CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185034_p7 (2526791)

Formula C₂₆H₃₆NO₂

MW 394.58

InChIKey DJCUDTWLTCMWGQ-VKVKSBSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 4.59

PSA 35.07

MR 121.981

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.10767

PM7_Total_Energy_ev -4451.69858

PM7_Electronic_Energy_ev -42085.50334

PM7_Dipole_Debye 5.89573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.591

PM7_LUMO_Energy_ev -3.132

PM7_COSMO_Area_square_ang 434.28

PM7_COSMO_Volue_cubic_ang 525.34

PM7_Electron_Affinity_ev 3.132

PM7_Ionization_Energy_ev 11.591

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -7.3615

PM7_Electronigativity_ev 7.3615

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 6.406393456673365

OPENEYE_Name 3-phenylpropyl-[(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)methyl]ammonium

SMILES c1ccc(cc1)CCC[NH2+]Cc2cc3c(c4c2OC(CC4)(C)C)OC(CC3)(C)C

Canonical_SMILES CC1(C)CCc2c(O1)c(C[NH2+]CCCc1ccccc1)cc1c2OC(C)(C)CC1

InChI 1/C26H35NO2/c1-25(2)14-12-20-17-21(18-27-16-8-11-19-9-6-5-7-10-19)24-22(23(20)28-25)13-15-26(3,4)29-24/h5-7,9-10,17,27H,8,11-16,18H2,1-4H3/p+1/fC26H36NO2/h27H/q+1

InChI_3D 1S/C26H35NO2/c1-25(2)14-12-20-17-21(18-27-16-8-11-19-9-6-5-7-10-19)24-22(23(20)28-25)13-15-26(3,4)29-24/h5-7,9-10,17,27H,8,11-16,18H2,1-4H3/p+1

AuxInfo 1/1/N:19,20,21,22,1,2,3,25,4,5,23,13,14,15,16,26,6,24,9,7,10,8,11,12,17,18,27,28,29/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s7;s8;s13;s14;s15;s16;s17;s17;s18;s18;s9;s10;s23;s25;s24s26;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:7.0632,8.6529,0;7.5621,7.7862,0;6.0632,8.66,0;7.0558,6.9178,0;5.5569,7.7916,0;2.0203,1.7335,0;1.5098,.8605,0;3.0202,-.024,0;6.0507,6.9161,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;.5098,.866,0;3.5212,-.8973,0;;4.5328,-.9029,0;.4981,-.8737,0;5.0414,-.0275,0;.7901,-2.5992,0;-1.15,-1.4621,0;6.3865,1.092,0;6.3782,-1.1569,0;5.547,6.0522,0;3.5324,2.5965,0;5.0434,5.1882,0;4.5397,4.3243,0;4.0361,3.4604,0;1.5058,-.8814,0;4.5383,.8534,0;7.315,9.0848,0;8.0621,7.7848,0;5.8157,9.0944,0;7.3053,6.4844,0;5.0569,7.7952,0;1.7717,2.1673,0;.0412,1.0405,0;.5998,1.3578,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-.3851,-.3189,0;-.3806,.3242,0;5.002,-1.0756,0;4.4437,-1.3949,0;1.2831,-2.5158,0;.2971,-2.6826,0;.8735,-3.0922,0;-.9819,-1.933,0;-1.3181,-.9912,0;-1.6209,-1.6302,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;5.979,5.8003,0;5.1151,6.304,0;3.1005,2.8483,0;3.9644,2.3447,0;5.4753,4.9364,0;4.6114,5.4401,0;4.9717,4.0725,0;4.1078,4.5762,0;3.6041,3.7122,0;4.468,3.2086,0;

Duplicates CHEMBL5185034_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185034_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185034_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185034_p7.sdf

Formula	C₂₆H₃₆NO₂
MW	394.58
InChIKey	DJCUDTWLTCMWGQ-VKVKSBSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	4.59
PSA	35.07
MR	121.981
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.10767
PM7_Total_Energy_ev	-4451.69858
PM7_Electronic_Energy_ev	-42085.50334
PM7_Dipole_Debye	5.89573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.591
PM7_LUMO_Energy_ev	-3.132
PM7_COSMO_Area_square_ang	434.28
PM7_COSMO_Volue_cubic_ang	525.34
PM7_Electron_Affinity_ev	3.132
PM7_Ionization_Energy_ev	11.591
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-7.3615
PM7_Electronigativity_ev	7.3615
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	6.406393456673365
OPENEYE_Name	3-phenylpropyl-[(2,2,8,8-tetramethyl-3,4,9,10-tetrahydropyrano[2,3-f]chromen-6-yl)methyl]ammonium
SMILES	c1ccc(cc1)CCC[NH2+]Cc2cc3c(c4c2OC(CC4)(C)C)OC(CC3)(C)C
Canonical_SMILES	CC1(C)CCc2c(O1)c(C[NH2+]CCCc1ccccc1)cc1c2OC(C)(C)CC1
InChI	1/C26H35NO2/c1-25(2)14-12-20-17-21(18-27-16-8-11-19-9-6-5-7-10-19)24-22(23(20)28-25)13-15-26(3,4)29-24/h5-7,9-10,17,27H,8,11-16,18H2,1-4H3/p+1/fC26H36NO2/h27H/q+1
InChI_3D	1S/C26H35NO2/c1-25(2)14-12-20-17-21(18-27-16-8-11-19-9-6-5-7-10-19)24-22(23(20)28-25)13-15-26(3,4)29-24/h5-7,9-10,17,27H,8,11-16,18H2,1-4H3/p+1
AuxInfo	1/1/N:19,20,21,22,1,2,3,25,4,5,23,13,14,15,16,26,6,24,9,7,10,8,11,12,17,18,27,28,29/E:(1,2)(3,4)(6,7)(9,10)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s7;s8;s13;s14;s15;s16;s17;s17;s18;s18;s9;s10;s23;s25;s24s26;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:7.0632,8.6529,0;7.5621,7.7862,0;6.0632,8.66,0;7.0558,6.9178,0;5.5569,7.7916,0;2.0203,1.7335,0;1.5098,.8605,0;3.0202,-.024,0;6.0507,6.9161,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;.5098,.866,0;3.5212,-.8973,0;;4.5328,-.9029,0;.4981,-.8737,0;5.0414,-.0275,0;.7901,-2.5992,0;-1.15,-1.4621,0;6.3865,1.092,0;6.3782,-1.1569,0;5.547,6.0522,0;3.5324,2.5965,0;5.0434,5.1882,0;4.5397,4.3243,0;4.0361,3.4604,0;1.5058,-.8814,0;4.5383,.8534,0;7.315,9.0848,0;8.0621,7.7848,0;5.8157,9.0944,0;7.3053,6.4844,0;5.0569,7.7952,0;1.7717,2.1673,0;.0412,1.0405,0;.5998,1.3578,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-.3851,-.3189,0;-.3806,.3242,0;5.002,-1.0756,0;4.4437,-1.3949,0;1.2831,-2.5158,0;.2971,-2.6826,0;.8735,-3.0922,0;-.9819,-1.933,0;-1.3181,-.9912,0;-1.6209,-1.6302,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;5.979,5.8003,0;5.1151,6.304,0;3.1005,2.8483,0;3.9644,2.3447,0;5.4753,4.9364,0;4.6114,5.4401,0;4.9717,4.0725,0;4.1078,4.5762,0;3.6041,3.7122,0;4.468,3.2086,0;
Duplicates	CHEMBL5185034_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185034_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185034_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185034_p7.sdf