CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106715_s0_p7 (7112)

Formula C₂₅H₃₄NO₂

MW 380.55

InChIKey XXUCTEDVYOPNNY-IMHMDNBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 2.5878

PSA 41.74

MR 114.892

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.28827

PM7_Total_Energy_ev -4299.42041

PM7_Electronic_Energy_ev -42716.67924

PM7_Dipole_Debye 12.1104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.114

PM7_LUMO_Energy_ev -3.457

PM7_COSMO_Area_square_ang 377

PM7_COSMO_Volue_cubic_ang 501.27

PM7_Electron_Affinity_ev 3.457

PM7_Ionization_Energy_ev 12.114

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -7.7855

PM7_Electronigativity_ev 7.7855

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 7.001733885872704

OPENEYE_Name [(7~{S})-7-(1-adamantyl)-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-dimethyl-ammonium

SMILES C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C23CC4CC(C2)CC(C4)C3)O

Canonical_SMILES O=C([C@]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)(c1ccccc1)O)CCC#CC[NH+](C)C

InChI 1/C25H33NO2/c1-26(2)12-8-4-7-11-23(27)25(28,22-9-5-3-6-10-22)24-16-19-13-20(17-24)15-21(14-19)18-24/h3,5-6,9-10,19-21,28H,7,11-18H2,1-2H3/p+1/fC25H34NO2/h26H/q+1

InChI_3D 1S/C25H33NO2/c1-26(2)12-8-4-7-11-23(27)25(28,22-9-5-3-6-10-22)24-16-19-13-20(17-24)15-21(14-19)18-24/h3,5-6,9-10,19-21,28H,7,11-18H2,1-2H3/p+1/t19-,20+,21-,24-,25-/m0/s1

AuxInfo 1/1/N:20,21,3,1,4,5,22,2,6,7,24,23,10,11,12,13,14,15,16,17,18,8,9,19,25,26,27,28/E:(1,2)(5,6)(9,10)(13,14,15)(16,17,18)(19,20,21)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;;;;s10s11s13;s10s12s14;s11s12s15;s13s14s15;;;s1;s2;s9s22;s8s9s19;s20s21s23;d9;s25;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s26;/rC:4.4068,6.5744,0;4.9292,7.4271,0;1.9379,7.8013,0;2.7922,7.2814,0;1.0577,7.3266,0;2.766,6.2766,0;1.0316,6.3217,0;1.8856,5.7916,0;2.8398,4.0162,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;6.8266,8.6102,0;6.4962,9.9853,0;3.8845,5.7217,0;5.4515,8.2799,0;3.3621,4.8689,0;1.8401,4.0422,0;5.9739,9.1326,0;3.3171,3.1375,0;.8404,4.0682,0;1.9509,8.3012,0;3.2312,7.5207,0;.6318,7.5884,0;3.1932,6.0167,0;.5915,6.0843,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;6.5654,8.1839,0;7.0878,9.0366,0;7.253,8.3491,0;6.9226,9.7241,0;6.0699,10.2465,0;6.7574,10.4117,0;3.4581,5.9828,0;4.3108,5.4605,0;5.8779,8.0187,0;5.0252,8.541,0;3.7885,4.6078,0;2.9358,5.1301,0;.6018,4.5076,0;5.5475,9.3938,0;

Duplicates CHEMBL106715_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p7.sdf

Formula	C₂₅H₃₄NO₂
MW	380.55
InChIKey	XXUCTEDVYOPNNY-IMHMDNBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	2.5878
PSA	41.74
MR	114.892
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.28827
PM7_Total_Energy_ev	-4299.42041
PM7_Electronic_Energy_ev	-42716.67924
PM7_Dipole_Debye	12.1104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.114
PM7_LUMO_Energy_ev	-3.457
PM7_COSMO_Area_square_ang	377
PM7_COSMO_Volue_cubic_ang	501.27
PM7_Electron_Affinity_ev	3.457
PM7_Ionization_Energy_ev	12.114
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-7.7855
PM7_Electronigativity_ev	7.7855
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	7.001733885872704
OPENEYE_Name	[(7~{S})-7-(1-adamantyl)-7-hydroxy-6-oxo-7-phenyl-hept-2-ynyl]-dimethyl-ammonium
SMILES	C(#CC[NH+](C)C)CCC(=O)C(c1ccccc1)(C23CC4CC(C2)CC(C4)C3)O
Canonical_SMILES	O=C([C@]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)(c1ccccc1)O)CCC#CC[NH+](C)C
InChI	1/C25H33NO2/c1-26(2)12-8-4-7-11-23(27)25(28,22-9-5-3-6-10-22)24-16-19-13-20(17-24)15-21(14-19)18-24/h3,5-6,9-10,19-21,28H,7,11-18H2,1-2H3/p+1/fC25H34NO2/h26H/q+1
InChI_3D	1S/C25H33NO2/c1-26(2)12-8-4-7-11-23(27)25(28,22-9-5-3-6-10-22)24-16-19-13-20(17-24)15-21(14-19)18-24/h3,5-6,9-10,19-21,28H,7,11-18H2,1-2H3/p+1/t19-,20+,21-,24-,25-/m0/s1
AuxInfo	1/1/N:20,21,3,1,4,5,22,2,6,7,24,23,10,11,12,13,14,15,16,17,18,8,9,19,25,26,27,28/E:(1,2)(5,6)(9,10)(13,14,15)(16,17,18)(19,20,21)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;;;;;;;s10s11s13;s10s12s14;s11s12s15;s13s14s15;;;s1;s2;s9s22;s8s9s19;s20s21s23;d9;s25;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;s26;/rC:4.4068,6.5744,0;4.9292,7.4271,0;1.9379,7.8013,0;2.7922,7.2814,0;1.0577,7.3266,0;2.766,6.2766,0;1.0316,6.3217,0;1.8856,5.7916,0;2.8398,4.0162,0;;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;6.8266,8.6102,0;6.4962,9.9853,0;3.8845,5.7217,0;5.4515,8.2799,0;3.3621,4.8689,0;1.8401,4.0422,0;5.9739,9.1326,0;3.3171,3.1375,0;.8404,4.0682,0;1.9509,8.3012,0;3.2312,7.5207,0;.6318,7.5884,0;3.1932,6.0167,0;.5915,6.0843,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;6.5654,8.1839,0;7.0878,9.0366,0;7.253,8.3491,0;6.9226,9.7241,0;6.0699,10.2465,0;6.7574,10.4117,0;3.4581,5.9828,0;4.3108,5.4605,0;5.8779,8.0187,0;5.0252,8.541,0;3.7885,4.6078,0;2.9358,5.1301,0;.6018,4.5076,0;5.5475,9.3938,0;
Duplicates	CHEMBL106715_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106715_s0_p7.sdf