CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189788_s0_p0 (2531910)

Formula C₂₈H₃₇N₃O₂

MW 447.62

InChIKey QAZZMYMLMHOJQE-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 73

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 3.46

logP 4.4642

PSA 61.44

MR 136.904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.51637

PM7_Total_Energy_ev -5088.91958

PM7_Electronic_Energy_ev -53504.17226

PM7_Dipole_Debye 5.79033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.688

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 419.87

PM7_COSMO_Volue_cubic_ang 606.33

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.688

PM7_Energy_Gap_ev 8.876

PM7_Global_Hardness_ev 4.438

PM7_Global_Softness_ev 0.22532672374943669

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -1.1095

PM7_Electrophilicity_ev 2.0349819738621

OPENEYE_Name (3~{S})-~{N}-indan-2-yl-~{N}'-[2-(1-piperidyl)ethyl]-3-(p-tolyl)pentanediamide

SMILES c1ccc2c(c1)CC(C2)NC(=O)CC(c3ccc(cc3)C)CC(=O)NCCN4CCCCC4

Canonical_SMILES O=C(C[C@H](c1ccc(cc1)C)CC(=O)NC1Cc2c(C1)cccc2)NCCN1CCCCC1

InChI 1/C28H37N3O2/c1-21-9-11-22(12-10-21)25(19-27(32)29-13-16-31-14-5-2-6-15-31)20-28(33)30-26-17-23-7-3-4-8-24(23)18-26/h3-4,7-12,25-26H,2,5-6,13-20H2,1H3,(H,29,32)(H,30,33)/f/h29-30H

InChI_3D 1S/C28H37N3O2/c1-21-9-11-22(12-10-21)25(19-27(32)29-13-16-31-14-5-2-6-15-31)20-28(33)30-26-17-23-7-3-4-8-24(23)18-26/h3-4,7-12,25-26H,2,5-6,13-20H2,1H3,(H,29,32)(H,30,33)/t25-/m0/s1

AuxInfo 1/1/N:23,17,1,2,18,19,3,4,5,6,7,8,27,20,21,26,15,16,25,24,11,12,9,10,28,22,14,13,31,30,29,33,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(23,24)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s19;s15s16;s11;s13;s14;;s26;s12s24s25;s20s21s26;s13s22;s14s27;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:2.573,13.865,0;1.8256,14.5381,0;2.3696,12.8802,0;.8748,14.2263,0;-4.1289,8.3779,0;-4.1289,6.6429,0;-3.1237,8.3779,0;-3.1237,6.6429,0;1.4113,12.575,0;.663,13.249,0;-4.6264,7.5104,0;-2.616,7.5104,0;-.866,9.5104,0;-.866,5.5104,0;1.0015,11.6552,0;-.2093,12.7456,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,11.7604,0;-5.6264,7.5104,0;-.866,8.5104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;-.866,7.5104,0;0,2.0104,0;0,10.0104,0;0,5.0104,0;-1.7321,10.0104,0;-1.7321,5.0104,0;3.0481,14.0209,0;1.929,15.0273,0;2.7411,12.5456,0;.5034,14.5611,0;-4.3796,8.8105,0;-4.3796,6.2102,0;-2.875,8.8116,0;-2.875,6.2092,0;1.477,11.5006,0;.8975,11.1661,0;-.6849,12.5911,0;-.4126,13.2024,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4973,11.7082,0;-5.6264,7.0104,0;-5.6264,8.0104,0;-6.1264,7.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,7.5104,0;.433,9.7604,0;.433,5.2604,0;

Duplicates CHEMBL5189788_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p0.sdf

Formula	C₂₈H₃₇N₃O₂
MW	447.62
InChIKey	QAZZMYMLMHOJQE-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	73
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	3.46
logP	4.4642
PSA	61.44
MR	136.904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.51637
PM7_Total_Energy_ev	-5088.91958
PM7_Electronic_Energy_ev	-53504.17226
PM7_Dipole_Debye	5.79033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.688
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	419.87
PM7_COSMO_Volue_cubic_ang	606.33
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.688
PM7_Energy_Gap_ev	8.876
PM7_Global_Hardness_ev	4.438
PM7_Global_Softness_ev	0.22532672374943669
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-1.1095
PM7_Electrophilicity_ev	2.0349819738621
OPENEYE_Name	(3~{S})-~{N}-indan-2-yl-~{N}'-[2-(1-piperidyl)ethyl]-3-(p-tolyl)pentanediamide
SMILES	c1ccc2c(c1)CC(C2)NC(=O)CC(c3ccc(cc3)C)CC(=O)NCCN4CCCCC4
Canonical_SMILES	O=C(C[C@H](c1ccc(cc1)C)CC(=O)NC1Cc2c(C1)cccc2)NCCN1CCCCC1
InChI	1/C28H37N3O2/c1-21-9-11-22(12-10-21)25(19-27(32)29-13-16-31-14-5-2-6-15-31)20-28(33)30-26-17-23-7-3-4-8-24(23)18-26/h3-4,7-12,25-26H,2,5-6,13-20H2,1H3,(H,29,32)(H,30,33)/f/h29-30H
InChI_3D	1S/C28H37N3O2/c1-21-9-11-22(12-10-21)25(19-27(32)29-13-16-31-14-5-2-6-15-31)20-28(33)30-26-17-23-7-3-4-8-24(23)18-26/h3-4,7-12,25-26H,2,5-6,13-20H2,1H3,(H,29,32)(H,30,33)/t25-/m0/s1
AuxInfo	1/1/N:23,17,1,2,18,19,3,4,5,6,7,8,27,20,21,26,15,16,25,24,11,12,9,10,28,22,14,13,31,30,29,33,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(23,24)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;;s9;s10;;s17;s17;s18;s19;s15s16;s11;s13;s14;;s26;s12s24s25;s20s21s26;s13s22;s14s27;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:2.573,13.865,0;1.8256,14.5381,0;2.3696,12.8802,0;.8748,14.2263,0;-4.1289,8.3779,0;-4.1289,6.6429,0;-3.1237,8.3779,0;-3.1237,6.6429,0;1.4113,12.575,0;.663,13.249,0;-4.6264,7.5104,0;-2.616,7.5104,0;-.866,9.5104,0;-.866,5.5104,0;1.0015,11.6552,0;-.2093,12.7456,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,11.7604,0;-5.6264,7.5104,0;-.866,8.5104,0;-.866,6.5104,0;0,3.0104,0;0,4.0104,0;-.866,7.5104,0;0,2.0104,0;0,10.0104,0;0,5.0104,0;-1.7321,10.0104,0;-1.7321,5.0104,0;3.0481,14.0209,0;1.929,15.0273,0;2.7411,12.5456,0;.5034,14.5611,0;-4.3796,8.8105,0;-4.3796,6.2102,0;-2.875,8.8116,0;-2.875,6.2092,0;1.477,11.5006,0;.8975,11.1661,0;-.6849,12.5911,0;-.4126,13.2024,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4973,11.7082,0;-5.6264,7.0104,0;-5.6264,8.0104,0;-6.1264,7.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.366,7.5104,0;.433,9.7604,0;.433,5.2604,0;
Duplicates	CHEMBL5189788_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p0.sdf