CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196819_p7 (2539653)

Formula C₂₈H₃₈N₅O₂

MW 476.64

InChIKey HIBINNMRINZALX-ARJXPUJTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.52698

PSA 86.07

MR 147.25

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.84654

PM7_Total_Energy_ev -5466.92686

PM7_Electronic_Energy_ev -51342.3309

PM7_Dipole_Debye 40.40706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.859

PM7_LUMO_Energy_ev -3.514

PM7_COSMO_Area_square_ang 522.07

PM7_COSMO_Volue_cubic_ang 612.81

PM7_Electron_Affinity_ev 3.514

PM7_Ionization_Energy_ev 10.859

PM7_Energy_Gap_ev 7.345

PM7_Global_Hardness_ev 3.6725

PM7_Global_Softness_ev 0.27229407760381213

PM7_Chemical_Potential_ev -7.1865

PM7_Electronigativity_ev 7.1865

PM7_Back_Donation_Energy_ev -0.918125

PM7_Electrophilicity_ev 7.031420319945541

OPENEYE_Name 4-[(2-cyano-4-pyridyl)oxy]-~{N}-[4-[[(1~{S},3~{S})-3-ethylpiperazin-4-ium-1-yl]methyl]-3-methyl-phenyl]-~{N}-methyl-cyclohexanecarboxamide

SMILES C(#N)c1cc(ccn1)OC2CCC(CC2)C(=O)N(c3ccc(c(c3)C)CN4CC[NH2+]C(C4)CC)C

Canonical_SMILES CC[C@@H]1[NH2+]CCN(C1)Cc1ccc(cc1C)N(C(=O)[C@@H]1CC[C@H](CC1)Oc1ccnc(c1)C#N)C

InChI 1/C28H37N5O2/c1-4-23-19-33(14-13-31-23)18-22-5-8-25(15-20(22)2)32(3)28(34)21-6-9-26(10-7-21)35-27-11-12-30-24(16-27)17-29/h5,8,11-12,15-16,21,23,26,31H,4,6-7,9-10,13-14,18-19H2,1-3H3/p+1/fC28H38N5O2/h31H/q+1

InChI_3D 1S/C28H37N5O2/c1-4-23-19-33(14-13-31-23)18-22-5-8-25(15-20(22)2)32(3)28(34)21-6-9-26(10-7-21)35-27-11-12-30-24(16-27)17-29/h5,8,11-12,15-16,21,23,26,31H,4,6-7,9-10,13-14,18-19H2,1-3H3/p+1/t21-,23-,26-/m0/s1

AuxInfo 1/1/N:25,24,26,28,2,14,15,3,16,17,4,7,18,19,6,5,1,27,20,10,21,9,23,8,11,22,12,13,29,30,31,33,32,34,35/E:(6,7)(9,10)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s1s5;s2;s6d9;s3d6;s4d5;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s10;;;s9;s23s25;t1;s7d8;s18s23;s19s20s27;s11s13s26;d13;s12s22;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s31;/rC:1.735,2.0001,0;-5.02,-5.4059,0;-4.151,-4.9007,0;-.8675,.4975,0;.8675,.4975,0;-3.2791,-6.4007,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0142,-6.4059,0;-4.1481,-6.9059,0;-3.2761,-5.3956,0;;-2.4145,-3.893,0;-.5649,-3.2178,0;-2.1964,-2.6276,0;-.223,-2.2725,0;-1.8545,-1.6823,0;-7.6066,-8.916,0;-6.7376,-8.4109,0;-7.6094,-6.9111,0;-1.5499,-3.3905,0;-.866,-1.5,0;-8.4784,-7.4162,0;-4.1466,-7.9059,0;-11.187,-7.8913,0;-1.544,-5.3905,0;-5.8787,-6.9084,0;-10.202,-7.7185,0;2.6025,2.4976,0;0,2.0104,0;-8.4812,-8.4212,0;-6.7433,-7.411,0;-2.4115,-4.893,0;-3.2819,-3.3956,0;0,-1,0;-5.4541,-5.1578,0;-4.1539,-4.4007,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8461,-6.6507,0;-1.3012,1.7514,0;-.5649,-3.7178,0;-.0724,-3.3041,0;-2.6302,-2.3788,0;-2.5163,-3.0119,0;.21,-2.5225,0;.0992,-1.8901,0;-1.8574,-1.1823,0;-2.3472,-1.5974,0;-7.2833,-9.2975,0;-7.9253,-9.3012,0;-6.2456,-8.3218,0;-6.5648,-8.8801,0;-7.9316,-6.5287,0;-7.2884,-6.5277,0;-1.3784,-3.8602,0;-1.0389,-1.0308,0;-8.6498,-6.9465,0;-4.6466,-7.9066,0;-3.6466,-7.9051,0;-4.1459,-8.4059,0;-11.2734,-7.3988,0;-11.1006,-8.3837,0;-11.6795,-7.9776,0;-1.7928,-5.8242,0;-1.2953,-4.9568,0;-1.1103,-5.6392,0;-5.6275,-7.3407,0;-6.13,-6.4761,0;-10.2884,-7.226,0;-10.1157,-8.211,0;-8.6499,-8.8918,0;-8.9737,-8.3348,0;

Duplicates CHEMBL5196819_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196819_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196819_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196819_p7.sdf

Formula	C₂₈H₃₈N₅O₂
MW	476.64
InChIKey	HIBINNMRINZALX-ARJXPUJTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.52698
PSA	86.07
MR	147.25
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.84654
PM7_Total_Energy_ev	-5466.92686
PM7_Electronic_Energy_ev	-51342.3309
PM7_Dipole_Debye	40.40706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.859
PM7_LUMO_Energy_ev	-3.514
PM7_COSMO_Area_square_ang	522.07
PM7_COSMO_Volue_cubic_ang	612.81
PM7_Electron_Affinity_ev	3.514
PM7_Ionization_Energy_ev	10.859
PM7_Energy_Gap_ev	7.345
PM7_Global_Hardness_ev	3.6725
PM7_Global_Softness_ev	0.27229407760381213
PM7_Chemical_Potential_ev	-7.1865
PM7_Electronigativity_ev	7.1865
PM7_Back_Donation_Energy_ev	-0.918125
PM7_Electrophilicity_ev	7.031420319945541
OPENEYE_Name	4-[(2-cyano-4-pyridyl)oxy]-~{N}-[4-[[(1~{S},3~{S})-3-ethylpiperazin-4-ium-1-yl]methyl]-3-methyl-phenyl]-~{N}-methyl-cyclohexanecarboxamide
SMILES	C(#N)c1cc(ccn1)OC2CCC(CC2)C(=O)N(c3ccc(c(c3)C)CN4CC[NH2+]C(C4)CC)C
Canonical_SMILES	CC[C@@H]1[NH2+]CCN(C1)Cc1ccc(cc1C)N(C(=O)[C@@H]1CC[C@H](CC1)Oc1ccnc(c1)C#N)C
InChI	1/C28H37N5O2/c1-4-23-19-33(14-13-31-23)18-22-5-8-25(15-20(22)2)32(3)28(34)21-6-9-26(10-7-21)35-27-11-12-30-24(16-27)17-29/h5,8,11-12,15-16,21,23,26,31H,4,6-7,9-10,13-14,18-19H2,1-3H3/p+1/fC28H38N5O2/h31H/q+1
InChI_3D	1S/C28H37N5O2/c1-4-23-19-33(14-13-31-23)18-22-5-8-25(15-20(22)2)32(3)28(34)21-6-9-26(10-7-21)35-27-11-12-30-24(16-27)17-29/h5,8,11-12,15-16,21,23,26,31H,4,6-7,9-10,13-14,18-19H2,1-3H3/p+1/t21-,23-,26-/m0/s1
AuxInfo	1/1/N:25,24,26,28,2,14,15,3,16,17,4,7,18,19,6,5,1,27,20,10,21,9,23,8,11,22,12,13,29,30,31,33,32,34,35/E:(6,7)(9,10)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d4;s1s5;s2;s6d9;s3d6;s4d5;;;;s14;s15;;s18;;s13s14s15;s16s17;s20;s10;;;s9;s23s25;t1;s7d8;s18s23;s19s20s27;s11s13s26;d13;s12s22;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s31;/rC:1.735,2.0001,0;-5.02,-5.4059,0;-4.151,-4.9007,0;-.8675,.4975,0;.8675,.4975,0;-3.2791,-6.4007,0;-.8675,1.5027,0;.8675,1.5027,0;-5.0142,-6.4059,0;-4.1481,-6.9059,0;-3.2761,-5.3956,0;;-2.4145,-3.893,0;-.5649,-3.2178,0;-2.1964,-2.6276,0;-.223,-2.2725,0;-1.8545,-1.6823,0;-7.6066,-8.916,0;-6.7376,-8.4109,0;-7.6094,-6.9111,0;-1.5499,-3.3905,0;-.866,-1.5,0;-8.4784,-7.4162,0;-4.1466,-7.9059,0;-11.187,-7.8913,0;-1.544,-5.3905,0;-5.8787,-6.9084,0;-10.202,-7.7185,0;2.6025,2.4976,0;0,2.0104,0;-8.4812,-8.4212,0;-6.7433,-7.411,0;-2.4115,-4.893,0;-3.2819,-3.3956,0;0,-1,0;-5.4541,-5.1578,0;-4.1539,-4.4007,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8461,-6.6507,0;-1.3012,1.7514,0;-.5649,-3.7178,0;-.0724,-3.3041,0;-2.6302,-2.3788,0;-2.5163,-3.0119,0;.21,-2.5225,0;.0992,-1.8901,0;-1.8574,-1.1823,0;-2.3472,-1.5974,0;-7.2833,-9.2975,0;-7.9253,-9.3012,0;-6.2456,-8.3218,0;-6.5648,-8.8801,0;-7.9316,-6.5287,0;-7.2884,-6.5277,0;-1.3784,-3.8602,0;-1.0389,-1.0308,0;-8.6498,-6.9465,0;-4.6466,-7.9066,0;-3.6466,-7.9051,0;-4.1459,-8.4059,0;-11.2734,-7.3988,0;-11.1006,-8.3837,0;-11.6795,-7.9776,0;-1.7928,-5.8242,0;-1.2953,-4.9568,0;-1.1103,-5.6392,0;-5.6275,-7.3407,0;-6.13,-6.4761,0;-10.2884,-7.226,0;-10.1157,-8.211,0;-8.6499,-8.8918,0;-8.9737,-8.3348,0;
Duplicates	CHEMBL5196819_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196819_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196819_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196819_p7.sdf