CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186356_t0 (2528209)

Formula C₂₈H₂₆N₄O₆

MW 514.54

InChIKey RBCJWHRIRXQFTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.78

logP 5.2387

PSA 119.82

MR 151.232

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.61505

PM7_Total_Energy_ev -6302.66419

PM7_Electronic_Energy_ev -60540.71175

PM7_Dipole_Debye 7.6827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -1.645

PM7_COSMO_Area_square_ang 487.04

PM7_COSMO_Volue_cubic_ang 586.42

PM7_Electron_Affinity_ev 1.645

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -5.4375

PM7_Electronigativity_ev 5.4375

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.8980100527356627

OPENEYE_Name (4-butylphenyl) (1~{S},6~{R},7~{S})-4-(4-nitro-1-naphthyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.0^{2,6}]decane-8-carboxylate

SMILES c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)C4C5CC(N4C3=O)CN5C(=O)Oc6ccc(cc6)CCCC

Canonical_SMILES CCCCc1ccc(cc1)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1N2C(=O)N(C1=O)c1ccc(c2c1cccc2)[N](=O)O

InChI 1/C28H26N4O6/c1-2-3-6-17-9-11-19(12-10-17)38-28(35)29-16-18-15-24(29)25-26(33)31(27(34)30(18)25)22-13-14-23(32(36)37)21-8-5-4-7-20(21)22/h4-5,7-14,18,24-25H,2-3,6,15-16H2,1H3

InChI_3D 1S/C28H27N4O6/c1-2-3-6-17-9-11-19(12-10-17)38-28(35)29-16-18-15-24(29)25-26(33)31(27(34)30(18)25)22-13-14-23(32(36)37)21-8-5-4-7-20(21)22/h4-5,7-14,18,24-25H,2-3,6,15-16H2,1H3,(H,36,37)/t18-,24-,25+/m0/s1

AuxInfo 1/0/N:25,27,28,1,2,26,3,4,5,6,9,10,7,8,20,21,13,23,16,11,12,14,15,24,22,17,18,19,31,30,29,32,34,35,36,33,37,38/E:(9,10)(11,12)(36,37)/CRV:32.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;d5;s6;d3;d4s11;s5d6;d7s11;d8s12;s9d10;;;;;;s17;s20s21;s20s22;;s13;s25;s26s27;s14s17s18;s18s22s23;s19s21s24;s15;s32;d17;d18;d19;d32;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;/rC:2.2618,2.5924,0;3.2675,2.5874,0;1.7597,1.727,0;3.771,1.7169,0;-6.775,-2.4803,0;-5.9179,-3.9888,0;2.2467,-.8824,0;3.2524,-.8861,0;-5.901,-1.9838,0;-5.0439,-3.4923,0;2.2532,.8553,0;3.2589,.8516,0;-6.779,-3.4804,0;1.75,-.0089,0;3.7613,-.0163,0;-5.031,-2.4872,0;-.5982,-.8144,0;-.5899,.8205,0;-4.1547,-.9932,0;-2.9659,-.0171,0;-3.2856,.5069,0;-1.5469,-.4983,0;-2.4139,1.0074,0;-2.4251,-1.0122,0;-10.2568,-5.4564,0;-7.6484,-3.9744,0;-9.3873,-4.9624,0;-8.5179,-4.4684,0;;-1.5474,.5076,0;-3.2852,-.4992,0;4.7613,-.0186,0;5.2633,.8462,0;-.2952,-1.7674,0;-.2793,1.771,0;-5.0172,-.4872,0;5.2593,-.8858,0;-4.1616,-1.9932,0;2.0134,3.0263,0;3.5184,3.0198,0;1.2597,1.7296,0;4.271,1.7145,0;-7.2066,-2.228,0;-5.922,-4.4888,0;1.9945,-1.3141,0;3.5004,-1.3203,0;-5.899,-1.4838,0;-4.6134,-3.7465,0;-3.3513,-.3357,0;-3.3524,.3001,0;-3.7781,.4203,0;-3.4559,.977,0;-1.495,-.9956,0;-2.4134,1.5074,0;-2.4272,-1.5122,0;-10.0098,-5.8911,0;-10.5038,-5.0217,0;-10.6915,-5.7034,0;-7.4014,-4.4091,0;-7.8954,-3.5396,0;-9.1403,-5.3971,0;-9.6343,-4.5277,0;-8.2709,-4.9031,0;-8.7649,-4.0336,0;

Duplicates CHEMBL5186356_t0;CHEMBL5186356_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186356_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186356_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186356_t0.sdf

Formula	C₂₈H₂₆N₄O₆
MW	514.54
InChIKey	RBCJWHRIRXQFTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.78
logP	5.2387
PSA	119.82
MR	151.232
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.61505
PM7_Total_Energy_ev	-6302.66419
PM7_Electronic_Energy_ev	-60540.71175
PM7_Dipole_Debye	7.6827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-1.645
PM7_COSMO_Area_square_ang	487.04
PM7_COSMO_Volue_cubic_ang	586.42
PM7_Electron_Affinity_ev	1.645
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-5.4375
PM7_Electronigativity_ev	5.4375
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.8980100527356627
OPENEYE_Name	(4-butylphenyl) (1~{S},6~{R},7~{S})-4-(4-nitro-1-naphthyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.0^{2,6}]decane-8-carboxylate
SMILES	c1ccc2c(c1)c(ccc2[N+](=O)[O-])N3C(=O)C4C5CC(N4C3=O)CN5C(=O)Oc6ccc(cc6)CCCC
Canonical_SMILES	CCCCc1ccc(cc1)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1N2C(=O)N(C1=O)c1ccc(c2c1cccc2)[N](=O)O
InChI	1/C28H26N4O6/c1-2-3-6-17-9-11-19(12-10-17)38-28(35)29-16-18-15-24(29)25-26(33)31(27(34)30(18)25)22-13-14-23(32(36)37)21-8-5-4-7-20(21)22/h4-5,7-14,18,24-25H,2-3,6,15-16H2,1H3
InChI_3D	1S/C28H27N4O6/c1-2-3-6-17-9-11-19(12-10-17)38-28(35)29-16-18-15-24(29)25-26(33)31(27(34)30(18)25)22-13-14-23(32(36)37)21-8-5-4-7-20(21)22/h4-5,7-14,18,24-25H,2-3,6,15-16H2,1H3,(H,36,37)/t18-,24-,25+/m0/s1
AuxInfo	1/0/N:25,27,28,1,2,26,3,4,5,6,9,10,7,8,20,21,13,23,16,11,12,14,15,24,22,17,18,19,31,30,29,32,34,35,36,33,37,38/E:(9,10)(11,12)(36,37)/CRV:32.5/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;s7;d5;s6;d3;d4s11;s5d6;d7s11;d8s12;s9d10;;;;;;s17;s20s21;s20s22;;s13;s25;s26s27;s14s17s18;s18s22s23;s19s21s24;s15;s32;d17;d18;d19;d32;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;/rC:2.2618,2.5924,0;3.2675,2.5874,0;1.7597,1.727,0;3.771,1.7169,0;-6.775,-2.4803,0;-5.9179,-3.9888,0;2.2467,-.8824,0;3.2524,-.8861,0;-5.901,-1.9838,0;-5.0439,-3.4923,0;2.2532,.8553,0;3.2589,.8516,0;-6.779,-3.4804,0;1.75,-.0089,0;3.7613,-.0163,0;-5.031,-2.4872,0;-.5982,-.8144,0;-.5899,.8205,0;-4.1547,-.9932,0;-2.9659,-.0171,0;-3.2856,.5069,0;-1.5469,-.4983,0;-2.4139,1.0074,0;-2.4251,-1.0122,0;-10.2568,-5.4564,0;-7.6484,-3.9744,0;-9.3873,-4.9624,0;-8.5179,-4.4684,0;;-1.5474,.5076,0;-3.2852,-.4992,0;4.7613,-.0186,0;5.2633,.8462,0;-.2952,-1.7674,0;-.2793,1.771,0;-5.0172,-.4872,0;5.2593,-.8858,0;-4.1616,-1.9932,0;2.0134,3.0263,0;3.5184,3.0198,0;1.2597,1.7296,0;4.271,1.7145,0;-7.2066,-2.228,0;-5.922,-4.4888,0;1.9945,-1.3141,0;3.5004,-1.3203,0;-5.899,-1.4838,0;-4.6134,-3.7465,0;-3.3513,-.3357,0;-3.3524,.3001,0;-3.7781,.4203,0;-3.4559,.977,0;-1.495,-.9956,0;-2.4134,1.5074,0;-2.4272,-1.5122,0;-10.0098,-5.8911,0;-10.5038,-5.0217,0;-10.6915,-5.7034,0;-7.4014,-4.4091,0;-7.8954,-3.5396,0;-9.1403,-5.3971,0;-9.6343,-4.5277,0;-8.2709,-4.9031,0;-8.7649,-4.0336,0;
Duplicates	CHEMBL5186356_t0;CHEMBL5186356_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186356_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186356_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186356_t0.sdf