CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111304_s0_p7 (12300)

Formula C₂₇H₄₁N₂O

MW 409.63

InChIKey SKFQAUXRVOPVSQ-CZXUENJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 5.9256

PSA 29.08

MR 136.738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.73482

PM7_Total_Energy_ev -4530.81886

PM7_Electronic_Energy_ev -44681.50061

PM7_Dipole_Debye 29.80282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.6

PM7_LUMO_Energy_ev -3.802

PM7_COSMO_Area_square_ang 457.88

PM7_COSMO_Volue_cubic_ang 570.67

PM7_Electron_Affinity_ev 3.802

PM7_Ionization_Energy_ev 10.6

PM7_Energy_Gap_ev 6.798

PM7_Global_Hardness_ev 3.399

PM7_Global_Softness_ev 0.29420417769932333

PM7_Chemical_Potential_ev -7.201

PM7_Electronigativity_ev 7.201

PM7_Back_Donation_Energy_ev -0.84975

PM7_Electrophilicity_ev 7.627890703147985

OPENEYE_Name 1-[(1~{S})-2-[(3,5-di~{tert}-butylphenyl)methoxy]-1-phenyl-ethyl]piperazin-4-ium

SMILES c1ccc(cc1)C(COCc2cc(cc(c2)C(C)(C)C)C(C)(C)C)N3CC[NH2+]CC3

Canonical_SMILES CC(c1cc(COC[C@H](c2ccccc2)N2CC[NH2+]CC2)cc(c1)C(C)(C)C)(C)C

InChI 1/C27H40N2O/c1-26(2,3)23-16-21(17-24(18-23)27(4,5)6)19-30-20-25(22-10-8-7-9-11-22)29-14-12-28-13-15-29/h7-11,16-18,25,28H,12-15,19-20H2,1-6H3/p+1/fC27H41N2O/h28H/q+1

InChI_3D 1S/C27H40N2O/c1-26(2,3)23-16-21(17-24(18-23)27(4,5)6)19-30-20-25(22-10-8-7-9-11-22)29-14-12-28-13-15-29/h7-11,16-18,25,28H,12-15,19-20H2,1-6H3/p+1/t25-/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,4,5,13,14,15,16,6,7,8,23,24,10,9,11,12,25,26,27,28,29,30/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)(26,27)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s13;s14;;;;;;;s10;;s9s24;s11s17s18s19;s12s20s21s22;s13s14;s15s16s25;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s28;/rC:.8674,-6.2631,0;-.0001,-5.7656,0;1.7349,-5.7656,0;-.0001,-4.7604,0;1.7349,-4.7604,0;-3.6339,-1.6374,0;-3.6365,-3.3725,0;-5.1378,-2.5028,0;.8674,-4.2527,0;-3.1326,-2.5027,0;-4.6339,-1.633,0;-4.6416,-3.377,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-5.9989,-1.263,0;-4.2639,-.2681,0;-5.6289,.1019,0;-6.3841,-4.39,0;-4.6535,-5.3925,0;-6.0201,-5.7565,0;-2.1326,-2.5027,0;-.1326,-2.5027,0;.8674,-2.5027,0;-5.1314,-.7655,0;-5.5188,-4.8912,0;.8674,.5075,0;.8674,-1.5027,0;-1.1326,-2.5027,0;.8674,-6.7631,0;-.4327,-6.0162,0;2.1676,-6.0162,0;-.4338,-4.5117,0;2.1686,-4.5117,0;-3.3832,-1.2047,0;-3.3858,-3.8051,0;-5.6378,-2.5006,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-5.7501,-1.6968,0;-6.2476,-.8293,0;-6.4326,-1.5118,0;-4.5126,.1657,0;-3.8302,-.0193,0;-4.0152,-.7018,0;-6.0626,-.1468,0;-5.1951,.3507,0;-5.8776,.5357,0;-6.1335,-3.9573,0;-6.6347,-4.8226,0;-6.8167,-4.1394,0;-4.9041,-5.8252,0;-4.4029,-4.9599,0;-4.2208,-5.6431,0;-6.4527,-5.5059,0;-5.5874,-6.0072,0;-6.2707,-6.1892,0;-2.1326,-2.0027,0;-2.1326,-3.0027,0;-.1326,-3.0027,0;-.1326,-2.0027,0;1.3674,-2.5027,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL111304_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p7.sdf

Formula	C₂₇H₄₁N₂O
MW	409.63
InChIKey	SKFQAUXRVOPVSQ-CZXUENJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	5.9256
PSA	29.08
MR	136.738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.73482
PM7_Total_Energy_ev	-4530.81886
PM7_Electronic_Energy_ev	-44681.50061
PM7_Dipole_Debye	29.80282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.6
PM7_LUMO_Energy_ev	-3.802
PM7_COSMO_Area_square_ang	457.88
PM7_COSMO_Volue_cubic_ang	570.67
PM7_Electron_Affinity_ev	3.802
PM7_Ionization_Energy_ev	10.6
PM7_Energy_Gap_ev	6.798
PM7_Global_Hardness_ev	3.399
PM7_Global_Softness_ev	0.29420417769932333
PM7_Chemical_Potential_ev	-7.201
PM7_Electronigativity_ev	7.201
PM7_Back_Donation_Energy_ev	-0.84975
PM7_Electrophilicity_ev	7.627890703147985
OPENEYE_Name	1-[(1~{S})-2-[(3,5-di~{tert}-butylphenyl)methoxy]-1-phenyl-ethyl]piperazin-4-ium
SMILES	c1ccc(cc1)C(COCc2cc(cc(c2)C(C)(C)C)C(C)(C)C)N3CC[NH2+]CC3
Canonical_SMILES	CC(c1cc(COC[C@H](c2ccccc2)N2CC[NH2+]CC2)cc(c1)C(C)(C)C)(C)C
InChI	1/C27H40N2O/c1-26(2,3)23-16-21(17-24(18-23)27(4,5)6)19-30-20-25(22-10-8-7-9-11-22)29-14-12-28-13-15-29/h7-11,16-18,25,28H,12-15,19-20H2,1-6H3/p+1/fC27H41N2O/h28H/q+1
InChI_3D	1S/C27H40N2O/c1-26(2,3)23-16-21(17-24(18-23)27(4,5)6)19-30-20-25(22-10-8-7-9-11-22)29-14-12-28-13-15-29/h7-11,16-18,25,28H,12-15,19-20H2,1-6H3/p+1/t25-/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,4,5,13,14,15,16,6,7,8,23,24,10,9,11,12,25,26,27,28,29,30/E:(1,2,3,4,5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)(26,27)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s13;s14;;;;;;;s10;;s9s24;s11s17s18s19;s12s20s21s22;s13s14;s15s16s25;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s28;/rC:.8674,-6.2631,0;-.0001,-5.7656,0;1.7349,-5.7656,0;-.0001,-4.7604,0;1.7349,-4.7604,0;-3.6339,-1.6374,0;-3.6365,-3.3725,0;-5.1378,-2.5028,0;.8674,-4.2527,0;-3.1326,-2.5027,0;-4.6339,-1.633,0;-4.6416,-3.377,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;-5.9989,-1.263,0;-4.2639,-.2681,0;-5.6289,.1019,0;-6.3841,-4.39,0;-4.6535,-5.3925,0;-6.0201,-5.7565,0;-2.1326,-2.5027,0;-.1326,-2.5027,0;.8674,-2.5027,0;-5.1314,-.7655,0;-5.5188,-4.8912,0;.8674,.5075,0;.8674,-1.5027,0;-1.1326,-2.5027,0;.8674,-6.7631,0;-.4327,-6.0162,0;2.1676,-6.0162,0;-.4338,-4.5117,0;2.1686,-4.5117,0;-3.3832,-1.2047,0;-3.3858,-3.8051,0;-5.6378,-2.5006,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;-5.7501,-1.6968,0;-6.2476,-.8293,0;-6.4326,-1.5118,0;-4.5126,.1657,0;-3.8302,-.0193,0;-4.0152,-.7018,0;-6.0626,-.1468,0;-5.1951,.3507,0;-5.8776,.5357,0;-6.1335,-3.9573,0;-6.6347,-4.8226,0;-6.8167,-4.1394,0;-4.9041,-5.8252,0;-4.4029,-4.9599,0;-4.2208,-5.6431,0;-6.4527,-5.5059,0;-5.5874,-6.0072,0;-6.2707,-6.1892,0;-2.1326,-2.0027,0;-2.1326,-3.0027,0;-.1326,-3.0027,0;-.1326,-2.0027,0;1.3674,-2.5027,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL111304_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p7.sdf