CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189788_s0_p7 (2531911)

Formula C₂₈H₃₈N₃O₂

MW 448.63

InChIKey QAZZMYMLMHOJQE-STTAYAQONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 74

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 3.46

logP 4.6784

PSA 62.64

MR 137.867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.74404

PM7_Total_Energy_ev -5096.83295

PM7_Electronic_Energy_ev -52860.89418

PM7_Dipole_Debye 16.73214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.217

PM7_LUMO_Energy_ev -2.999

PM7_COSMO_Area_square_ang 444.78

PM7_COSMO_Volue_cubic_ang 593.49

PM7_Electron_Affinity_ev 2.999

PM7_Ionization_Energy_ev 11.217

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -7.108

PM7_Electronigativity_ev 7.108

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 6.147926989535167

OPENEYE_Name (3~{S})-~{N}-indan-2-yl-~{N}'-(2-piperidin-1-ium-1-ylethyl)-3-(p-tolyl)pentanediamide

SMILES c1ccc2c(c1)CC(C2)NC(=O)CC(c3ccc(cc3)C)CC(=O)NCC[NH+]4CCCCC4

Canonical_SMILES O=C(C[C@H](c1ccc(cc1)C)CC(=O)NC1Cc2c(C1)cccc2)NCC[NH+]1CCCCC1

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)/p+1/fC28H38N3O2/h29-31H/q+1

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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-6.1533,13.308,0;-7.1585,13.3412,0;-5.6743,12.4237,0;-7.6848,12.4901,0;-7.7435,4.7935,0;-6.6256,3.4666,0;-6.9747,5.4411,0;-5.8569,4.1142,0;-6.2106,11.5729,0;-7.2171,11.6062,0;-7.565,3.8095,0;-6.0275,5.1048,0;-5.9777,7.7618,0;-3.4006,4.7027,0;-5.9314,10.6054,0;-7.5599,10.6592,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7651,10.0406,0;-8.3298,3.1652,0;-5.3334,6.9971,0;-4.0449,5.4675,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-4.6892,6.2323,0;0,2.0104,0;-5.6376,8.7022,0;-2.4161,4.8783,0;-6.9622,7.5863,0;-3.7407,3.7624,0;-5.8904,13.7332,0;-7.3947,13.7819,0;-5.1746,12.4072,0;-8.1845,12.5069,0;-8.2139,4.9629,0;-6.5385,2.9742,0;-7.064,5.9331,0;-5.3872,3.9428,0;-5.4681,10.7935,0;-5.6958,10.1643,0;-7.8241,10.2346,0;-8.0097,10.8775,0;.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;-7.1117,9.6802,0;-8.0077,2.7828,0;-8.6519,3.5476,0;-8.7122,2.8431,0;-4.9511,7.3192,0;-5.7158,6.6749,0;-4.4272,5.1454,0;-3.6625,5.7897,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.3068,6.5544,0;-5.1453,8.79,0;-2.246,5.3485,0;.3221,2.3928,0;

Duplicates CHEMBL5189788_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p7.sdf

Formula	C₂₈H₃₈N₃O₂
MW	448.63
InChIKey	QAZZMYMLMHOJQE-STTAYAQONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	74
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	3.46
logP	4.6784
PSA	62.64
MR	137.867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.74404
PM7_Total_Energy_ev	-5096.83295
PM7_Electronic_Energy_ev	-52860.89418
PM7_Dipole_Debye	16.73214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.217
PM7_LUMO_Energy_ev	-2.999
PM7_COSMO_Area_square_ang	444.78
PM7_COSMO_Volue_cubic_ang	593.49
PM7_Electron_Affinity_ev	2.999
PM7_Ionization_Energy_ev	11.217
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-7.108
PM7_Electronigativity_ev	7.108
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	6.147926989535167
OPENEYE_Name	(3~{S})-~{N}-indan-2-yl-~{N}'-(2-piperidin-1-ium-1-ylethyl)-3-(p-tolyl)pentanediamide
SMILES	c1ccc2c(c1)CC(C2)NC(=O)CC(c3ccc(cc3)C)CC(=O)NCC[NH+]4CCCCC4
Canonical_SMILES	O=C(C[C@H](c1ccc(cc1)C)CC(=O)NC1Cc2c(C1)cccc2)NCC[NH+]1CCCCC1
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)/p+1/fC28H38N3O2/h29-31H/q+1
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)/p+1/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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-6.1533,13.308,0;-7.1585,13.3412,0;-5.6743,12.4237,0;-7.6848,12.4901,0;-7.7435,4.7935,0;-6.6256,3.4666,0;-6.9747,5.4411,0;-5.8569,4.1142,0;-6.2106,11.5729,0;-7.2171,11.6062,0;-7.565,3.8095,0;-6.0275,5.1048,0;-5.9777,7.7618,0;-3.4006,4.7027,0;-5.9314,10.6054,0;-7.5599,10.6592,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.7651,10.0406,0;-8.3298,3.1652,0;-5.3334,6.9971,0;-4.0449,5.4675,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-4.6892,6.2323,0;0,2.0104,0;-5.6376,8.7022,0;-2.4161,4.8783,0;-6.9622,7.5863,0;-3.7407,3.7624,0;-5.8904,13.7332,0;-7.3947,13.7819,0;-5.1746,12.4072,0;-8.1845,12.5069,0;-8.2139,4.9629,0;-6.5385,2.9742,0;-7.064,5.9331,0;-5.3872,3.9428,0;-5.4681,10.7935,0;-5.6958,10.1643,0;-7.8241,10.2346,0;-8.0097,10.8775,0;.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;-7.1117,9.6802,0;-8.0077,2.7828,0;-8.6519,3.5476,0;-8.7122,2.8431,0;-4.9511,7.3192,0;-5.7158,6.6749,0;-4.4272,5.1454,0;-3.6625,5.7897,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.3068,6.5544,0;-5.1453,8.79,0;-2.246,5.3485,0;.3221,2.3928,0;
Duplicates	CHEMBL5189788_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189788_s0_p7.sdf