CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192470_s0_p7_t0 (2534858)

Formula C₂₆H₄₁N₅O₂

MW 455.64

InChIKey IGZWBLJISHOZST-LYSUBLKZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

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 1.56

logP 2.0205

PSA 70.32

MR 141.875

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 302.36594

PM7_Total_Energy_ev -5253.08013

PM7_Electronic_Energy_ev -54737.81135

PM7_Dipole_Debye 21.85554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.078

PM7_LUMO_Energy_ev -5.697

PM7_COSMO_Area_square_ang 473.72

PM7_COSMO_Volue_cubic_ang 596.87

PM7_Electron_Affinity_ev 5.697

PM7_Ionization_Energy_ev 12.078

PM7_Energy_Gap_ev 6.381

PM7_Global_Hardness_ev 3.1905

PM7_Global_Softness_ev 0.3134304967873374

PM7_Chemical_Potential_ev -8.8875

PM7_Electronigativity_ev 8.8875

PM7_Back_Donation_Energy_ev -0.797625

PM7_Electrophilicity_ev 12.378570169252468

OPENEYE_Name 3-[[(6~{a}~{R},7~{S},9~{R},10~{a}~{R},10~{b}~{S},11~{S})-7-allyl-4,6,6~{a},7,8,9,10,10~{a},10~{b},11-decahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-(ethylcarbamoyl)amino]propyl-dimethyl-ammonium

SMILES C1=CC2C3C(=CNC3=C1)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]1CC1=CNC3=CC=C[C@@H]2[C@@H]13)C(=O)N(C(=O)NCC)CCC[NH+](C)C

InChI 1/C26H39N5O2/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/h5,7,9-10,16,19-21,23-24,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/fC26H41N5O2/h27,29-30H/q+2

InChI_3D 1S/C26H39N5O2/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/h5,7,9-10,16,19-21,23-24,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,20+,21-,23-,24-/m1/s1

AuxInfo 1/1/N:7,19,20,21,8,24,1,23,3,2,22,26,25,12,11,4,13,5,16,14,17,6,18,15,9,10,29,27,31,28,30,32,33/E:(3,4)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;d2;;d7;;;s5;;;s3;s5s6s14;s9s12s13;s12s14;s11s17;;;;s8;;s19;s23;s23;s4s6;s13s18s22;s10s24;s9s10s25;s20s21s26;d9;d10;s1;s2;s3;s4;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;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;4.4538,2.5485,0;2.6713,2.5714,0;5.3194,.0131,0;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;;2.6635,1.5469,0;3.5469,1.022,0;0,1.0273,0;1.7733,1.0273,0;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;4.8902,2.7925,0;2.2411,2.8262,0;5.6756,-.3378,0;-2.0358,-1.9737,0;-2.1855,-2.8267,0;-.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;3.099,1.7925,0;3.9793,.7709,0;-.1729,1.4965,0;2.2071,.7786,0;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;.146,-2.1709,0;-.6205,-1.5287,0;-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 CHEMBL5192470_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p7_t0.sdf

Formula	C₂₆H₄₁N₅O₂
MW	455.64
InChIKey	IGZWBLJISHOZST-LYSUBLKZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
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	1.56
logP	2.0205
PSA	70.32
MR	141.875
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	302.36594
PM7_Total_Energy_ev	-5253.08013
PM7_Electronic_Energy_ev	-54737.81135
PM7_Dipole_Debye	21.85554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.078
PM7_LUMO_Energy_ev	-5.697
PM7_COSMO_Area_square_ang	473.72
PM7_COSMO_Volue_cubic_ang	596.87
PM7_Electron_Affinity_ev	5.697
PM7_Ionization_Energy_ev	12.078
PM7_Energy_Gap_ev	6.381
PM7_Global_Hardness_ev	3.1905
PM7_Global_Softness_ev	0.3134304967873374
PM7_Chemical_Potential_ev	-8.8875
PM7_Electronigativity_ev	8.8875
PM7_Back_Donation_Energy_ev	-0.797625
PM7_Electrophilicity_ev	12.378570169252468
OPENEYE_Name	3-[[(6~{a}~{R},7~{S},9~{R},10~{a}~{R},10~{b}~{S},11~{S})-7-allyl-4,6,6~{a},7,8,9,10,10~{a},10~{b},11-decahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-(ethylcarbamoyl)amino]propyl-dimethyl-ammonium
SMILES	C1=CC2C3C(=CNC3=C1)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]1CC1=CNC3=CC=C[C@@H]2[C@@H]13)C(=O)N(C(=O)NCC)CCC[NH+](C)C
InChI	1/C26H39N5O2/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/h5,7,9-10,16,19-21,23-24,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/fC26H41N5O2/h27,29-30H/q+2
InChI_3D	1S/C26H39N5O2/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/h5,7,9-10,16,19-21,23-24,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,20+,21-,23-,24-/m1/s1
AuxInfo	1/1/N:7,19,20,21,8,24,1,23,3,2,22,26,25,12,11,4,13,5,16,14,17,6,18,15,9,10,29,27,31,28,30,32,33/E:(3,4)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d4;d2;;d7;;;s5;;;s3;s5s6s14;s9s12s13;s12s14;s11s17;;;;s8;;s19;s23;s23;s4s6;s13s18s22;s10s24;s9s10s25;s20s21s26;d9;d10;s1;s2;s3;s4;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;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;4.4538,2.5485,0;2.6713,2.5714,0;5.3194,.0131,0;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;;2.6635,1.5469,0;3.5469,1.022,0;0,1.0273,0;1.7733,1.0273,0;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;4.8902,2.7925,0;2.2411,2.8262,0;5.6756,-.3378,0;-2.0358,-1.9737,0;-2.1855,-2.8267,0;-.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;3.099,1.7925,0;3.9793,.7709,0;-.1729,1.4965,0;2.2071,.7786,0;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;.146,-2.1709,0;-.6205,-1.5287,0;-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	CHEMBL5192470_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p7_t0.sdf