CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189554_p7 (2531643)

Formula C₂₆H₄₀N₄O₂

MW 440.63

InChIKey YVWZCXKSHBXOLC-UUILWZBSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 3.0597

PSA 63.36

MR 140.157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 330.66352

PM7_Total_Energy_ev -5052.11025

PM7_Electronic_Energy_ev -49181.76384

PM7_Dipole_Debye 22.54277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.094

PM7_LUMO_Energy_ev -6.16

PM7_COSMO_Area_square_ang 461.61

PM7_COSMO_Volue_cubic_ang 554.89

PM7_Electron_Affinity_ev 6.16

PM7_Ionization_Energy_ev 13.094

PM7_Energy_Gap_ev 6.934

PM7_Global_Hardness_ev 3.467

PM7_Global_Softness_ev 0.2884338044418806

PM7_Chemical_Potential_ev -9.627

PM7_Electronigativity_ev 9.627

PM7_Back_Donation_Energy_ev -0.86675

PM7_Electrophilicity_ev 13.365896884914912

OPENEYE_Name (4~{a}~{S},5~{R},11~{a}~{S},11~{b}~{R})-5-[3-[(9~{S},11~{R})-6-oxo-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]propyl]-1,2,3,4,4~{a},5,6,9,10,11,11~{a},11~{b}-dodecahydropyrido[2,1-f][1,6]naphthyridin-4-ium-8-one

SMILES c1cc(=O)n2c(c1)C3CC(C2)C[NH+](C3)CCCC4CN5C(=O)CCCC5C6C4[NH2+]CCC6

Canonical_SMILES O=C1CCC[C@@H]2N1C[C@@H](CCC[N@@H+]1C[C@H]3C[C@H](C1)c1n(C3)c(=O)ccc1)[C@H]1[C@H]2CCC[NH2+]1

InChI 1/C26H38N4O2/c31-24-9-1-7-22-20-13-18(15-29(22)24)14-28(16-20)12-4-5-19-17-30-23(8-2-10-25(30)32)21-6-3-11-27-26(19)21/h1,7,9,18-21,23,26-27H,2-6,8,10-17H2/p+2/fC26H40N4O2/h27-28H/q+2

InChI_3D 1S/C26H38N4O2/c31-24-9-1-7-22-20-13-18(15-29(22)24)14-28(16-20)12-4-5-19-17-30-23(8-2-10-25(30)32)21-6-3-11-27-26(19)21/h1,7,9,18-21,23,26-27H,2-6,8,10-17H2/p+2/t18-,19-,20-,21+,23+,26+/m1/s1

AuxInfo 1/1/N:1,8,9,25,24,10,3,11,2,7,13,26,12,16,15,14,17,20,21,18,19,4,22,5,6,23,27,30,28,29,31,32/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s7;;s9;s8;;s9;;;;;s4s12s14;s10;s12s15s16;s17;s11s19;s19s21;s21;s24;s25;s13s23;s4s5s15;s6s17s22;s14s16s26;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:2.6076,11.5589,0;3.6354,11.558,0;2.0903,10.6685,0;2.6063,9.7831,0;4.1457,10.6669,0;.5098,.866,0;;.4981,-.8737,0;4.5328,-.9029,0;3.5212,-.8973,0;1.5058,-.8814,0;2.6089,8.0286,0;5.0414,-.0275,0;1.5885,8.0375,0;4.1424,8.9025,0;3.1134,7.1512,0;2.0203,1.7335,0;2.0995,8.897,0;3.0202,-.024,0;3.6294,8.0199,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;2.7303,3.4569,0;2.5597,4.4423,0;2.3891,5.4276,0;4.5383,.8534,0;3.6339,9.7822,0;1.5098,.8605,0;2.0906,7.152,0;5.1457,10.6647,0;.0159,1.7355,0;2.3584,11.9923,0;3.8863,11.9905,0;1.5903,10.6681,0;-.3851,-.3189,0;-.3806,.3242,0;.5815,-1.3667,0;.0272,-1.0418,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;1.9751,-1.0538,0;1.4164,-1.3733,0;2.6941,7.5359,0;2.1393,7.8568,0;5.4257,.2923,0;5.4233,-.3502,0;1.2024,7.7198,0;1.209,8.3632,0;4.5256,9.2236,0;4.5248,8.5804,0;3.5818,6.9762,0;3.0243,6.6592,0;1.5511,1.9064,0;2.1083,2.2257,0;1.6676,9.1489,0;2.7731,.4107,0;4.0605,7.7666,0;3.4995,1.9011,0;1.5078,-.0117,0;3.7786,.4182,0;2.2376,3.3717,0;3.2229,3.5422,0;2.067,4.357,0;3.0524,4.5276,0;1.8964,5.3423,0;2.8818,5.5129,0;4.4516,1.3458,0;5.0086,1.0233,0;1.6198,6.9835,0;

Duplicates CHEMBL5189554_p7;CHEMBL5194990_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p7.sdf

Formula	C₂₆H₄₀N₄O₂
MW	440.63
InChIKey	YVWZCXKSHBXOLC-UUILWZBSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	3.0597
PSA	63.36
MR	140.157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	330.66352
PM7_Total_Energy_ev	-5052.11025
PM7_Electronic_Energy_ev	-49181.76384
PM7_Dipole_Debye	22.54277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.094
PM7_LUMO_Energy_ev	-6.16
PM7_COSMO_Area_square_ang	461.61
PM7_COSMO_Volue_cubic_ang	554.89
PM7_Electron_Affinity_ev	6.16
PM7_Ionization_Energy_ev	13.094
PM7_Energy_Gap_ev	6.934
PM7_Global_Hardness_ev	3.467
PM7_Global_Softness_ev	0.2884338044418806
PM7_Chemical_Potential_ev	-9.627
PM7_Electronigativity_ev	9.627
PM7_Back_Donation_Energy_ev	-0.86675
PM7_Electrophilicity_ev	13.365896884914912
OPENEYE_Name	(4~{a}~{S},5~{R},11~{a}~{S},11~{b}~{R})-5-[3-[(9~{S},11~{R})-6-oxo-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]propyl]-1,2,3,4,4~{a},5,6,9,10,11,11~{a},11~{b}-dodecahydropyrido[2,1-f][1,6]naphthyridin-4-ium-8-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)C[NH+](C3)CCCC4CN5C(=O)CCCC5C6C4[NH2+]CCC6
Canonical_SMILES	O=C1CCC[C@@H]2N1C[C@@H](CCC[N@@H+]1C[C@H]3C[C@H](C1)c1n(C3)c(=O)ccc1)[C@H]1[C@H]2CCC[NH2+]1
InChI	1/C26H38N4O2/c31-24-9-1-7-22-20-13-18(15-29(22)24)14-28(16-20)12-4-5-19-17-30-23(8-2-10-25(30)32)21-6-3-11-27-26(19)21/h1,7,9,18-21,23,26-27H,2-6,8,10-17H2/p+2/fC26H40N4O2/h27-28H/q+2
InChI_3D	1S/C26H38N4O2/c31-24-9-1-7-22-20-13-18(15-29(22)24)14-28(16-20)12-4-5-19-17-30-23(8-2-10-25(30)32)21-6-3-11-27-26(19)21/h1,7,9,18-21,23,26-27H,2-6,8,10-17H2/p+2/t18-,19-,20-,21+,23+,26+/m1/s1
AuxInfo	1/1/N:1,8,9,25,24,10,3,11,2,7,13,26,12,16,15,14,17,20,21,18,19,4,22,5,6,23,27,30,28,29,31,32/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s7;;s9;s8;;s9;;;;;s4s12s14;s10;s12s15s16;s17;s11s19;s19s21;s21;s24;s25;s13s23;s4s5s15;s6s17s22;s14s16s26;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;/rC:2.6076,11.5589,0;3.6354,11.558,0;2.0903,10.6685,0;2.6063,9.7831,0;4.1457,10.6669,0;.5098,.866,0;;.4981,-.8737,0;4.5328,-.9029,0;3.5212,-.8973,0;1.5058,-.8814,0;2.6089,8.0286,0;5.0414,-.0275,0;1.5885,8.0375,0;4.1424,8.9025,0;3.1134,7.1512,0;2.0203,1.7335,0;2.0995,8.897,0;3.0202,-.024,0;3.6294,8.0199,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;2.7303,3.4569,0;2.5597,4.4423,0;2.3891,5.4276,0;4.5383,.8534,0;3.6339,9.7822,0;1.5098,.8605,0;2.0906,7.152,0;5.1457,10.6647,0;.0159,1.7355,0;2.3584,11.9923,0;3.8863,11.9905,0;1.5903,10.6681,0;-.3851,-.3189,0;-.3806,.3242,0;.5815,-1.3667,0;.0272,-1.0418,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;1.9751,-1.0538,0;1.4164,-1.3733,0;2.6941,7.5359,0;2.1393,7.8568,0;5.4257,.2923,0;5.4233,-.3502,0;1.2024,7.7198,0;1.209,8.3632,0;4.5256,9.2236,0;4.5248,8.5804,0;3.5818,6.9762,0;3.0243,6.6592,0;1.5511,1.9064,0;2.1083,2.2257,0;1.6676,9.1489,0;2.7731,.4107,0;4.0605,7.7666,0;3.4995,1.9011,0;1.5078,-.0117,0;3.7786,.4182,0;2.2376,3.3717,0;3.2229,3.5422,0;2.067,4.357,0;3.0524,4.5276,0;1.8964,5.3423,0;2.8818,5.5129,0;4.4516,1.3458,0;5.0086,1.0233,0;1.6198,6.9835,0;
Duplicates	CHEMBL5189554_p7;CHEMBL5194990_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p7.sdf