CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199897_s0_p7 (2542890)

Formula C₂₆H₃₄N₃O₂

MW 420.57

InChIKey GGBPMFPEZHKVNQ-WPLSBWKDNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.9799

PSA 62.64

MR 128.094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.32715

PM7_Total_Energy_ev -4796.18314

PM7_Electronic_Energy_ev -46378.89799

PM7_Dipole_Debye 23.53715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.327

PM7_LUMO_Energy_ev -3.76

PM7_COSMO_Area_square_ang 430.83

PM7_COSMO_Volue_cubic_ang 551.72

PM7_Electron_Affinity_ev 3.76

PM7_Ionization_Energy_ev 11.327

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -7.5435

PM7_Electronigativity_ev 7.5435

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 7.52007298136646

OPENEYE_Name (3~{S})-~{N}-indan-2-yl-3-phenyl-~{N}'-(2-pyrrolidin-1-ium-1-ylethyl)pentanediamide

SMILES c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCC[NH+]4CCCC4

Canonical_SMILES O=C(C[C@H](c1ccccc1)CC(=O)NC1Cc2c(C1)cccc2)NCC[NH+]1CCCC1

InChI 1/C26H33N3O2/c30-25(27-12-15-29-13-6-7-14-29)18-23(20-8-2-1-3-9-20)19-26(31)28-24-16-21-10-4-5-11-22(21)17-24/h1-5,8-11,23-24H,6-7,12-19H2,(H,27,30)(H,28,31)/p+1/fC26H34N3O2/h27-29H/q+1

InChI_3D 1S/C26H33N3O2/c30-25(27-12-15-29-13-6-7-14-29)18-23(20-8-2-1-3-9-20)19-26(31)28-24-16-21-10-4-5-11-22(21)17-24/h1-5,8-11,23-24H,6-7,12-19H2,(H,27,30)(H,28,31)/p+1/t23-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,17,18,8,9,6,7,25,19,20,24,15,16,23,22,12,10,11,26,21,14,13,29,28,27,31,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(21,22)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s15s16;s13;s14;;s24;s12s22s23;s19s20s24;s13s21;s14s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s27;/rC:-7.1227,3.075,0;-6.0452,12.6172,0;-7.051,12.6151,0;-7.3356,4.0522,0;-6.1719,2.7653,0;-5.5355,11.7503,0;-7.5471,11.7461,0;-6.59,4.7264,0;-5.4263,3.4396,0;-6.0416,10.8812,0;-7.0487,10.8791,0;-5.6316,4.4235,0;-5.6751,7.0807,0;-2.9922,4.1139,0;-5.7286,9.9241,0;-7.358,9.9207,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.542,9.3304,0;-5.0044,6.339,0;-3.6629,4.8556,0;-.673,2.8406,0;-1.3437,3.5823,0;-4.3337,5.5973,0;.5008,1.5426,0;-5.3682,8.0324,0;-2.0145,4.3239,0;-6.6528,6.8707,0;-3.2991,3.1622,0;-7.4936,2.7397,0;-5.7974,13.0515,0;-7.3025,13.0473,0;-7.8117,4.2049,0;-6.0675,2.2763,0;-5.0355,11.7513,0;-8.0471,11.7453,0;-6.6965,5.2149,0;-4.9509,3.2847,0;-5.2722,10.1283,0;-5.4777,9.4916,0;-7.6071,9.4871,0;-7.8152,10.1231,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.8757,8.9581,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-4.0338,4.5202,0;-3.2921,5.191,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;-3.9628,5.9327,0;-4.8793,8.1374,0;-1.861,4.7998,0;.835,1.9145,0;

Duplicates CHEMBL5199897_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p7.sdf

Formula	C₂₆H₃₄N₃O₂
MW	420.57
InChIKey	GGBPMFPEZHKVNQ-WPLSBWKDNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.9799
PSA	62.64
MR	128.094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.32715
PM7_Total_Energy_ev	-4796.18314
PM7_Electronic_Energy_ev	-46378.89799
PM7_Dipole_Debye	23.53715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.327
PM7_LUMO_Energy_ev	-3.76
PM7_COSMO_Area_square_ang	430.83
PM7_COSMO_Volue_cubic_ang	551.72
PM7_Electron_Affinity_ev	3.76
PM7_Ionization_Energy_ev	11.327
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-7.5435
PM7_Electronigativity_ev	7.5435
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	7.52007298136646
OPENEYE_Name	(3~{S})-~{N}-indan-2-yl-3-phenyl-~{N}'-(2-pyrrolidin-1-ium-1-ylethyl)pentanediamide
SMILES	c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCC[NH+]4CCCC4
Canonical_SMILES	O=C(C[C@H](c1ccccc1)CC(=O)NC1Cc2c(C1)cccc2)NCC[NH+]1CCCC1
InChI	1/C26H33N3O2/c30-25(27-12-15-29-13-6-7-14-29)18-23(20-8-2-1-3-9-20)19-26(31)28-24-16-21-10-4-5-11-22(21)17-24/h1-5,8-11,23-24H,6-7,12-19H2,(H,27,30)(H,28,31)/p+1/fC26H34N3O2/h27-29H/q+1
InChI_3D	1S/C26H33N3O2/c30-25(27-12-15-29-13-6-7-14-29)18-23(20-8-2-1-3-9-20)19-26(31)28-24-16-21-10-4-5-11-22(21)17-24/h1-5,8-11,23-24H,6-7,12-19H2,(H,27,30)(H,28,31)/p+1/t23-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,17,18,8,9,6,7,25,19,20,24,15,16,23,22,12,10,11,26,21,14,13,29,28,27,31,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)(21,22)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s15s16;s13;s14;;s24;s12s22s23;s19s20s24;s13s21;s14s25;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s27;/rC:-7.1227,3.075,0;-6.0452,12.6172,0;-7.051,12.6151,0;-7.3356,4.0522,0;-6.1719,2.7653,0;-5.5355,11.7503,0;-7.5471,11.7461,0;-6.59,4.7264,0;-5.4263,3.4396,0;-6.0416,10.8812,0;-7.0487,10.8791,0;-5.6316,4.4235,0;-5.6751,7.0807,0;-2.9922,4.1139,0;-5.7286,9.9241,0;-7.358,9.9207,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.542,9.3304,0;-5.0044,6.339,0;-3.6629,4.8556,0;-.673,2.8406,0;-1.3437,3.5823,0;-4.3337,5.5973,0;.5008,1.5426,0;-5.3682,8.0324,0;-2.0145,4.3239,0;-6.6528,6.8707,0;-3.2991,3.1622,0;-7.4936,2.7397,0;-5.7974,13.0515,0;-7.3025,13.0473,0;-7.8117,4.2049,0;-6.0675,2.2763,0;-5.0355,11.7513,0;-8.0471,11.7453,0;-6.6965,5.2149,0;-4.9509,3.2847,0;-5.2722,10.1283,0;-5.4777,9.4916,0;-7.6071,9.4871,0;-7.8152,10.1231,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.8757,8.9581,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-4.0338,4.5202,0;-3.2921,5.191,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;-3.9628,5.9327,0;-4.8793,8.1374,0;-1.861,4.7998,0;.835,1.9145,0;
Duplicates	CHEMBL5199897_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p7.sdf