CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106574_p0 (6945)

Formula C₂₅H₃₄N₂O

MW 378.56

InChIKey XBKBUIPNOFRPKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 5.617

PSA 23.55

MR 122.311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.99426

PM7_Total_Energy_ev -4197.13055

PM7_Electronic_Energy_ev -38883.79497

PM7_Dipole_Debye 4.66557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.049

PM7_LUMO_Energy_ev 0.175

PM7_COSMO_Area_square_ang 405.34

PM7_COSMO_Volue_cubic_ang 524.82

PM7_Electron_Affinity_ev -0.175

PM7_Ionization_Energy_ev 8.049

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -3.937

PM7_Electronigativity_ev 3.937

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 1.8847238570038911

OPENEYE_Name 6-[benzyl(ethyl)amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one

SMILES c1ccc(cc1)CN(CC)CCCCCC(=O)c2ccc(cc2)N3CCCC3

Canonical_SMILES CCN(Cc1ccccc1)CCCCCC(=O)c1ccc(cc1)N1CCCC1

InChI 1/C25H34N2O/c1-2-26(21-22-11-5-3-6-12-22)18-8-4-7-13-25(28)23-14-16-24(17-15-23)27-19-9-10-20-27/h3,5-6,11-12,14-17H,2,4,7-10,13,18-21H2,1H3

InChI_3D 1S/C25H34N2O/c1-2-26(21-22-11-5-3-6-12-22)18-8-4-7-13-25(28)23-14-16-24(17-15-23)27-19-9-10-20-27/h3,5-6,11-12,14-17H,2,4,7-10,13,18-21H2,1H3

AuxInfo 1/0/N:18,24,1,22,2,3,21,23,14,15,6,7,20,4,5,8,9,25,16,17,19,11,10,12,13,27,26,28/E:(5,6)(9,10)(11,12)(14,15)(16,17)(19,20)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s14;s15;;s11;s13;s20;s21;s22;s18;s23;s12s16s17;s19s24s25;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:5.6801,12.5713,0;6.5484,12.0752,0;4.8134,12.0725,0;1.3645,4.0568,0;-.3705,4.0542,0;6.5499,11.07,0;4.8149,11.0673,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;5.6832,10.5609,0;.4993,2.5426,0;.4947,5.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.4198,7.5636,0;5.6847,9.5609,0;1.3599,6.0543,0;2.2252,6.5556,0;3.0905,7.057,0;3.9557,7.5583,0;6.553,8.0623,0;4.821,8.0596,0;.5008,1.5426,0;5.6862,8.5609,0;-.3721,6.0517,0;5.6793,13.0713,0;6.9806,12.3264,0;4.3803,12.3225,0;1.7967,4.3081,0;-.8036,4.3041,0;6.984,10.8219,0;4.3815,10.8179,0;1.8001,2.8036,0;-.8024,2.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;7.6691,7.997,0;7.1705,7.1302,0;7.8532,7.3142,0;6.1847,9.5617,0;5.1847,9.5602,0;1.1093,6.4869,0;1.6106,5.6217,0;1.9745,6.9883,0;2.4759,6.123,0;2.8398,7.4896,0;3.3411,6.6243,0;3.705,7.9909,0;4.2064,7.1257,0;6.3037,7.6289,0;6.8024,8.4957,0;4.5703,8.4922,0;5.0716,7.627,0;

Duplicates CHEMBL106574_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p0.sdf

Formula	C₂₅H₃₄N₂O
MW	378.56
InChIKey	XBKBUIPNOFRPKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	5.617
PSA	23.55
MR	122.311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.99426
PM7_Total_Energy_ev	-4197.13055
PM7_Electronic_Energy_ev	-38883.79497
PM7_Dipole_Debye	4.66557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.049
PM7_LUMO_Energy_ev	0.175
PM7_COSMO_Area_square_ang	405.34
PM7_COSMO_Volue_cubic_ang	524.82
PM7_Electron_Affinity_ev	-0.175
PM7_Ionization_Energy_ev	8.049
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-3.937
PM7_Electronigativity_ev	3.937
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	1.8847238570038911
OPENEYE_Name	6-[benzyl(ethyl)amino]-1-(4-pyrrolidin-1-ylphenyl)hexan-1-one
SMILES	c1ccc(cc1)CN(CC)CCCCCC(=O)c2ccc(cc2)N3CCCC3
Canonical_SMILES	CCN(Cc1ccccc1)CCCCCC(=O)c1ccc(cc1)N1CCCC1
InChI	1/C25H34N2O/c1-2-26(21-22-11-5-3-6-12-22)18-8-4-7-13-25(28)23-14-16-24(17-15-23)27-19-9-10-20-27/h3,5-6,11-12,14-17H,2,4,7-10,13,18-21H2,1H3
InChI_3D	1S/C25H34N2O/c1-2-26(21-22-11-5-3-6-12-22)18-8-4-7-13-25(28)23-14-16-24(17-15-23)27-19-9-10-20-27/h3,5-6,11-12,14-17H,2,4,7-10,13,18-21H2,1H3
AuxInfo	1/0/N:18,24,1,22,2,3,21,23,14,15,6,7,20,4,5,8,9,25,16,17,19,11,10,12,13,27,26,28/E:(5,6)(9,10)(11,12)(14,15)(16,17)(19,20)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s14;s15;;s11;s13;s20;s21;s22;s18;s23;s12s16s17;s19s24s25;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:5.6801,12.5713,0;6.5484,12.0752,0;4.8134,12.0725,0;1.3645,4.0568,0;-.3705,4.0542,0;6.5499,11.07,0;4.8149,11.0673,0;1.366,3.0516,0;-.369,3.049,0;.4962,4.553,0;5.6832,10.5609,0;.4993,2.5426,0;.4947,5.553,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.4198,7.5636,0;5.6847,9.5609,0;1.3599,6.0543,0;2.2252,6.5556,0;3.0905,7.057,0;3.9557,7.5583,0;6.553,8.0623,0;4.821,8.0596,0;.5008,1.5426,0;5.6862,8.5609,0;-.3721,6.0517,0;5.6793,13.0713,0;6.9806,12.3264,0;4.3803,12.3225,0;1.7967,4.3081,0;-.8036,4.3041,0;6.984,10.8219,0;4.3815,10.8179,0;1.8001,2.8036,0;-.8024,2.7996,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;7.6691,7.997,0;7.1705,7.1302,0;7.8532,7.3142,0;6.1847,9.5617,0;5.1847,9.5602,0;1.1093,6.4869,0;1.6106,5.6217,0;1.9745,6.9883,0;2.4759,6.123,0;2.8398,7.4896,0;3.3411,6.6243,0;3.705,7.9909,0;4.2064,7.1257,0;6.3037,7.6289,0;6.8024,8.4957,0;4.5703,8.4922,0;5.0716,7.627,0;
Duplicates	CHEMBL106574_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106574_p0.sdf