CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103995_s0_p7 (4114)

Formula C₂₄H₃₀N₅O

MW 404.53

InChIKey LJZTWFJYXBOVNF-YIYIUDEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 1.85548

PSA 76.84

MR 126.575

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.27617

PM7_Total_Energy_ev -4571.24425

PM7_Electronic_Energy_ev -40535.01153

PM7_Dipole_Debye 19.18932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.758

PM7_LUMO_Energy_ev -3.66

PM7_COSMO_Area_square_ang 446.76

PM7_COSMO_Volue_cubic_ang 522.97

PM7_Electron_Affinity_ev 3.66

PM7_Ionization_Energy_ev 11.758

PM7_Energy_Gap_ev 8.098

PM7_Global_Hardness_ev 4.049

PM7_Global_Softness_ev 0.24697456162015313

PM7_Chemical_Potential_ev -7.709

PM7_Electronigativity_ev 7.709

PM7_Back_Donation_Energy_ev -1.01225

PM7_Electrophilicity_ev 7.338686218819461

OPENEYE_Name allyl-[(1~{S})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]ammonium

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)[NH2+]CC=C

Canonical_SMILES C=CC[NH2+][C@H](c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N

InChI 1/C24H29N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h3-10,12,22-23,27H,1,11,13-17H2,2H3/p+1/fC24H30N5O/h27H/q+1

InChI_3D 1S/C24H29N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h3-10,12,22-23,27H,1,11,13-17H2,2H3/p+1/t22-,23+/m0/s1

AuxInfo 1/1/N:13,20,14,2,3,4,5,6,7,8,21,9,18,19,16,17,22,1,12,10,11,24,23,15,25,26,29,28,27,30/E:(5,6)(8,9)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;d13;;;;s16;s17;s12;s14;s15;s1s11;s10s22;t1;d9s12;s15s16s17;s18s19s23;s21s24;d15;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s29;s29;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;6.0609,-7.5151,0;5.1956,-7.0139,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.197,-6.0139,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1985,-5.0139,0;6.0696,-1.5151,0;9.4603,-4.0201,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;7.2108,-2.7156,0;7.207,-5.318,0;0,-.5,0;-1.3012,1.7514,0;6.0601,-8.0151,0;6.4942,-7.2658,0;4.7622,-7.2633,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.697,-6.0146,0;4.697,-6.0132,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.6999,-4.0132,0;5.6985,-5.0146,0;4.6985,-5.0132,0;

Duplicates CHEMBL103995_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p7.sdf

Formula	C₂₄H₃₀N₅O
MW	404.53
InChIKey	LJZTWFJYXBOVNF-YIYIUDEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	1.85548
PSA	76.84
MR	126.575
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.27617
PM7_Total_Energy_ev	-4571.24425
PM7_Electronic_Energy_ev	-40535.01153
PM7_Dipole_Debye	19.18932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.758
PM7_LUMO_Energy_ev	-3.66
PM7_COSMO_Area_square_ang	446.76
PM7_COSMO_Volue_cubic_ang	522.97
PM7_Electron_Affinity_ev	3.66
PM7_Ionization_Energy_ev	11.758
PM7_Energy_Gap_ev	8.098
PM7_Global_Hardness_ev	4.049
PM7_Global_Softness_ev	0.24697456162015313
PM7_Chemical_Potential_ev	-7.709
PM7_Electronigativity_ev	7.709
PM7_Back_Donation_Energy_ev	-1.01225
PM7_Electrophilicity_ev	7.338686218819461
OPENEYE_Name	allyl-[(1~{S})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]ammonium
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)[NH2+]CC=C
Canonical_SMILES	C=CC[NH2+][C@H](c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N
InChI	1/C24H29N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h3-10,12,22-23,27H,1,11,13-17H2,2H3/p+1/fC24H30N5O/h27H/q+1
InChI_3D	1S/C24H29N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h3-10,12,22-23,27H,1,11,13-17H2,2H3/p+1/t22-,23+/m0/s1
AuxInfo	1/1/N:13,20,14,2,3,4,5,6,7,8,21,9,18,19,16,17,22,1,12,10,11,24,23,15,25,26,29,28,27,30/E:(5,6)(8,9)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;d13;;;;s16;s17;s12;s14;s15;s1s11;s10s22;t1;d9s12;s15s16s17;s18s19s23;s21s24;d15;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s29;s29;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;6.0609,-7.5151,0;5.1956,-7.0139,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.197,-6.0139,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1985,-5.0139,0;6.0696,-1.5151,0;9.4603,-4.0201,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;7.2108,-2.7156,0;7.207,-5.318,0;0,-.5,0;-1.3012,1.7514,0;6.0601,-8.0151,0;6.4942,-7.2658,0;4.7622,-7.2633,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.697,-6.0146,0;4.697,-6.0132,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.6999,-4.0132,0;5.6985,-5.0146,0;4.6985,-5.0132,0;
Duplicates	CHEMBL103995_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103995_s0_p7.sdf