
MR	114.81
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.89882
PM7_Total_Energy_ev	-4019.04729
PM7_Electronic_Energy_ev	-32412.89898
PM7_Dipole_Debye	3.12123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	412.27
PM7_COSMO_Volue_cubic_ang	474.7
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	2.4532759785647715
OPENEYE_Name	2-[4-[(~{Z})-2-chloro-1,2-diphenyl-vinyl]phenoxy]-~{N}-ethyl-ethanamine
SMILES	c1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccc(cc3)OCCNCC
Canonical_SMILES	CCNCCOc1ccc(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
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/b24-23-
AuxInfo	1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-7.8032,5.2656,0;-6.9372,4.7656,0;-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;-8.0532,4.8326,0;-7.5532,5.6986,0;-8.2362,5.5156,0;-6.6872,5.1986,0;-7.1872,4.3326,0;-4.9552,4.3326,0;-5.4552,5.1986,0;-4.5891,5.6986,0;-4.0891,4.8326,0;-6.0712,3.7656,0;
Duplicates	ChEBI188572_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188572_p0.sdf