CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199897_s0_p0 (2542889)

Formula C₂₆H₃₃N₃O₂

MW 419.57

InChIKey GGBPMFPEZHKVNQ-VEORKLDJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.7657

PSA 61.44

MR 127.131

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.38911

PM7_Total_Energy_ev -4788.83421

PM7_Electronic_Energy_ev -45787.81525

PM7_Dipole_Debye 5.34598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.885

PM7_LUMO_Energy_ev 0.181

PM7_COSMO_Area_square_ang 432.1

PM7_COSMO_Volue_cubic_ang 551.83

PM7_Electron_Affinity_ev -0.181

PM7_Ionization_Energy_ev 8.885

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.089113611294948

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

SMILES c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCCN4CCCC4

Canonical_SMILES O=C(C[C@H](c1ccccc1)CC(=O)NC1Cc2c(C1)cccc2)NCCN1CCCC1

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)/f/h27-28H

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)/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:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.134,7.0355,0;3.0557,13.4012,0;2.3073,14.0731,0;-3.6379,7.9038,0;-3.6352,6.1688,0;2.8538,12.416,0;1.3569,13.7598,0;-2.6327,7.9053,0;-2.63,6.1703,0;1.896,12.1094,0;1.1466,12.7822,0;-2.1236,7.0386,0;-.3767,9.0413,0;-.3706,5.0413,0;1.4875,11.1889,0;.2751,12.2774,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4859,11.2926,0;-.3752,8.0413,0;-.3721,6.0413,0;.4993,2.5426,0;.4977,3.5426,0;-.3736,7.0413,0;.5008,1.5426,0;.4886,9.5426,0;.4962,4.5426,0;-1.2435,9.5399,0;-1.2358,4.5399,0;-4.634,7.0348,0;3.5306,13.5577,0;2.4099,14.5625,0;-3.8891,8.336,0;-3.8852,5.7358,0;3.2258,12.0819,0;.9851,14.0941,0;-2.3846,8.3394,0;-2.3806,5.737,0;1.9633,11.035,0;1.3843,10.6997,0;-.2002,12.1223,0;.0711,12.7339,0;.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;-.0113,11.2396,0;.1248,8.042,0;-.8752,8.0405,0;-.8721,6.0405,0;.1279,6.042,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.1264,7.042,0;.922,9.2933,0;.9288,4.7933,0;

Duplicates CHEMBL5199897_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p0.sdf

Formula	C₂₆H₃₃N₃O₂
MW	419.57
InChIKey	GGBPMFPEZHKVNQ-VEORKLDJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.7657
PSA	61.44
MR	127.131
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.38911
PM7_Total_Energy_ev	-4788.83421
PM7_Electronic_Energy_ev	-45787.81525
PM7_Dipole_Debye	5.34598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.885
PM7_LUMO_Energy_ev	0.181
PM7_COSMO_Area_square_ang	432.1
PM7_COSMO_Volue_cubic_ang	551.83
PM7_Electron_Affinity_ev	-0.181
PM7_Ionization_Energy_ev	8.885
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.089113611294948
OPENEYE_Name	(3~{S})-~{N}-indan-2-yl-3-phenyl-~{N}'-(2-pyrrolidin-1-ylethyl)pentanediamide
SMILES	c1ccc(cc1)C(CC(=O)NC2Cc3ccccc3C2)CC(=O)NCCN4CCCC4
Canonical_SMILES	O=C(C[C@H](c1ccccc1)CC(=O)NC1Cc2c(C1)cccc2)NCCN1CCCC1
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)/f/h27-28H
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)/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:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.134,7.0355,0;3.0557,13.4012,0;2.3073,14.0731,0;-3.6379,7.9038,0;-3.6352,6.1688,0;2.8538,12.416,0;1.3569,13.7598,0;-2.6327,7.9053,0;-2.63,6.1703,0;1.896,12.1094,0;1.1466,12.7822,0;-2.1236,7.0386,0;-.3767,9.0413,0;-.3706,5.0413,0;1.4875,11.1889,0;.2751,12.2774,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4859,11.2926,0;-.3752,8.0413,0;-.3721,6.0413,0;.4993,2.5426,0;.4977,3.5426,0;-.3736,7.0413,0;.5008,1.5426,0;.4886,9.5426,0;.4962,4.5426,0;-1.2435,9.5399,0;-1.2358,4.5399,0;-4.634,7.0348,0;3.5306,13.5577,0;2.4099,14.5625,0;-3.8891,8.336,0;-3.8852,5.7358,0;3.2258,12.0819,0;.9851,14.0941,0;-2.3846,8.3394,0;-2.3806,5.737,0;1.9633,11.035,0;1.3843,10.6997,0;-.2002,12.1223,0;.0711,12.7339,0;.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;-.0113,11.2396,0;.1248,8.042,0;-.8752,8.0405,0;-.8721,6.0405,0;.1279,6.042,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;.1264,7.042,0;.922,9.2933,0;.9288,4.7933,0;
Duplicates	CHEMBL5199897_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199897_s0_p0.sdf