CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199454_p7 (2542418)

Formula C₂₉H₃₄N₃O₂

MW 456.61

InChIKey OTHRKENMNABTKQ-CECJPWOINA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 5.4344

PSA 46.01

MR 145.096

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.50116

PM7_Total_Energy_ev -5163.53328

PM7_Electronic_Energy_ev -49307.70576

PM7_Dipole_Debye 17.52132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.895

PM7_LUMO_Energy_ev -3.478

PM7_COSMO_Area_square_ang 485.01

PM7_COSMO_Volue_cubic_ang 577.89

PM7_Electron_Affinity_ev 3.478

PM7_Ionization_Energy_ev 10.895

PM7_Energy_Gap_ev 7.417

PM7_Global_Hardness_ev 3.7085

PM7_Global_Softness_ev 0.2696508022111366

PM7_Chemical_Potential_ev -7.1865

PM7_Electronigativity_ev 7.1865

PM7_Back_Donation_Energy_ev -0.927125

PM7_Electrophilicity_ev 6.963163307267089

OPENEYE_Name ~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]-4-phenoxy-benzamide

SMILES c1ccc(cc1)Oc2ccc(cc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cc1)Oc1ccccc1)C

InChI 1/C29H33N3O2/c1-21-8-15-28(32-18-16-31(2)17-19-32)27-20-23(11-14-26(21)27)30-29(33)22-9-12-25(13-10-22)34-24-6-4-3-5-7-24/h3-10,12-13,15,23H,11,14,16-20H2,1-2H3,(H,30,33)/p+1/fC29H34N3O2/h30-31H/q+1

InChI_3D 1S/C29H33N3O2/c1-21-8-15-28(32-18-16-31(2)17-19-32)27-20-23(11-14-26(21)27)30-29(33)22-9-12-25(13-10-22)34-24-6-4-3-5-7-24/h3-10,12-13,15,23H,11,14,16-20H2,1-2H3,(H,30,33)/p+1/t23-/m0/s1

AuxInfo 1/1/N:28,29,1,2,3,8,9,6,4,5,22,10,11,20,7,25,26,23,24,21,15,12,27,17,18,13,14,16,19,32,31,30,33,34/E:(4,5)(6,7)(9,10)(12,13)(16,17)(18,19)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2;d3;d4;s5;s4d5;;s13;s6d13;s7d14;d8s9;s10d11;s12;s13;s14;s20;;;s23;s24;s21s22;s15;;s16s23s24;s25s26s29;s19s27;d19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s32;s31;/rC:4.0114,5.714,0;3.6666,4.7753,0;4.9958,5.8905,0;6.3839,.1752,0;4.7536,.7687,0;-.0005,-3.7611,0;-.0005,-2.7554,0;4.3127,4.0053,0;5.6419,5.1204,0;6.7278,1.1197,0;5.0975,1.7133,0;5.3986,.0045,0;1.7366,-3.7611,0;1.7353,-2.7554,0;.8674,-4.2589,0;.8674,-2.2476,0;5.3036,4.1739,0;6.0863,1.8936,0;5.0565,-.9352,0;2.6033,-4.26,0;2.6007,-2.2487,0;3.4743,-3.7589,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.473,-2.7532,0;.8671,-5.2589,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;4.0717,-1.1088,0;5.6992,-1.7013,0;6.4284,2.8332,0;3.6901,6.0971,0;3.1741,4.6893,0;5.1662,6.3606,0;6.7047,-.2083,0;4.2613,.6812,0;-.4332,-4.0117,0;-.4342,-2.5067,0;4.1403,3.5359,0;6.134,5.2087,0;7.2204,1.2051,0;4.775,2.0954,0;2.9245,-4.6432,0;2.282,-4.6431,0;2.2778,-1.8669,0;2.9215,-1.8652,0;3.9667,-3.6719,0;3.645,-4.2288,0;-.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;3.9655,-2.8397,0;1.3671,-5.2591,0;.3671,-5.2587,0;.8669,-5.7589,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;3.7503,-.7257,0;1.1895,1.895,0;

Duplicates CHEMBL5199454_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199454_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199454_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199454_p7.sdf

Formula	C₂₉H₃₄N₃O₂
MW	456.61
InChIKey	OTHRKENMNABTKQ-CECJPWOINA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	5.4344
PSA	46.01
MR	145.096
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.50116
PM7_Total_Energy_ev	-5163.53328
PM7_Electronic_Energy_ev	-49307.70576
PM7_Dipole_Debye	17.52132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.895
PM7_LUMO_Energy_ev	-3.478
PM7_COSMO_Area_square_ang	485.01
PM7_COSMO_Volue_cubic_ang	577.89
PM7_Electron_Affinity_ev	3.478
PM7_Ionization_Energy_ev	10.895
PM7_Energy_Gap_ev	7.417
PM7_Global_Hardness_ev	3.7085
PM7_Global_Softness_ev	0.2696508022111366
PM7_Chemical_Potential_ev	-7.1865
PM7_Electronigativity_ev	7.1865
PM7_Back_Donation_Energy_ev	-0.927125
PM7_Electrophilicity_ev	6.963163307267089
OPENEYE_Name	~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]-4-phenoxy-benzamide
SMILES	c1ccc(cc1)Oc2ccc(cc2)C(=O)NC3Cc4c(c(ccc4N5CC[NH+](CC5)C)C)CC3
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cc1)Oc1ccccc1)C
InChI	1/C29H33N3O2/c1-21-8-15-28(32-18-16-31(2)17-19-32)27-20-23(11-14-26(21)27)30-29(33)22-9-12-25(13-10-22)34-24-6-4-3-5-7-24/h3-10,12-13,15,23H,11,14,16-20H2,1-2H3,(H,30,33)/p+1/fC29H34N3O2/h30-31H/q+1
InChI_3D	1S/C29H33N3O2/c1-21-8-15-28(32-18-16-31(2)17-19-32)27-20-23(11-14-26(21)27)30-29(33)22-9-12-25(13-10-22)34-24-6-4-3-5-7-24/h3-10,12-13,15,23H,11,14,16-20H2,1-2H3,(H,30,33)/p+1/t23-/m0/s1
AuxInfo	1/1/N:28,29,1,2,3,8,9,6,4,5,22,10,11,20,7,25,26,23,24,21,15,12,27,17,18,13,14,16,19,32,31,30,33,34/E:(4,5)(6,7)(9,10)(12,13)(16,17)(18,19)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d6;s2;d3;d4;s5;s4d5;;s13;s6d13;s7d14;d8s9;s10d11;s12;s13;s14;s20;;;s23;s24;s21s22;s15;;s16s23s24;s25s26s29;s19s27;d19;s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s32;s31;/rC:4.0114,5.714,0;3.6666,4.7753,0;4.9958,5.8905,0;6.3839,.1752,0;4.7536,.7687,0;-.0005,-3.7611,0;-.0005,-2.7554,0;4.3127,4.0053,0;5.6419,5.1204,0;6.7278,1.1197,0;5.0975,1.7133,0;5.3986,.0045,0;1.7366,-3.7611,0;1.7353,-2.7554,0;.8674,-4.2589,0;.8674,-2.2476,0;5.3036,4.1739,0;6.0863,1.8936,0;5.0565,-.9352,0;2.6033,-4.26,0;2.6007,-2.2487,0;3.4743,-3.7589,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;3.473,-2.7532,0;.8671,-5.2589,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;4.0717,-1.1088,0;5.6992,-1.7013,0;6.4284,2.8332,0;3.6901,6.0971,0;3.1741,4.6893,0;5.1662,6.3606,0;6.7047,-.2083,0;4.2613,.6812,0;-.4332,-4.0117,0;-.4342,-2.5067,0;4.1403,3.5359,0;6.134,5.2087,0;7.2204,1.2051,0;4.775,2.0954,0;2.9245,-4.6432,0;2.282,-4.6431,0;2.2778,-1.8669,0;2.9215,-1.8652,0;3.9667,-3.6719,0;3.645,-4.2288,0;-.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;3.9655,-2.8397,0;1.3671,-5.2591,0;.3671,-5.2587,0;.8669,-5.7589,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;3.7503,-.7257,0;1.1895,1.895,0;
Duplicates	CHEMBL5199454_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199454_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199454_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199454_p7.sdf