CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3205_s0_p7 (1106)

Formula C₂₈H₃₄ClN₂

MW 434.04

InChIKey MOYGZHXDRJNJEP-TWYYEBDNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 7.26

logP 6.6347

PSA 7.68

MR 141.168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.93187

PM7_Total_Energy_ev -4530.65148

PM7_Electronic_Energy_ev -42431.37257

PM7_Dipole_Debye 8.10499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.395

PM7_LUMO_Energy_ev -3.822

PM7_COSMO_Area_square_ang 472.67

PM7_COSMO_Volue_cubic_ang 566.1

PM7_Electron_Affinity_ev 3.822

PM7_Ionization_Energy_ev 11.395

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -7.6085

PM7_Electronigativity_ev 7.6085

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 7.644166413574541

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

SMILES c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCN(CC3)Cc4ccc(cc4)C(C)(C)C

Canonical_SMILES Clc1ccc(cc1)[C@@H]([NH+]1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)c1ccccc1

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/p+1/fC28H34ClN2/h31H/q+1

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/p+1/t27-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;.8674,-2.4976,0;-1.3875,4.1894,0;1.0784,3.9785,0;.8674,-4.508,0;2.6159,5.2737,0;;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;-.2601,2.851,0;.8674,-6.258,0;.8674,-.4976,0;.8674,1.5126,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;-.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;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates ChEBI3205_s0_p7;ChEBI61192_s0_p7;ChEBI61193_m1_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p7.sdf

Formula	C₂₈H₃₄ClN₂
MW	434.04
InChIKey	MOYGZHXDRJNJEP-TWYYEBDNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	7.26
logP	6.6347
PSA	7.68
MR	141.168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.93187
PM7_Total_Energy_ev	-4530.65148
PM7_Electronic_Energy_ev	-42431.37257
PM7_Dipole_Debye	8.10499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.395
PM7_LUMO_Energy_ev	-3.822
PM7_COSMO_Area_square_ang	472.67
PM7_COSMO_Volue_cubic_ang	566.1
PM7_Electron_Affinity_ev	3.822
PM7_Ionization_Energy_ev	11.395
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-7.6085
PM7_Electronigativity_ev	7.6085
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	7.644166413574541
OPENEYE_Name	1-[(4-~{tert}-butylphenyl)methyl]-4-[(~{S})-(4-chlorophenyl)-phenyl-methyl]piperazin-4-ium
SMILES	c1ccc(cc1)C(c2ccc(cc2)Cl)[NH+]3CCN(CC3)Cc4ccc(cc4)C(C)(C)C
Canonical_SMILES	Clc1ccc(cc1)[C@@H]([NH+]1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)c1ccccc1
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/p+1/fC28H34ClN2/h31H/q+1
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/p+1/t27-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-2.6827,5.727,0;-1.6988,5.9054,0;-3.0257,4.7876,0;-1.0511,5.1366,0;-2.3781,4.0188,0;1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;.8999,4.9625,0;2.0177,3.6355,0;1.6687,5.6101,0;2.7865,4.2831,0;.8674,-2.4976,0;-1.3875,4.1894,0;1.0784,3.9785,0;.8674,-4.508,0;2.6159,5.2737,0;;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;-.2601,2.851,0;.8674,-6.258,0;.8674,-.4976,0;.8674,1.5126,0;3.3807,5.918,0;-3.0049,6.1094,0;-1.5293,6.3758,0;-3.5181,4.7005,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;.4295,5.1319,0;2.1048,3.1432,0;1.5795,6.102,0;3.2562,4.1116,0;-.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;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	ChEBI3205_s0_p7;ChEBI61192_s0_p7;ChEBI61193_m1_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3205_s0_p7.sdf