CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188681_m1_p7 (2530669)

Formula C₂₆H₄₅N₃O₂

MW 431.66

InChIKey UADGDENFUIPELA-VKHDRRCONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 2.6654

PSA 93.58

MR 131.344

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.08297

PM7_Total_Energy_ev -4937.60135

PM7_Electronic_Energy_ev -52596.30469

PM7_Dipole_Debye 30.35209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.344

PM7_LUMO_Energy_ev -5.832

PM7_COSMO_Area_square_ang 438.39

PM7_COSMO_Volue_cubic_ang 581.15

PM7_Electron_Affinity_ev 5.832

PM7_Ionization_Energy_ev 12.344

PM7_Energy_Gap_ev 6.512

PM7_Global_Hardness_ev 3.256

PM7_Global_Softness_ev 0.3071253071253071

PM7_Chemical_Potential_ev -9.088

PM7_Electronigativity_ev 9.088

PM7_Back_Donation_Energy_ev -0.814

PM7_Electrophilicity_ev 12.68300737100737

OPENEYE_Name 3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propyl-(6-azaniumylhexyl)ammonium

SMILES c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCC[NH2+]CCCCCC[NH3+])C)C)O

Canonical_SMILES [NH3+]CCCCCC[NH2+]CCCNC(=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)/p+2/fC26H45N3O2/h27-29H/q+2

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)/p+2/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s29;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;5.4788,1.1931,0;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;4.3648,1.8382,0;13.179,4.8954,0;12.2385,4.5557,0;14.1196,5.2351,0;11.298,4.2159,0;7.5359,2.857,0;15.0601,5.5749,0;10.3575,3.8762,0;6.5954,2.5173,0;8.4764,3.1967,0;16.0006,5.9146,0;5.6549,2.1775,0;9.4169,3.5365,0;6.2433,.5485,0;-.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;4.8572,1.925,0;3.8724,1.7515,0;4.2781,2.3307,0;13.0092,5.3657,0;13.3489,4.4251,0;12.4084,4.0854,0;12.0686,5.0259,0;13.9497,5.7054,0;14.2894,4.7649,0;11.4679,3.7457,0;11.1281,4.6862,0;7.366,3.3272,0;7.7058,2.3867,0;14.8902,6.0451,0;15.2299,5.1046,0;10.5273,3.4059,0;10.1876,4.3465,0;6.7653,2.047,0;6.4255,2.9875,0;8.3066,3.667,0;8.6463,2.7265,0;15.8307,6.3849,0;16.1705,5.4443,0;5.2726,2.4998,0;9.5868,3.0662,0;.2396,-2.1711,0;16.4709,6.0845,0;9.2471,4.0067,0;

Duplicates CHEMBL5188681_m1_p7;CHEMBL5221964_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p7.sdf

Formula	C₂₆H₄₅N₃O₂
MW	431.66
InChIKey	UADGDENFUIPELA-VKHDRRCONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	2.6654
PSA	93.58
MR	131.344
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.08297
PM7_Total_Energy_ev	-4937.60135
PM7_Electronic_Energy_ev	-52596.30469
PM7_Dipole_Debye	30.35209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.344
PM7_LUMO_Energy_ev	-5.832
PM7_COSMO_Area_square_ang	438.39
PM7_COSMO_Volue_cubic_ang	581.15
PM7_Electron_Affinity_ev	5.832
PM7_Ionization_Energy_ev	12.344
PM7_Energy_Gap_ev	6.512
PM7_Global_Hardness_ev	3.256
PM7_Global_Softness_ev	0.3071253071253071
PM7_Chemical_Potential_ev	-9.088
PM7_Electronigativity_ev	9.088
PM7_Back_Donation_Energy_ev	-0.814
PM7_Electrophilicity_ev	12.68300737100737
OPENEYE_Name	3-[[(1~{S},4~{a}~{S},10~{a}~{R})-6-hydroxy-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carbonyl]amino]propyl-(6-azaniumylhexyl)ammonium
SMILES	c1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCC[NH2+]CCCCCC[NH3+])C)C)O
Canonical_SMILES	[NH3+]CCCCCC[NH2+]CCCNC(=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)/p+2/fC26H45N3O2/h27-29H/q+2
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)/p+2/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:76cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s29;/rC:.5098,.866,0;;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;.4981,-.8737,0;5.4788,1.1931,0;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;4.3648,1.8382,0;13.179,4.8954,0;12.2385,4.5557,0;14.1196,5.2351,0;11.298,4.2159,0;7.5359,2.857,0;15.0601,5.5749,0;10.3575,3.8762,0;6.5954,2.5173,0;8.4764,3.1967,0;16.0006,5.9146,0;5.6549,2.1775,0;9.4169,3.5365,0;6.2433,.5485,0;-.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;4.8572,1.925,0;3.8724,1.7515,0;4.2781,2.3307,0;13.0092,5.3657,0;13.3489,4.4251,0;12.4084,4.0854,0;12.0686,5.0259,0;13.9497,5.7054,0;14.2894,4.7649,0;11.4679,3.7457,0;11.1281,4.6862,0;7.366,3.3272,0;7.7058,2.3867,0;14.8902,6.0451,0;15.2299,5.1046,0;10.5273,3.4059,0;10.1876,4.3465,0;6.7653,2.047,0;6.4255,2.9875,0;8.3066,3.667,0;8.6463,2.7265,0;15.8307,6.3849,0;16.1705,5.4443,0;5.2726,2.4998,0;9.5868,3.0662,0;.2396,-2.1711,0;16.4709,6.0845,0;9.2471,4.0067,0;
Duplicates	CHEMBL5188681_m1_p7;CHEMBL5221964_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188681_m1_p7.sdf