CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3286_p7 (1155)

Formula C₂₆H₃₉N₅O₂

MW 453.63

InChIKey KORNTPPJEAJQIU-PMGFAWGJNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.3198

PSA 74.08

MR 138.855

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 280.10398

PM7_Total_Energy_ev -5227.43752

PM7_Electronic_Energy_ev -52835.23823

PM7_Dipole_Debye 18.96731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.492

PM7_LUMO_Energy_ev -5.775

PM7_COSMO_Area_square_ang 484.68

PM7_COSMO_Volue_cubic_ang 583.73

PM7_Electron_Affinity_ev 5.775

PM7_Ionization_Energy_ev 12.492

PM7_Energy_Gap_ev 6.717

PM7_Global_Hardness_ev 3.3585

PM7_Global_Softness_ev 0.2977519726068185

PM7_Chemical_Potential_ev -9.1335

PM7_Electronigativity_ev 9.1335

PM7_Back_Donation_Energy_ev -0.839625

PM7_Electrophilicity_ev 12.419357190710139

OPENEYE_Name 3-[[(6~{a}~{R},7~{R},9~{R},10~{a}~{R})-7-allyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-(ethylcarbamoyl)amino]propyl-dimethyl-ammonium

SMILES c1cc2c3c(c[nH]c3c1)CC4C2CC(C[NH+]4CC=C)C(=O)N(C(=O)NCC)CCC[NH+](C)C

Canonical_SMILES C=CC[N@@H+]1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N(C(=O)NCC)CCC[NH+](C)C

InChI 1/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/fC26H39N5O2/h27,29-30H/q+2

InChI_3D 1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,21-,23-/m1/s1

AuxInfo 1/1/N:9,19,20,21,10,24,1,23,2,3,22,26,25,14,13,4,15,7,17,6,16,8,18,5,11,12,29,27,31,28,30,32,33/E:(3,4)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;;;s7;;;s6s14;s11s14s15;s13s16;;;;s10;;s19;s23;s23;s4s8;s15s18s22;s12s24;s11s12s25;s20s21s26;d11;d12;s1;s2;s3;s4;s9;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s28;s31;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;-1.8644,-2.4435,0;-.8795,-2.6164,0;-1.7228,.72,0;-2.0269,2.4252,0;2.66,-.5097,0;.8866,1.5462,0;;1.7733,1.0273,0;0,1.0273,0;1.7746,0,0;-1.9909,5.0707,0;-6.1294,-.202,0;-7.2894,.6068,0;-.2373,-1.8498,0;-4.336,1.1336,0;-2.3311,4.1303,0;-3.3516,1.3092,0;-5.3205,.958,0;5.3118,1.0353,0;.8866,-.5084,0;-2.6712,3.1899,0;-2.3671,1.4848,0;-6.305,.7824,0;-2.063,-.2204,0;-1.0425,2.6007,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;-2.1855,-2.8267,0;-2.0358,-1.9737,0;-.7081,-3.0861,0;2.9801,-.8938,0;2.3382,-.8924,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-.1729,1.4965,0;1.3419,.2505,0;-1.5207,4.9006,0;-2.4611,5.2407,0;-1.8208,5.5408,0;-5.6371,-.1142,0;-6.6216,-.2898,0;-6.0416,-.6943,0;-7.2016,.1146,0;-7.3772,1.0991,0;-7.7817,.519,0;-.6205,-1.5287,0;.146,-2.1709,0;-4.2482,.6414,0;-4.4238,1.6258,0;-2.8013,4.3004,0;-1.8609,3.9602,0;-3.2638,.817,0;-3.4394,1.8014,0;-5.2327,.4658,0;-5.4083,1.4502,0;5.7419,1.2903,0;-3.1635,3.1021,0;1.2074,-.8919,0;-6.3928,1.2747,0;

Duplicates ChEBI3286_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3286_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3286_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3286_p7.sdf

Formula	C₂₆H₃₉N₅O₂
MW	453.63
InChIKey	KORNTPPJEAJQIU-PMGFAWGJNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.3198
PSA	74.08
MR	138.855
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	280.10398
PM7_Total_Energy_ev	-5227.43752
PM7_Electronic_Energy_ev	-52835.23823
PM7_Dipole_Debye	18.96731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.492
PM7_LUMO_Energy_ev	-5.775
PM7_COSMO_Area_square_ang	484.68
PM7_COSMO_Volue_cubic_ang	583.73
PM7_Electron_Affinity_ev	5.775
PM7_Ionization_Energy_ev	12.492
PM7_Energy_Gap_ev	6.717
PM7_Global_Hardness_ev	3.3585
PM7_Global_Softness_ev	0.2977519726068185
PM7_Chemical_Potential_ev	-9.1335
PM7_Electronigativity_ev	9.1335
PM7_Back_Donation_Energy_ev	-0.839625
PM7_Electrophilicity_ev	12.419357190710139
OPENEYE_Name	3-[[(6~{a}~{R},7~{R},9~{R},10~{a}~{R})-7-allyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-(ethylcarbamoyl)amino]propyl-dimethyl-ammonium
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2CC(C[NH+]4CC=C)C(=O)N(C(=O)NCC)CCC[NH+](C)C
Canonical_SMILES	C=CC[N@@H+]1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N(C(=O)NCC)CCC[NH+](C)C
InChI	1/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/fC26H39N5O2/h27,29-30H/q+2
InChI_3D	1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,21-,23-/m1/s1
AuxInfo	1/1/N:9,19,20,21,10,24,1,23,2,3,22,26,25,14,13,4,15,7,17,6,16,8,18,5,11,12,29,27,31,28,30,32,33/E:(3,4)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;;;s7;;;s6s14;s11s14s15;s13s16;;;;s10;;s19;s23;s23;s4s8;s15s18s22;s12s24;s11s12s25;s20s21s26;d11;d12;s1;s2;s3;s4;s9;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s28;s31;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;-1.8644,-2.4435,0;-.8795,-2.6164,0;-1.7228,.72,0;-2.0269,2.4252,0;2.66,-.5097,0;.8866,1.5462,0;;1.7733,1.0273,0;0,1.0273,0;1.7746,0,0;-1.9909,5.0707,0;-6.1294,-.202,0;-7.2894,.6068,0;-.2373,-1.8498,0;-4.336,1.1336,0;-2.3311,4.1303,0;-3.3516,1.3092,0;-5.3205,.958,0;5.3118,1.0353,0;.8866,-.5084,0;-2.6712,3.1899,0;-2.3671,1.4848,0;-6.305,.7824,0;-2.063,-.2204,0;-1.0425,2.6007,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;-2.1855,-2.8267,0;-2.0358,-1.9737,0;-.7081,-3.0861,0;2.9801,-.8938,0;2.3382,-.8924,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-.1729,1.4965,0;1.3419,.2505,0;-1.5207,4.9006,0;-2.4611,5.2407,0;-1.8208,5.5408,0;-5.6371,-.1142,0;-6.6216,-.2898,0;-6.0416,-.6943,0;-7.2016,.1146,0;-7.3772,1.0991,0;-7.7817,.519,0;-.6205,-1.5287,0;.146,-2.1709,0;-4.2482,.6414,0;-4.4238,1.6258,0;-2.8013,4.3004,0;-1.8609,3.9602,0;-3.2638,.817,0;-3.4394,1.8014,0;-5.2327,.4658,0;-5.4083,1.4502,0;5.7419,1.2903,0;-3.1635,3.1021,0;1.2074,-.8919,0;-6.3928,1.2747,0;
Duplicates	ChEBI3286_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3286_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3286_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3286_p7.sdf