CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188681_m1_p0 (2530668)

Formula C₂₆H₄₃N₃O₂

MW 429.64

InChIKey UADGDENFUIPELA-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 5.4996

PSA 87.38

MR 128.829

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.3795

PM7_Total_Energy_ev -4924.72624

PM7_Electronic_Energy_ev -51232.83507

PM7_Dipole_Debye 6.6022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev 0.319

PM7_COSMO_Area_square_ang 430.63

PM7_COSMO_Volue_cubic_ang 583.04

PM7_Electron_Affinity_ev -0.319

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 1.9368344842949432

OPENEYE_Name (1~{S},4~{a}~{S},10~{a}~{R})-~{N}-[3-(6-aminohexylamino)propyl]-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxamide

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCNCCCCCCN)C)C)O

Canonical_SMILES NCCCCCCNCCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)O)C

InChI 1/C26H43N3O2/c1-25-13-7-14-26(2,23(25)12-10-20-9-11-21(30)19-22(20)25)24(31)29-18-8-17-28-16-6-4-3-5-15-27/h9,11,19,23,28,30H,3-8,10,12-18,27H2,1-2H3,(H,29,31)/f/h29H

InChI_3D 1S/C26H43N3O2/c1-25-13-7-14-26(2,23(25)12-10-20-9-11-21(30)19-22(20)25)24(31)29-18-8-17-28-16-6-4-3-5-15-27/h9,11,19,23,28,30H,3-8,10,12-18,27H2,1-2H3,(H,29,31)/t23-,25-,26+/m1/s1

AuxInfo 1/1/N:16,17,18,19,20,21,10,22,1,8,2,9,11,12,23,24,26,25,3,4,6,5,13,7,14,15,27,29,28,31,30/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;;s10;s10;s9;s5s11s13;s7s12s13;s14;s15;;s18;s18;s19;;s20;s21;s22;s22;s23;s7s25;s24s26;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;13.1803,1.2127,0;12.4158,1.8573,0;13.9447,.568,0;11.6513,2.502,0;8.2413,3.1118,0;14.7092,-.0766,0;10.8868,3.1466,0;7.3008,2.7721,0;9.1818,3.4515,0;15.4737,-.7213,0;6.3603,2.4323,0;10.1223,3.7913,0;6.9487,.8033,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;13.5026,1.5949,0;12.8579,.8304,0;12.0935,1.4751,0;12.7381,2.2396,0;14.2671,.9503,0;13.6224,.1858,0;11.329,2.1197,0;11.9736,2.8842,0;8.0714,3.582,0;8.4112,2.6415,0;15.0315,.3056,0;14.3869,-.4589,0;10.5645,2.7644,0;11.2091,3.5288,0;7.4706,2.3018,0;7.1309,3.2423,0;9.012,3.9218,0;9.3517,2.9813,0;15.944,-.5514,0;15.3857,-1.2135,0;5.978,2.7546,0;10.2104,4.2834,0;.2396,-2.1711,0;

Duplicates CHEMBL5188681_m1_p0;CHEMBL5221964_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p0.sdf

Formula	C₂₆H₄₃N₃O₂
MW	429.64
InChIKey	UADGDENFUIPELA-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	5.4996
PSA	87.38
MR	128.829
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.3795
PM7_Total_Energy_ev	-4924.72624
PM7_Electronic_Energy_ev	-51232.83507
PM7_Dipole_Debye	6.6022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	0.319
PM7_COSMO_Area_square_ang	430.63
PM7_COSMO_Volue_cubic_ang	583.04
PM7_Electron_Affinity_ev	-0.319
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	1.9368344842949432
OPENEYE_Name	(1~{S},4~{a}~{S},10~{a}~{R})-~{N}-[3-(6-aminohexylamino)propyl]-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxamide
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCNCCCCCCN)C)C)O
Canonical_SMILES	NCCCCCCNCCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)O)C
InChI	1/C26H43N3O2/c1-25-13-7-14-26(2,23(25)12-10-20-9-11-21(30)19-22(20)25)24(31)29-18-8-17-28-16-6-4-3-5-15-27/h9,11,19,23,28,30H,3-8,10,12-18,27H2,1-2H3,(H,29,31)/f/h29H
InChI_3D	1S/C26H43N3O2/c1-25-13-7-14-26(2,23(25)12-10-20-9-11-21(30)19-22(20)25)24(31)29-18-8-17-28-16-6-4-3-5-15-27/h9,11,19,23,28,30H,3-8,10,12-18,27H2,1-2H3,(H,29,31)/t23-,25-,26+/m1/s1
AuxInfo	1/1/N:16,17,18,19,20,21,10,22,1,8,2,9,11,12,23,24,26,25,3,4,6,5,13,7,14,15,27,29,28,31,30/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s8;;s10;s10;s9;s5s11s13;s7s12s13;s14;s15;;s18;s18;s19;;s20;s21;s22;s22;s23;s7s25;s24s26;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s31;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;6.1842,1.4479,0;2.0203,1.7335,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;13.1803,1.2127,0;12.4158,1.8573,0;13.9447,.568,0;11.6513,2.502,0;8.2413,3.1118,0;14.7092,-.0766,0;10.8868,3.1466,0;7.3008,2.7721,0;9.1818,3.4515,0;15.4737,-.7213,0;6.3603,2.4323,0;10.1223,3.7913,0;6.9487,.8033,0;-.0076,-1.7364,0;.2628,1.3007,0;-.5,.0035,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;3.7787,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;13.5026,1.5949,0;12.8579,.8304,0;12.0935,1.4751,0;12.7381,2.2396,0;14.2671,.9503,0;13.6224,.1858,0;11.329,2.1197,0;11.9736,2.8842,0;8.0714,3.582,0;8.4112,2.6415,0;15.0315,.3056,0;14.3869,-.4589,0;10.5645,2.7644,0;11.2091,3.5288,0;7.4706,2.3018,0;7.1309,3.2423,0;9.012,3.9218,0;9.3517,2.9813,0;15.944,-.5514,0;15.3857,-1.2135,0;5.978,2.7546,0;10.2104,4.2834,0;.2396,-2.1711,0;
Duplicates	CHEMBL5188681_m1_p0;CHEMBL5221964_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p0.sdf