CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111304_s0_p0 (12299)

Formula C₂₇H₄₀N₂O

MW 408.63

InChIKey SKFQAUXRVOPVSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 5.7114

PSA 24.5

MR 135.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.09232

PM7_Total_Energy_ev -4523.68622

PM7_Electronic_Energy_ev -44270.16094

PM7_Dipole_Debye 1.53344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev 0.391

PM7_COSMO_Area_square_ang 453.87

PM7_COSMO_Volue_cubic_ang 565.46

PM7_Electron_Affinity_ev -0.391

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 9.194

PM7_Global_Hardness_ev 4.597

PM7_Global_Softness_ev 0.2175331738090059

PM7_Chemical_Potential_ev -4.206

PM7_Electronigativity_ev 4.206

PM7_Back_Donation_Energy_ev -1.14925

PM7_Electrophilicity_ev 1.9241283445725472

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

SMILES c1ccc(cc1)C(COCc2cc(cc(c2)C(C)(C)C)C(C)(C)C)N3CCNCC3

Canonical_SMILES CC(c1cc(COC[C@H](c2ccccc2)N2CCNCC2)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

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/t25-/m1/s1

AuxInfo 1/0/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)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;5.3687,4.1279,0;5.3713,2.3928,0;6.8726,3.2625,0;.8674,5.0126,0;4.8674,3.2626,0;6.3687,4.1323,0;6.3764,2.3883,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.3718,6.1478,0;8.1068,5.1529,0;7.7368,6.5178,0;8.1189,1.3753,0;6.3883,.3728,0;7.7549,.0088,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;7.2393,5.6504,0;7.2536,.8741,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;5.118,4.5606,0;5.1206,1.9602,0;7.3726,3.2647,0;-.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;6.1231,5.7141,0;6.6206,6.5816,0;5.9381,6.3966,0;8.3555,5.5866,0;7.858,4.7191,0;8.5405,4.9041,0;7.303,6.7666,0;8.1705,6.2691,0;7.9855,6.9516,0;7.8683,1.808,0;8.3695,.9427,0;8.5515,1.6259,0;6.6389,-.0599,0;6.1377,.8054,0;5.9556,.1222,0;8.1875,.2594,0;7.3222,-.2419,0;8.0055,-.4239,0;3.8674,3.7626,0;3.8674,2.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;

Duplicates CHEMBL111304_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p0.sdf

Formula	C₂₇H₄₀N₂O
MW	408.63
InChIKey	SKFQAUXRVOPVSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	5.7114
PSA	24.5
MR	135.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.09232
PM7_Total_Energy_ev	-4523.68622
PM7_Electronic_Energy_ev	-44270.16094
PM7_Dipole_Debye	1.53344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	0.391
PM7_COSMO_Area_square_ang	453.87
PM7_COSMO_Volue_cubic_ang	565.46
PM7_Electron_Affinity_ev	-0.391
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	9.194
PM7_Global_Hardness_ev	4.597
PM7_Global_Softness_ev	0.2175331738090059
PM7_Chemical_Potential_ev	-4.206
PM7_Electronigativity_ev	4.206
PM7_Back_Donation_Energy_ev	-1.14925
PM7_Electrophilicity_ev	1.9241283445725472
OPENEYE_Name	1-[(1~{S})-2-[(3,5-di~{tert}-butylphenyl)methoxy]-1-phenyl-ethyl]piperazine
SMILES	c1ccc(cc1)C(COCc2cc(cc(c2)C(C)(C)C)C(C)(C)C)N3CCNCC3
Canonical_SMILES	CC(c1cc(COC[C@H](c2ccccc2)N2CCNCC2)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
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/t25-/m1/s1
AuxInfo	1/0/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)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8674,7.023,0;1.7349,6.5255,0;-.0001,6.5255,0;1.7349,5.5203,0;-.0001,5.5203,0;5.3687,4.1279,0;5.3713,2.3928,0;6.8726,3.2625,0;.8674,5.0126,0;4.8674,3.2626,0;6.3687,4.1323,0;6.3764,2.3883,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.3718,6.1478,0;8.1068,5.1529,0;7.7368,6.5178,0;8.1189,1.3753,0;6.3883,.3728,0;7.7549,.0088,0;3.8674,3.2626,0;1.8674,3.2626,0;.8674,3.2626,0;7.2393,5.6504,0;7.2536,.8741,0;.8674,-.4976,0;.8674,1.5126,0;2.8674,3.2626,0;.8674,7.523,0;2.1676,6.7761,0;-.4327,6.7761,0;2.1686,5.2716,0;-.4338,5.2716,0;5.118,4.5606,0;5.1206,1.9602,0;7.3726,3.2647,0;-.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;6.1231,5.7141,0;6.6206,6.5816,0;5.9381,6.3966,0;8.3555,5.5866,0;7.858,4.7191,0;8.5405,4.9041,0;7.303,6.7666,0;8.1705,6.2691,0;7.9855,6.9516,0;7.8683,1.808,0;8.3695,.9427,0;8.5515,1.6259,0;6.6389,-.0599,0;6.1377,.8054,0;5.9556,.1222,0;8.1875,.2594,0;7.3222,-.2419,0;8.0055,-.4239,0;3.8674,3.7626,0;3.8674,2.7626,0;1.8674,3.7626,0;1.8674,2.7626,0;.3674,3.2626,0;.8674,-.9976,0;
Duplicates	CHEMBL111304_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111304_s0_p0.sdf