CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103761_s0_p0 (3870)

Formula C₃₅H₃₇N₅O

MW 543.71

InChIKey KQTJSYVENWVUJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 5.80848

PSA 63.47

MR 170.053

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.61665

PM7_Total_Energy_ev -6022.3748

PM7_Electronic_Energy_ev -63780.2894

PM7_Dipole_Debye 4.75391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 561.04

PM7_COSMO_Volue_cubic_ang 704.34

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 2.7431237647625935

OPENEYE_Name (2~{S})-2-[4-[(3~{R})-3-(dibenzylamino)-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N(Cc4ccccc4)Cc5ccccc5

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](N(Cc1ccccc1)Cc1ccccc1)c1ccccc1

InChI 1/C35H37N5O/c1-28-32(18-11-19-37-28)34(25-36)38-20-22-39(23-21-38)35(41)24-33(31-16-9-4-10-17-31)40(26-29-12-5-2-6-13-29)27-30-14-7-3-8-15-30/h2-19,33-34H,20-24,26-27H2,1H3

InChI_3D 1S/C35H37N5O/c1-28-32(18-11-19-37-28)34(25-36)38-20-22-39(23-21-38)35(41)24-33(31-16-9-4-10-17-31)40(26-29-12-5-2-6-13-29)27-30-14-7-3-8-15-30/h2-19,33-34H,20-24,26-27H2,1H3/t33-,34-/m1/s1

AuxInfo 1/0/N:30,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,28,29,26,27,33,1,31,32,24,20,21,22,23,35,34,25,36,37,39,38,40,41/E:(2,3)(5,6,7,8)(9,10)(12,13,14,15)(16,17)(20,21)(22,23)(26,27)(29,30)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;;s5;d6;s7;d8;s9;d10;d11;s11;d12s13;d14s15;d16s17;s18;d23;;;;s26;s27;s24;s20;s21;s25;s1s23;s22s33;t1;d19s24;s25s26s27;s28s29s34;s31s32s35;d25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:1.2315,-.8691,0;8.8491,-7.8673,0;9.2351,-.2721,0;2.0885,-4.3844,0;9.3528,-7.0034,0;7.849,-7.8687,0;8.235,-.2678,0;9.7363,-1.1374,0;2.5847,-5.2526,0;2.5873,-3.5176,0;-.8675,.4975,0;8.8515,-6.1322,0;7.3477,-6.9975,0;7.7312,-1.1376,0;9.2325,-2.0072,0;3.5899,-5.2541,0;3.5925,-3.5191,0;;-.8675,1.5027,0;7.8464,-6.1248,0;8.2273,-2.0117,0;4.0989,-4.3873,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;7.3476,-5.258,0;7.3502,-3.526,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.8489,-4.3913,0;6.7185,-1.8911,0;9.0984,-8.3007,0;9.4857,.1605,0;1.5885,-4.3837,0;9.8528,-7.0049,0;7.599,-8.3018,0;7.9863,.166,0;10.2363,-1.1374,0;2.3335,-5.6849,0;2.3373,-3.0846,0;-1.3001,.2469,0;9.1034,-5.7003,0;6.8477,-6.9982,0;7.2312,-1.1354,0;9.4831,-2.4399,0;3.838,-5.6882,0;3.8418,-3.0857,0;0,-.5,0;-1.3012,1.7514,0;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;7.781,-5.0087,0;6.9143,-5.5074,0;6.9175,-3.2754,0;7.7828,-3.7766,0;5.3503,-3.3891,0;6.3503,-3.3906,0;1.9834,.4289,0;5.8482,-4.8898,0;

Duplicates CHEMBL103761_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p0.sdf

Formula	C₃₅H₃₇N₅O
MW	543.71
InChIKey	KQTJSYVENWVUJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	5.80848
PSA	63.47
MR	170.053
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.61665
PM7_Total_Energy_ev	-6022.3748
PM7_Electronic_Energy_ev	-63780.2894
PM7_Dipole_Debye	4.75391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	561.04
PM7_COSMO_Volue_cubic_ang	704.34
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	2.7431237647625935
OPENEYE_Name	(2~{S})-2-[4-[(3~{R})-3-(dibenzylamino)-3-phenyl-propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N(Cc4ccccc4)Cc5ccccc5
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H](N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChI	1/C35H37N5O/c1-28-32(18-11-19-37-28)34(25-36)38-20-22-39(23-21-38)35(41)24-33(31-16-9-4-10-17-31)40(26-29-12-5-2-6-13-29)27-30-14-7-3-8-15-30/h2-19,33-34H,20-24,26-27H2,1H3
InChI_3D	1S/C35H37N5O/c1-28-32(18-11-19-37-28)34(25-36)38-20-22-39(23-21-38)35(41)24-33(31-16-9-4-10-17-31)40(26-29-12-5-2-6-13-29)27-30-14-7-3-8-15-30/h2-19,33-34H,20-24,26-27H2,1H3/t33-,34-/m1/s1
AuxInfo	1/0/N:30,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,28,29,26,27,33,1,31,32,24,20,21,22,23,35,34,25,36,37,39,38,40,41/E:(2,3)(5,6,7,8)(9,10)(12,13,14,15)(16,17)(20,21)(22,23)(26,27)(29,30)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;;s5;d6;s7;d8;s9;d10;d11;s11;d12s13;d14s15;d16s17;s18;d23;;;;s26;s27;s24;s20;s21;s25;s1s23;s22s33;t1;d19s24;s25s26s27;s28s29s34;s31s32s35;d25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;/rC:1.2315,-.8691,0;8.8491,-7.8673,0;9.2351,-.2721,0;2.0885,-4.3844,0;9.3528,-7.0034,0;7.849,-7.8687,0;8.235,-.2678,0;9.7363,-1.1374,0;2.5847,-5.2526,0;2.5873,-3.5176,0;-.8675,.4975,0;8.8515,-6.1322,0;7.3477,-6.9975,0;7.7312,-1.1376,0;9.2325,-2.0072,0;3.5899,-5.2541,0;3.5925,-3.5191,0;;-.8675,1.5027,0;7.8464,-6.1248,0;8.2273,-2.0117,0;4.0989,-4.3873,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;7.3476,-5.258,0;7.3502,-3.526,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.8489,-4.3913,0;6.7185,-1.8911,0;9.0984,-8.3007,0;9.4857,.1605,0;1.5885,-4.3837,0;9.8528,-7.0049,0;7.599,-8.3018,0;7.9863,.166,0;10.2363,-1.1374,0;2.3335,-5.6849,0;2.3373,-3.0846,0;-1.3001,.2469,0;9.1034,-5.7003,0;6.8477,-6.9982,0;7.2312,-1.1354,0;9.4831,-2.4399,0;3.838,-5.6882,0;3.8418,-3.0857,0;0,-.5,0;-1.3012,1.7514,0;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;7.781,-5.0087,0;6.9143,-5.5074,0;6.9175,-3.2754,0;7.7828,-3.7766,0;5.3503,-3.3891,0;6.3503,-3.3906,0;1.9834,.4289,0;5.8482,-4.8898,0;
Duplicates	CHEMBL103761_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p0.sdf