CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3205_s0_p0 (1105)

Formula C₂₈H₃₃ClN₂

MW 433.04

InChIKey MOYGZHXDRJNJEP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.26

logP 6.4205

PSA 6.48

MR 140.205

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.61779

PM7_Total_Energy_ev -4523.16283

PM7_Electronic_Energy_ev -41874.54238

PM7_Dipole_Debye 2.59457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 471.45

PM7_COSMO_Volue_cubic_ang 561.11

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 2.3650985452839044

OPENEYE_Name 1-[(4-~{tert}-butylphenyl)methyl]-4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]piperazine

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)Cc4ccc(cc4)C(C)(C)C

Canonical_SMILES Clc1ccc(cc1)[C@H](c1ccccc1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C

InChI 1/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3

InChI_3D 1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/t27-/m0/s1

AuxInfo 1/0/N:23,24,25,1,2,3,4,5,6,7,10,11,8,9,12,13,19,20,21,22,26,14,15,16,17,18,27,28,31,29,30/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;s6d7;d4s5;s10d11;s8d9;s12d13;;;s19;s20;;;;s14;s15s16;s17s23s24s25;s19s20s26;s21s22s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;3.1149,4.1301,0;3.1149,2.3951,0;4.1201,4.1301,0;4.1201,2.3951,0;.8674,-2.4976,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,-4.508,0;4.6278,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,-6.258,0;-.1326,-6.258,0;.8674,-7.258,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-6.258,0;.8674,-.4976,0;.8674,1.5126,0;5.6278,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;2.8643,4.5627,0;2.8643,1.9625,0;4.3688,4.5638,0;4.3688,1.9614,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8674,-5.758,0;1.8674,-6.758,0;2.3674,-6.258,0;-.1326,-6.758,0;-.1326,-5.758,0;-.6326,-6.258,0;1.3674,-7.258,0;.3674,-7.258,0;.8674,-7.758,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;

Duplicates ChEBI3205_s0_p0;ChEBI61193_m1_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p0.sdf

Formula	C₂₈H₃₃ClN₂
MW	433.04
InChIKey	MOYGZHXDRJNJEP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.26
logP	6.4205
PSA	6.48
MR	140.205
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.61779
PM7_Total_Energy_ev	-4523.16283
PM7_Electronic_Energy_ev	-41874.54238
PM7_Dipole_Debye	2.59457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	471.45
PM7_COSMO_Volue_cubic_ang	561.11
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	2.3650985452839044
OPENEYE_Name	1-[(4-~{tert}-butylphenyl)methyl]-4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]piperazine
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)Cc4ccc(cc4)C(C)(C)C
Canonical_SMILES	Clc1ccc(cc1)[C@H](c1ccccc1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
InChI	1/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
InChI_3D	1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/t27-/m0/s1
AuxInfo	1/0/N:23,24,25,1,2,3,4,5,6,7,10,11,8,9,12,13,19,20,21,22,26,14,15,16,17,18,27,28,31,29,30/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;s6d7;d4s5;s10d11;s8d9;s12d13;;;s19;s20;;;;s14;s15s16;s17s23s24s25;s19s20s26;s21s22s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;3.1149,4.1301,0;3.1149,2.3951,0;4.1201,4.1301,0;4.1201,2.3951,0;.8674,-2.4976,0;.8674,5.0126,0;2.6174,3.2626,0;.8674,-4.508,0;4.6278,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,-6.258,0;-.1326,-6.258,0;.8674,-7.258,0;.8674,-1.4976,0;.8674,3.2626,0;.8674,-6.258,0;.8674,-.4976,0;.8674,1.5126,0;5.6278,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;2.8643,4.5627,0;2.8643,1.9625,0;4.3688,4.5638,0;4.3688,1.9614,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8674,-5.758,0;1.8674,-6.758,0;2.3674,-6.258,0;-.1326,-6.758,0;-.1326,-5.758,0;-.6326,-6.258,0;1.3674,-7.258,0;.3674,-7.258,0;.8674,-7.758,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;
Duplicates	ChEBI3205_s0_p0;ChEBI61193_m1_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p0.sdf