CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106841_p7 (7260)

Formula C₃₀H₃₅N₄O₃

MW 499.63

InChIKey JLCWXGZKWDWGIQ-QDJICNKXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 4.3926

PSA 110.83

MR 150.865

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.2877

PM7_Total_Energy_ev -5782.26776

PM7_Electronic_Energy_ev -60042.23247

PM7_Dipole_Debye 12.81529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.462

PM7_LUMO_Energy_ev -2.958

PM7_COSMO_Area_square_ang 476.63

PM7_COSMO_Volue_cubic_ang 626.93

PM7_Electron_Affinity_ev 2.958

PM7_Ionization_Energy_ev 10.462

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -6.71

PM7_Electronigativity_ev 6.71

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 6.0000133262260125

OPENEYE_Name ~{N}-[(1~{R})-2-[[(1~{R})-1-(hydroxymethyl)-2-(1~{H}-indol-3-yl)ethyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]piperidin-1-ium-4-carboxamide

SMILES c1ccc2cc(ccc2c1)CC(C(=O)NC(Cc3c[nH]c4c3cccc4)CO)NC(=O)C5CC[NH2+]CC5

Canonical_SMILES OC[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)C1CC[NH2+]CC1)Cc1ccc2c(c1)cccc2

InChI 1/C30H34N4O3/c35-19-25(17-24-18-32-27-8-4-3-7-26(24)27)33-30(37)28(34-29(36)22-11-13-31-14-12-22)16-20-9-10-21-5-1-2-6-23(21)15-20/h1-10,15,18,22,25,28,31-32,35H,11-14,16-17,19H2,(H,33,37)(H,34,36)/p+1/fC30H35N4O3/h31,33-34H/q+1

InChI_3D 1S/C30H34N4O3/c35-19-25(17-24-18-32-27-8-4-3-7-26(24)27)33-30(37)28(34-29(36)22-11-13-31-14-12-22)16-20-9-10-21-5-1-2-6-23(21)15-20/h1-10,15,18,22,25,28,31-32,35H,11-14,16-17,19H2,(H,33,37)(H,34,36)/p+1/t25-,28-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,9,8,21,22,23,24,11,26,27,12,28,16,13,25,14,17,30,15,18,29,19,20,32,31,34,33,37,35,36/E:(11,12)(13,14)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;d5s8;d6s11s13;d7;s9d11;d12s15;d10s15;;;;;s21;s22;s19s21s22;s16;s17;;s20s26;s27s28;s12s18;s23s24;s19s29;s20s30;d19;d20;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s37;s32;/rC:8.4825,-7.2408,0;9.1553,-6.4933,0;;0,1.0058,0;7.5044,-7.0302,0;8.8499,-5.5353,0;.868,-.4978,0;6.2134,-5.8698,0;5.9012,-4.9147,0;.868,1.5138,0;7.5608,-4.3766,0;3.2858,.5023,0;7.1913,-6.0788,0;7.8651,-5.3321,0;1.736,-.0012,0;6.5749,-4.168,0;2.6938,-.3125,0;1.736,1.0058,0;7.116,-.9788,0;5.0059,-2.5748,0;9.7797,-.4769,0;8.3093,.444,0;10.3132,.375,0;8.8428,1.2959,0;8.7804,-.4381,0;6.266,-3.2169,0;3.0028,-1.2636,0;3.6207,-3.1657,0;5.957,-2.2659,0;3.3117,-2.2146,0;2.6938,1.3169,0;9.8475,1.2658,0;6.9081,-1.9569,0;4.2628,-1.9057,0;6.3729,-.3096,0;4.798,-3.553,0;3.9297,-4.1168,0;8.6364,-7.7165,0;9.6441,-6.5986,0;-.4327,-.2506,0;-.4337,1.2545,0;7.17,-7.402,0;9.1844,-5.1636,0;.8677,-.9978,0;5.8789,-6.2415,0;5.4121,-4.8109,0;.868,2.0138,0;7.8963,-4.0058,0;3.7858,.5023,0;9.6743,-.9656,0;10.2429,-.6651,0;7.9377,.7786,0;7.9155,.1358,0;10.6838,.0394,0;10.7087,.6809,0;8.9453,1.7853,0;8.379,1.4828,0;8.849,-.9333,0;6.7415,-3.0625,0;5.7904,-3.3714,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;5.8025,-1.7903,0;2.8362,-2.3691,0;2.8483,1.7924,0;10.3235,1.4189,0;7.2796,-2.2915,0;4.3668,-1.4166,0;3.5951,-4.4883,0;9.7774,1.7608,0;

Duplicates CHEMBL106841_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106841_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106841_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106841_p7.sdf

Formula	C₃₀H₃₅N₄O₃
MW	499.63
InChIKey	JLCWXGZKWDWGIQ-QDJICNKXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	4.3926
PSA	110.83
MR	150.865
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.2877
PM7_Total_Energy_ev	-5782.26776
PM7_Electronic_Energy_ev	-60042.23247
PM7_Dipole_Debye	12.81529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.462
PM7_LUMO_Energy_ev	-2.958
PM7_COSMO_Area_square_ang	476.63
PM7_COSMO_Volue_cubic_ang	626.93
PM7_Electron_Affinity_ev	2.958
PM7_Ionization_Energy_ev	10.462
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-6.71
PM7_Electronigativity_ev	6.71
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	6.0000133262260125
OPENEYE_Name	~{N}-[(1~{R})-2-[[(1~{R})-1-(hydroxymethyl)-2-(1~{H}-indol-3-yl)ethyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]piperidin-1-ium-4-carboxamide
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)NC(Cc3c[nH]c4c3cccc4)CO)NC(=O)C5CC[NH2+]CC5
Canonical_SMILES	OC[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)C1CC[NH2+]CC1)Cc1ccc2c(c1)cccc2
InChI	1/C30H34N4O3/c35-19-25(17-24-18-32-27-8-4-3-7-26(24)27)33-30(37)28(34-29(36)22-11-13-31-14-12-22)16-20-9-10-21-5-1-2-6-23(21)15-20/h1-10,15,18,22,25,28,31-32,35H,11-14,16-17,19H2,(H,33,37)(H,34,36)/p+1/fC30H35N4O3/h31,33-34H/q+1
InChI_3D	1S/C30H34N4O3/c35-19-25(17-24-18-32-27-8-4-3-7-26(24)27)33-30(37)28(34-29(36)22-11-13-31-14-12-22)16-20-9-10-21-5-1-2-6-23(21)15-20/h1-10,15,18,22,25,28,31-32,35H,11-14,16-17,19H2,(H,33,37)(H,34,36)/p+1/t25-,28-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,9,8,21,22,23,24,11,26,27,12,28,16,13,25,14,17,30,15,18,29,19,20,32,31,34,33,37,35,36/E:(11,12)(13,14)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;d5s8;d6s11s13;d7;s9d11;d12s15;d10s15;;;;;s21;s22;s19s21s22;s16;s17;;s20s26;s27s28;s12s18;s23s24;s19s29;s20s30;d19;d20;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s37;s32;/rC:8.4825,-7.2408,0;9.1553,-6.4933,0;;0,1.0058,0;7.5044,-7.0302,0;8.8499,-5.5353,0;.868,-.4978,0;6.2134,-5.8698,0;5.9012,-4.9147,0;.868,1.5138,0;7.5608,-4.3766,0;3.2858,.5023,0;7.1913,-6.0788,0;7.8651,-5.3321,0;1.736,-.0012,0;6.5749,-4.168,0;2.6938,-.3125,0;1.736,1.0058,0;7.116,-.9788,0;5.0059,-2.5748,0;9.7797,-.4769,0;8.3093,.444,0;10.3132,.375,0;8.8428,1.2959,0;8.7804,-.4381,0;6.266,-3.2169,0;3.0028,-1.2636,0;3.6207,-3.1657,0;5.957,-2.2659,0;3.3117,-2.2146,0;2.6938,1.3169,0;9.8475,1.2658,0;6.9081,-1.9569,0;4.2628,-1.9057,0;6.3729,-.3096,0;4.798,-3.553,0;3.9297,-4.1168,0;8.6364,-7.7165,0;9.6441,-6.5986,0;-.4327,-.2506,0;-.4337,1.2545,0;7.17,-7.402,0;9.1844,-5.1636,0;.8677,-.9978,0;5.8789,-6.2415,0;5.4121,-4.8109,0;.868,2.0138,0;7.8963,-4.0058,0;3.7858,.5023,0;9.6743,-.9656,0;10.2429,-.6651,0;7.9377,.7786,0;7.9155,.1358,0;10.6838,.0394,0;10.7087,.6809,0;8.9453,1.7853,0;8.379,1.4828,0;8.849,-.9333,0;6.7415,-3.0625,0;5.7904,-3.3714,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;5.8025,-1.7903,0;2.8362,-2.3691,0;2.8483,1.7924,0;10.3235,1.4189,0;7.2796,-2.2915,0;4.3668,-1.4166,0;3.5951,-4.4883,0;9.7774,1.7608,0;
Duplicates	CHEMBL106841_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106841_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106841_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106841_p7.sdf