CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192470_s0_p0_t1 (2534857)

Formula C₂₆H₄₁N₅O₂

MW 455.64

InChIKey SDRUKPYOTOSRFZ-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 4

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 2.58

logP 2.1997

PSA 74.08

MR 138.94

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 283.82039

PM7_Total_Energy_ev -5253.90498

PM7_Electronic_Energy_ev -54426.86382

PM7_Dipole_Debye 21.14546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.353

PM7_LUMO_Energy_ev -5.703

PM7_COSMO_Area_square_ang 472.33

PM7_COSMO_Volue_cubic_ang 593.23

PM7_Electron_Affinity_ev 5.703

PM7_Ionization_Energy_ev 12.353

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -9.028

PM7_Electronigativity_ev 9.028

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 12.256358496240601

OPENEYE_Name 3-[[(6~{a}~{R},7~{S},9~{R},10~{a}~{R},10~{b}~{S})-7-allyl-1,4,6,6~{a},7,8,9,10,10~{a},10~{b}-decahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-(ethylcarbamoyl)amino]propyl-dimethyl-ammonium

SMILES c1c2c3c([nH]1)C=CCC3C4CC(C[NH+](C4C2)CC=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]c3c1[C@H]2CC=C3)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/h5,7,10,16,19-21,23,28H,1,6,8-9,11-15,17H2,2-4H3,(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/h5,7,10,16,19-21,23,28H,1,6,8-9,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,20+,21-,23-/m1/s1

AuxInfo 1/1/N:7,19,20,21,8,24,6,23,12,5,22,26,25,13,11,1,14,2,16,15,17,4,18,3,9,10,28,27,31,30,29,32,33/E:(3,4)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;d5;;d7;;;s2;s6;;;s3s12;s9s13s14;s13s15;s11s17;;;;s8;;s19;s23;s23;s1s4;s10s24;s9s10s25;s14s18s22;s20s21s26;d9;d10;s1;s5;s6;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;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;s28;s30;s31;/rC:5.3194,.0131,0;3.5546,-.0001,0;3.5469,1.022,0;4.4381,1.5218,0;4.4538,2.5485,0;3.5704,3.0733,0;-1.8644,-2.4435,0;-.8795,-2.6164,0;-1.7228,.72,0;-2.0269,2.4252,0;2.66,-.5097,0;2.6713,2.5714,0;.8866,1.5462,0;;2.6635,1.5469,0;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;-2.6712,3.1899,0;-2.3671,1.4848,0;.8866,-.5084,0;-6.305,.7824,0;-2.063,-.2204,0;-1.0425,2.6007,0;5.6756,-.3378,0;4.8902,2.7925,0;3.5771,3.5733,0;-2.0358,-1.9737,0;-2.1855,-2.8267,0;-.7081,-3.0861,0;2.9801,-.8938,0;2.3382,-.8924,0;2.1781,2.4895,0;2.506,3.0433,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;3.099,1.7925,0;-.1729,1.4965,0;1.3397,.7783,0;2.2073,.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_p0_t1;CHEMBL5192470_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p0_t1.sdf

Formula	C₂₆H₄₁N₅O₂
MW	455.64
InChIKey	SDRUKPYOTOSRFZ-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	4
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	2.58
logP	2.1997
PSA	74.08
MR	138.94
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	283.82039
PM7_Total_Energy_ev	-5253.90498
PM7_Electronic_Energy_ev	-54426.86382
PM7_Dipole_Debye	21.14546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.353
PM7_LUMO_Energy_ev	-5.703
PM7_COSMO_Area_square_ang	472.33
PM7_COSMO_Volue_cubic_ang	593.23
PM7_Electron_Affinity_ev	5.703
PM7_Ionization_Energy_ev	12.353
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-9.028
PM7_Electronigativity_ev	9.028
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	12.256358496240601
OPENEYE_Name	3-[[(6~{a}~{R},7~{S},9~{R},10~{a}~{R},10~{b}~{S})-7-allyl-1,4,6,6~{a},7,8,9,10,10~{a},10~{b}-decahydroindolo[4,3-fg]quinolin-7-ium-9-carbonyl]-(ethylcarbamoyl)amino]propyl-dimethyl-ammonium
SMILES	c1c2c3c([nH]1)C=CCC3C4CC(C[NH+](C4C2)CC=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]c3c1[C@H]2CC=C3)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/h5,7,10,16,19-21,23,28H,1,6,8-9,11-15,17H2,2-4H3,(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/h5,7,10,16,19-21,23,28H,1,6,8-9,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,20+,21-,23-/m1/s1
AuxInfo	1/1/N:7,19,20,21,8,24,6,23,12,5,22,26,25,13,11,1,14,2,16,15,17,4,18,3,9,10,28,27,31,30,29,32,33/E:(3,4)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;d5;;d7;;;s2;s6;;;s3s12;s9s13s14;s13s15;s11s17;;;;s8;;s19;s23;s23;s1s4;s10s24;s9s10s25;s14s18s22;s20s21s26;d9;d10;s1;s5;s6;s7;s7;s8;s11;s11;s12;s12;s13;s13;s14;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;s28;s30;s31;/rC:5.3194,.0131,0;3.5546,-.0001,0;3.5469,1.022,0;4.4381,1.5218,0;4.4538,2.5485,0;3.5704,3.0733,0;-1.8644,-2.4435,0;-.8795,-2.6164,0;-1.7228,.72,0;-2.0269,2.4252,0;2.66,-.5097,0;2.6713,2.5714,0;.8866,1.5462,0;;2.6635,1.5469,0;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;-2.6712,3.1899,0;-2.3671,1.4848,0;.8866,-.5084,0;-6.305,.7824,0;-2.063,-.2204,0;-1.0425,2.6007,0;5.6756,-.3378,0;4.8902,2.7925,0;3.5771,3.5733,0;-2.0358,-1.9737,0;-2.1855,-2.8267,0;-.7081,-3.0861,0;2.9801,-.8938,0;2.3382,-.8924,0;2.1781,2.4895,0;2.506,3.0433,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;3.099,1.7925,0;-.1729,1.4965,0;1.3397,.7783,0;2.2073,.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_p0_t1;CHEMBL5192470_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192470_s0_p0_t1.sdf