CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185410_p7 (2527190)

Formula C₂₃H₃₂N₃O

MW 366.53

InChIKey DFCPABDJJAUVTF-FKEILXBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.5919

PSA 36.78

MR 121.591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.99042

PM7_Total_Energy_ev -4104.94547

PM7_Electronic_Energy_ev -34972.08466

PM7_Dipole_Debye 14.75453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.55

PM7_LUMO_Energy_ev -3.861

PM7_COSMO_Area_square_ang 419.57

PM7_COSMO_Volue_cubic_ang 486.33

PM7_Electron_Affinity_ev 3.861

PM7_Ionization_Energy_ev 10.55

PM7_Energy_Gap_ev 6.689

PM7_Global_Hardness_ev 3.3445

PM7_Global_Softness_ev 0.2989983555090447

PM7_Chemical_Potential_ev -7.2055

PM7_Electronigativity_ev 7.2055

PM7_Back_Donation_Energy_ev -0.836125

PM7_Electrophilicity_ev 7.761882232022724

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

SMILES c1ccc(c(c1)C)C[NH+]2CCN(CC2)c3ccc(cc3)NC(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)Nc1ccc(cc1)N1CC[NH+](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)/p+1/fC23H32N3O/h24-25H/q+1

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)/p+1

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:59nCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.5679,4.563,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.8949,3.4452,0;-.9043,3.6158,0;.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;-2.2379,2.5059,0;.7334,-6.008,0;2.7334,-6.008,0;1.7334,-7.008,0;-.2601,2.851,0;1.7334,-6.008,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.076,4.6522,0;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;-2.7075,2.6774,0;-1.7682,2.3344,0;-2.4094,2.0362,0;.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;.1223,3.1731,0;-.6425,2.5289,0;.4344,-4.758,0;1.1895,1.895,0;

Duplicates CHEMBL5185410_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p7.sdf

Formula	C₂₃H₃₂N₃O
MW	366.53
InChIKey	DFCPABDJJAUVTF-FKEILXBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.5919
PSA	36.78
MR	121.591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.99042
PM7_Total_Energy_ev	-4104.94547
PM7_Electronic_Energy_ev	-34972.08466
PM7_Dipole_Debye	14.75453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.55
PM7_LUMO_Energy_ev	-3.861
PM7_COSMO_Area_square_ang	419.57
PM7_COSMO_Volue_cubic_ang	486.33
PM7_Electron_Affinity_ev	3.861
PM7_Ionization_Energy_ev	10.55
PM7_Energy_Gap_ev	6.689
PM7_Global_Hardness_ev	3.3445
PM7_Global_Softness_ev	0.2989983555090447
PM7_Chemical_Potential_ev	-7.2055
PM7_Electronigativity_ev	7.2055
PM7_Back_Donation_Energy_ev	-0.836125
PM7_Electrophilicity_ev	7.761882232022724
OPENEYE_Name	2,2-dimethyl-~{N}-[4-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]phenyl]propanamide
SMILES	c1ccc(c(c1)C)C[NH+]2CCN(CC2)c3ccc(cc3)NC(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)Nc1ccc(cc1)N1CC[NH+](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)/p+1/fC23H32N3O/h24-25H/q+1
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)/p+1
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:59nCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-2.1995,5.1534,0;-1.2156,5.3318,0;-2.5425,4.214,0;-.5679,4.563,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.8949,3.4452,0;-.9043,3.6158,0;.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;-2.2379,2.5059,0;.7334,-6.008,0;2.7334,-6.008,0;1.7334,-7.008,0;-.2601,2.851,0;1.7334,-6.008,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-2.5217,5.5358,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-.076,4.6522,0;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;-2.7075,2.6774,0;-1.7682,2.3344,0;-2.4094,2.0362,0;.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;.1223,3.1731,0;-.6425,2.5289,0;.4344,-4.758,0;1.1895,1.895,0;
Duplicates	CHEMBL5185410_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185410_p7.sdf