CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192649_s0_p7 (2535061)

Formula C₂₉H₄₀N₃O₂

MW 462.65

InChIKey RJWGRRDZWNSOEA-JRBUDYDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.7114

PSA 53.85

MR 142.609

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.86681

PM7_Total_Energy_ev -5246.39627

PM7_Electronic_Energy_ev -52916.49886

PM7_Dipole_Debye 13.56752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.956

PM7_LUMO_Energy_ev -3.122

PM7_COSMO_Area_square_ang 499.09

PM7_COSMO_Volue_cubic_ang 605.05

PM7_Electron_Affinity_ev 3.122

PM7_Ionization_Energy_ev 10.956

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -7.039

PM7_Electronigativity_ev 7.039

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 6.3246771764105185

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

SMILES c1ccc(cc1)C(CC(=O)NCC[NH+]2CCCCC2)CC(=O)N(C3Cc4ccccc4C3)CC

Canonical_SMILES CCN(C1Cc2c(C1)cccc2)C(=O)C[C@@H](c1ccccc1)CC(=O)NCC[NH+]1CCCCC1

InChI 1/C29H39N3O2/c1-2-32(27-19-24-13-7-8-14-25(24)20-27)29(34)22-26(23-11-5-3-6-12-23)21-28(33)30-15-18-31-16-9-4-10-17-31/h3,5-8,11-14,26-27H,2,4,9-10,15-22H2,1H3,(H,30,33)/p+1/fC29H40N3O2/h30-31H/q+1

InChI_3D 1S/C29H39N3O2/c1-2-32(27-19-24-13-7-8-14-25(24)20-27)29(34)22-26(23-11-5-3-6-12-23)21-28(33)30-15-18-31-16-9-4-10-17-31/h3,5-8,11-14,26-27H,2,4,9-10,15-22H2,1H3,(H,30,33)/p+1/t26-/m0/s1

AuxInfo 1/1/N:23,27,1,17,4,5,2,3,18,19,8,9,6,7,28,20,21,26,15,16,24,25,12,10,11,29,22,13,14,31,30,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)(24,25)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s19;s15s16;;s13;s14;;s23;s26;s12s24s25;s20s21s26;s13s28;s14s22s27;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s28;s29;s31;s30;/rC:-7.565,3.8095,0;-2.2946,11.9121,0;-1.5008,11.2945,0;-6.6256,3.4666,0;-7.7435,4.7935,0;-3.2285,11.5389,0;-1.6408,10.3037,0;-5.8569,4.1142,0;-6.9747,5.4411,0;-3.3606,10.5419,0;-2.5657,9.9235,0;-6.0275,5.1048,0;-3.4006,4.7027,0;-5.9777,7.7618,0;-4.1942,9.9769,0;-2.9081,8.9764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9148,9.0095,0;-7.0466,8.8227,0;-4.0449,5.4675,0;-5.3334,6.9971,0;-1.1275,3.3488,0;-6.2819,9.467,0;-1.7718,4.1135,0;-4.6892,6.2323,0;0,2.0104,0;-2.4161,4.8783,0;-5.6376,8.7022,0;-3.7407,3.7624,0;-6.9622,7.5863,0;-7.9474,3.4873,0;-2.2246,12.4072,0;-1.0373,11.4821,0;-6.5385,2.9742,0;-8.2139,4.9629,0;-3.6231,11.8459,0;-1.246,9.9969,0;-5.3872,3.9428,0;-7.064,5.9331,0;-4.4299,10.4179,0;-4.6574,9.7887,0;-2.9767,8.4811,0;-2.4227,8.8565,0;.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;-3.8789,8.5108,0;-7.3688,9.2051,0;-6.7245,8.4403,0;-7.429,8.5006,0;-3.6625,5.7897,0;-4.4272,5.1454,0;-5.7158,6.6749,0;-4.9511,7.3192,0;-.7451,3.6709,0;-1.5099,3.0266,0;-5.8995,9.7891,0;-6.604,9.8494,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.3068,6.5544,0;-2.246,5.3485,0;.3221,2.3928,0;

Duplicates CHEMBL5192649_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p7.sdf

Formula	C₂₉H₄₀N₃O₂
MW	462.65
InChIKey	RJWGRRDZWNSOEA-JRBUDYDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.7114
PSA	53.85
MR	142.609
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.86681
PM7_Total_Energy_ev	-5246.39627
PM7_Electronic_Energy_ev	-52916.49886
PM7_Dipole_Debye	13.56752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.956
PM7_LUMO_Energy_ev	-3.122
PM7_COSMO_Area_square_ang	499.09
PM7_COSMO_Volue_cubic_ang	605.05
PM7_Electron_Affinity_ev	3.122
PM7_Ionization_Energy_ev	10.956
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-7.039
PM7_Electronigativity_ev	7.039
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	6.3246771764105185
OPENEYE_Name	(3~{S})-~{N}-ethyl-~{N}-indan-2-yl-3-phenyl-~{N}'-(2-piperidin-1-ium-1-ylethyl)pentanediamide
SMILES	c1ccc(cc1)C(CC(=O)NCC[NH+]2CCCCC2)CC(=O)N(C3Cc4ccccc4C3)CC
Canonical_SMILES	CCN(C1Cc2c(C1)cccc2)C(=O)C[C@@H](c1ccccc1)CC(=O)NCC[NH+]1CCCCC1
InChI	1/C29H39N3O2/c1-2-32(27-19-24-13-7-8-14-25(24)20-27)29(34)22-26(23-11-5-3-6-12-23)21-28(33)30-15-18-31-16-9-4-10-17-31/h3,5-8,11-14,26-27H,2,4,9-10,15-22H2,1H3,(H,30,33)/p+1/fC29H40N3O2/h30-31H/q+1
InChI_3D	1S/C29H39N3O2/c1-2-32(27-19-24-13-7-8-14-25(24)20-27)29(34)22-26(23-11-5-3-6-12-23)21-28(33)30-15-18-31-16-9-4-10-17-31/h3,5-8,11-14,26-27H,2,4,9-10,15-22H2,1H3,(H,30,33)/p+1/t26-/m0/s1
AuxInfo	1/1/N:23,27,1,17,4,5,2,3,18,19,8,9,6,7,28,20,21,26,15,16,24,25,12,10,11,29,22,13,14,31,30,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(19,20)(24,25)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s10;s11;;s17;s17;s18;s19;s15s16;;s13;s14;;s23;s26;s12s24s25;s20s21s26;s13s28;s14s22s27;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s28;s29;s31;s30;/rC:-7.565,3.8095,0;-2.2946,11.9121,0;-1.5008,11.2945,0;-6.6256,3.4666,0;-7.7435,4.7935,0;-3.2285,11.5389,0;-1.6408,10.3037,0;-5.8569,4.1142,0;-6.9747,5.4411,0;-3.3606,10.5419,0;-2.5657,9.9235,0;-6.0275,5.1048,0;-3.4006,4.7027,0;-5.9777,7.7618,0;-4.1942,9.9769,0;-2.9081,8.9764,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9148,9.0095,0;-7.0466,8.8227,0;-4.0449,5.4675,0;-5.3334,6.9971,0;-1.1275,3.3488,0;-6.2819,9.467,0;-1.7718,4.1135,0;-4.6892,6.2323,0;0,2.0104,0;-2.4161,4.8783,0;-5.6376,8.7022,0;-3.7407,3.7624,0;-6.9622,7.5863,0;-7.9474,3.4873,0;-2.2246,12.4072,0;-1.0373,11.4821,0;-6.5385,2.9742,0;-8.2139,4.9629,0;-3.6231,11.8459,0;-1.246,9.9969,0;-5.3872,3.9428,0;-7.064,5.9331,0;-4.4299,10.4179,0;-4.6574,9.7887,0;-2.9767,8.4811,0;-2.4227,8.8565,0;.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;-3.8789,8.5108,0;-7.3688,9.2051,0;-6.7245,8.4403,0;-7.429,8.5006,0;-3.6625,5.7897,0;-4.4272,5.1454,0;-5.7158,6.6749,0;-4.9511,7.3192,0;-.7451,3.6709,0;-1.5099,3.0266,0;-5.8995,9.7891,0;-6.604,9.8494,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.3068,6.5544,0;-2.246,5.3485,0;.3221,2.3928,0;
Duplicates	CHEMBL5192649_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192649_s0_p7.sdf