CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185410_p0 (2527189)

Formula C₂₃H₃₁N₃O

MW 365.52

InChIKey DFCPABDJJAUVTF-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.3777

PSA 35.58

MR 120.629

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.66784

PM7_Total_Energy_ev -4097.50992

PM7_Electronic_Energy_ev -34525.91791

PM7_Dipole_Debye 3.30592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.714

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 416.88

PM7_COSMO_Volue_cubic_ang 483.09

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 7.714

PM7_Energy_Gap_ev 7.947

PM7_Global_Hardness_ev 3.9735

PM7_Global_Softness_ev 0.25166729583490627

PM7_Chemical_Potential_ev -3.7405

PM7_Electronigativity_ev 3.7405

PM7_Back_Donation_Energy_ev -0.993375

PM7_Electrophilicity_ev 1.7605813829117907

OPENEYE_Name 2,2-dimethyl-~{N}-[4-[4-(o-tolylmethyl)piperazin-1-yl]phenyl]propanamide

SMILES c1ccc(c(c1)C)CN2CCN(CC2)c3ccc(cc3)NC(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)Nc1ccc(cc1)N1CCN(CC1)Cc1ccccc1C

InChI 1/C23H31N3O/c1-18-7-5-6-8-19(18)17-25-13-15-26(16-14-25)21-11-9-20(10-12-21)24-22(27)23(2,3)4/h5-12H,13-17H2,1-4H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H31N3O/c1-18-7-5-6-8-19(18)17-25-13-15-26(16-14-25)21-11-9-20(10-12-21)24-22(27)23(2,3)4/h5-12H,13-17H2,1-4H3,(H,24,27)

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,7,8,5,6,16,17,14,15,22,9,10,12,11,13,23,26,25,24,27/E:(2,3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s14;s15;s9;;;;s10;s13s19s20s21;s11s14s15;s16s17s22;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-.0001,4.0203,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,-3.508,0;1.7334,-5.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8676,3.5229,0;.7334,-6.008,0;2.7334,-6.008,0;1.7334,-7.008,0;.8674,2.5126,0;1.7334,-6.008,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-.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;-.6189,3.0891,0;-1.3013,3.2741,0;-1.1163,3.9566,0;.7334,-5.508,0;.7334,-6.508,0;.2334,-6.008,0;2.7334,-6.508,0;2.7334,-5.508,0;3.2334,-6.008,0;1.2334,-7.008,0;2.2334,-7.008,0;1.7334,-7.508,0;1.3674,2.5126,0;.3674,2.5126,0;.4344,-4.758,0;

Duplicates CHEMBL5185410_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p0.sdf

Formula	C₂₃H₃₁N₃O
MW	365.52
InChIKey	DFCPABDJJAUVTF-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.3777
PSA	35.58
MR	120.629
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.66784
PM7_Total_Energy_ev	-4097.50992
PM7_Electronic_Energy_ev	-34525.91791
PM7_Dipole_Debye	3.30592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.714
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	416.88
PM7_COSMO_Volue_cubic_ang	483.09
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	7.714
PM7_Energy_Gap_ev	7.947
PM7_Global_Hardness_ev	3.9735
PM7_Global_Softness_ev	0.25166729583490627
PM7_Chemical_Potential_ev	-3.7405
PM7_Electronigativity_ev	3.7405
PM7_Back_Donation_Energy_ev	-0.993375
PM7_Electrophilicity_ev	1.7605813829117907
OPENEYE_Name	2,2-dimethyl-~{N}-[4-[4-(o-tolylmethyl)piperazin-1-yl]phenyl]propanamide
SMILES	c1ccc(c(c1)C)CN2CCN(CC2)c3ccc(cc3)NC(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)Nc1ccc(cc1)N1CCN(CC1)Cc1ccccc1C
InChI	1/C23H31N3O/c1-18-7-5-6-8-19(18)17-25-13-15-26(16-14-25)21-11-9-20(10-12-21)24-22(27)23(2,3)4/h5-12H,13-17H2,1-4H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H31N3O/c1-18-7-5-6-8-19(18)17-25-13-15-26(16-14-25)21-11-9-20(10-12-21)24-22(27)23(2,3)4/h5-12H,13-17H2,1-4H3,(H,24,27)
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,7,8,5,6,16,17,14,15,22,9,10,12,11,13,23,26,25,24,27/E:(2,3,4)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;;s14;s15;s9;;;;s10;s13s19s20s21;s11s14s15;s16s17s22;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:.8674,5.523,0;1.7349,5.0255,0;-.0001,5.0255,0;1.7349,4.0203,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-.0001,4.0203,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,-3.508,0;1.7334,-5.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8676,3.5229,0;.7334,-6.008,0;2.7334,-6.008,0;1.7334,-7.008,0;.8674,2.5126,0;1.7334,-6.008,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;.8674,6.023,0;2.1676,5.2761,0;-.4327,5.2761,0;2.1686,3.7716,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;-.4338,-3.249,0;-.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;-.6189,3.0891,0;-1.3013,3.2741,0;-1.1163,3.9566,0;.7334,-5.508,0;.7334,-6.508,0;.2334,-6.008,0;2.7334,-6.508,0;2.7334,-5.508,0;3.2334,-6.008,0;1.2334,-7.008,0;2.2334,-7.008,0;1.7334,-7.508,0;1.3674,2.5126,0;.3674,2.5126,0;.4344,-4.758,0;
Duplicates	CHEMBL5185410_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p0.sdf