CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108858_s0_p7 (9482)

Formula C₂₄H₃₂N₃O₂

MW 394.54

InChIKey YQVQIDUJLONEHJ-KIFSHEISNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

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 3.06

logP 4.0091

PSA 46.01

MR 124.532

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.21301

PM7_Total_Energy_ev -4522.45162

PM7_Electronic_Energy_ev -38706.5941

PM7_Dipole_Debye 9.51164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.735

PM7_LUMO_Energy_ev -3.789

PM7_COSMO_Area_square_ang 438.17

PM7_COSMO_Volue_cubic_ang 501.95

PM7_Electron_Affinity_ev 3.789

PM7_Ionization_Energy_ev 10.735

PM7_Energy_Gap_ev 6.946

PM7_Global_Hardness_ev 3.473

PM7_Global_Softness_ev 0.28793550244745175

PM7_Chemical_Potential_ev -7.262

PM7_Electronigativity_ev 7.262

PM7_Back_Donation_Energy_ev -0.86825

PM7_Electrophilicity_ev 7.592376043766197

OPENEYE_Name ~{N}-[(1~{S})-5-methoxytetralin-1-yl]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCC(=O)NC3c4cccc(c4CCC3)OC

Canonical_SMILES COc1cccc2c1CCC[C@@H]2NC(=O)CC[NH+]1CCN(CC1)c1ccccc1

InChI 1/C24H31N3O2/c1-29-23-12-6-9-20-21(23)10-5-11-22(20)25-24(28)13-14-26-15-17-27(18-16-26)19-7-3-2-4-8-19/h2-4,6-9,12,22H,5,10-11,13-18H2,1H3,(H,25,28)/p+1/fC24H32N3O2/h25-26H/q+1

InChI_3D 1S/C24H31N3O2/c1-29-23-12-6-9-20-21(23)10-5-11-22(20)25-24(28)13-14-26-15-17-27(18-16-26)19-7-3-2-4-8-19/h2-4,6-9,12,22H,5,10-11,13-18H2,1H3,(H,25,28)/p+1/t22-/m0/s1

AuxInfo 1/1/N:22,1,2,3,15,4,6,7,5,14,16,8,23,24,19,20,17,18,11,9,10,21,12,13,27,26,25,28,29/E:(3,4)(7,8)(15,16)(17,18)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s16;;s13;s23;s11s17s18;s19s20s24;s13s21;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s27;s26;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-4.597,3.0644,0;-3.9506,3.8346,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-5.5884,3.2333,0;-4.3054,4.7755,0;-5.2966,4.9457,0;.8674,-1.4976,0;-5.9333,4.1725,0;-1.5486,4.3806,0;-5.6428,5.8839,0;-5.0025,6.6584,0;-4.0113,6.4881,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.6605,5.5435,0;-7.5573,3.5703,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.5331,4.2051,0;-1.2084,5.321,0;-6.9192,4.3402,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-4.4246,2.595,0;-3.4577,3.7506,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-5.9081,2.8489,0;-5.9666,6.2649,0;-6.0745,5.6316,0;-4.834,7.1291,0;-5.4371,6.9056,0;-3.5194,6.5778,0;-4.0139,6.9881,0;-.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;-3.2286,5.7953,0;-7.9423,3.8893,0;-7.1723,3.2512,0;-7.8764,3.1853,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.7032,3.7349,0;1.1895,1.895,0;

Duplicates CHEMBL108858_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p7.sdf

Formula	C₂₄H₃₂N₃O₂
MW	394.54
InChIKey	YQVQIDUJLONEHJ-KIFSHEISNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
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	3.06
logP	4.0091
PSA	46.01
MR	124.532
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.21301
PM7_Total_Energy_ev	-4522.45162
PM7_Electronic_Energy_ev	-38706.5941
PM7_Dipole_Debye	9.51164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.735
PM7_LUMO_Energy_ev	-3.789
PM7_COSMO_Area_square_ang	438.17
PM7_COSMO_Volue_cubic_ang	501.95
PM7_Electron_Affinity_ev	3.789
PM7_Ionization_Energy_ev	10.735
PM7_Energy_Gap_ev	6.946
PM7_Global_Hardness_ev	3.473
PM7_Global_Softness_ev	0.28793550244745175
PM7_Chemical_Potential_ev	-7.262
PM7_Electronigativity_ev	7.262
PM7_Back_Donation_Energy_ev	-0.86825
PM7_Electrophilicity_ev	7.592376043766197
OPENEYE_Name	~{N}-[(1~{S})-5-methoxytetralin-1-yl]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCC(=O)NC3c4cccc(c4CCC3)OC
Canonical_SMILES	COc1cccc2c1CCC[C@@H]2NC(=O)CC[NH+]1CCN(CC1)c1ccccc1
InChI	1/C24H31N3O2/c1-29-23-12-6-9-20-21(23)10-5-11-22(20)25-24(28)13-14-26-15-17-27(18-16-26)19-7-3-2-4-8-19/h2-4,6-9,12,22H,5,10-11,13-18H2,1H3,(H,25,28)/p+1/fC24H32N3O2/h25-26H/q+1
InChI_3D	1S/C24H31N3O2/c1-29-23-12-6-9-20-21(23)10-5-11-22(20)25-24(28)13-14-26-15-17-27(18-16-26)19-7-3-2-4-8-19/h2-4,6-9,12,22H,5,10-11,13-18H2,1H3,(H,25,28)/p+1/t22-/m0/s1
AuxInfo	1/1/N:22,1,2,3,15,4,6,7,5,14,16,8,23,24,19,20,17,18,11,9,10,21,12,13,27,26,25,28,29/E:(3,4)(7,8)(15,16)(17,18)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d9;d6s7;d8s10;;s10;s14;s15;;;s17;s18;s9s16;;s13;s23;s11s17s18;s19s20s24;s13s21;d13;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;s27;s26;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-4.597,3.0644,0;-3.9506,3.8346,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-5.5884,3.2333,0;-4.3054,4.7755,0;-5.2966,4.9457,0;.8674,-1.4976,0;-5.9333,4.1725,0;-1.5486,4.3806,0;-5.6428,5.8839,0;-5.0025,6.6584,0;-4.0113,6.4881,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.6605,5.5435,0;-7.5573,3.5703,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-2.5331,4.2051,0;-1.2084,5.321,0;-6.9192,4.3402,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-4.4246,2.595,0;-3.4577,3.7506,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-5.9081,2.8489,0;-5.9666,6.2649,0;-6.0745,5.6316,0;-4.834,7.1291,0;-5.4371,6.9056,0;-3.5194,6.5778,0;-4.0139,6.9881,0;-.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;-3.2286,5.7953,0;-7.9423,3.8893,0;-7.1723,3.2512,0;-7.8764,3.1853,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.7032,3.7349,0;1.1895,1.895,0;
Duplicates	CHEMBL108858_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108858_s0_p7.sdf