CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101250_s0_p7 (1328)

Formula C₁₇H₂₄NO

MW 258.38

InChIKey QDNMERQLRWGGDY-BBACLPDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 2.8482

PSA 24.67

MR 82.2685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.16391

PM7_Total_Energy_ev -2887.65499

PM7_Electronic_Energy_ev -23376.06674

PM7_Dipole_Debye 7.5739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.963

PM7_LUMO_Energy_ev -3.276

PM7_COSMO_Area_square_ang 279.05

PM7_COSMO_Volue_cubic_ang 333.64

PM7_Electron_Affinity_ev 3.276

PM7_Ionization_Energy_ev 11.963

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -7.6195

PM7_Electronigativity_ev 7.6195

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 6.683179492344883

OPENEYE_Name (1~{R},3~{S},4~{R},5~{S},7~{S},8~{S})-5-methyl-3-(p-tolyl)-7-azoniatricyclo[5.3.0.0^{4,8}]decan-5-ol

SMILES c1cc(ccc1C2CC3CCC4C2C(C[NH+]34)(C)O)C

Canonical_SMILES Cc1ccc(cc1)[C@H]1C[C@H]2CC[C@H]3[C@@H]1[C@](C)(O)C[N@@H+]23

InChI 1/C17H23NO/c1-11-3-5-12(6-4-11)14-9-13-7-8-15-16(14)17(2,19)10-18(13)15/h3-6,13-16,19H,7-10H2,1-2H3/p+1/fC17H24NO/h18H/q+1

InChI_3D 1S/C17H23NO/c1-11-3-5-12(6-4-11)14-9-13-7-8-15-16(14)17(2,19)10-18(13)15/h3-6,13-16,19H,7-10H2,1-2H3/p+1/t13-,14-,15+,16-,17-/m1/s1

AuxInfo 1/1/N:16,17,3,4,1,2,7,8,9,10,6,5,13,11,14,12,15,18,19/E:(3,4)(5,6)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s5s9;s11;s7s9;s8s12;s10s12;s6;s15;s10s13s14;s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s19;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9749,-3.0245,0;-1.0646,-4.0204,0;.4339,-1.901,0;1.4324,-4.0534,0;0,-1,0;.3679,-5.2719,0;0,-2.8019,0;-.145,-4.4135,0;1.3428,-5.0494,0;0,3.0104,0;3.0926,-5.0232,0;.5129,-3.6604,0;1.4622,-6.0422,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4749,-3.0319,0;-1.0346,-2.528,0;-1.2119,-4.4982,0;-1.5551,-3.9238,0;.8248,-1.5892,0;.8248,-2.2127,0;1.5798,-3.5756,0;1.923,-4.15,0;.4875,-.8887,0;-.1301,-5.3167,0;-.3117,-2.411,0;-.2563,-3.926,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.0851,-4.5233,0;3.1001,-5.5232,0;3.5925,-5.0157,0;1.0621,-6.3421,0;.8419,-3.2839,0;

Duplicates CHEMBL101250_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101250_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101250_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101250_s0_p7.sdf

Formula	C₁₇H₂₄NO
MW	258.38
InChIKey	QDNMERQLRWGGDY-BBACLPDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	2.8482
PSA	24.67
MR	82.2685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.16391
PM7_Total_Energy_ev	-2887.65499
PM7_Electronic_Energy_ev	-23376.06674
PM7_Dipole_Debye	7.5739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.963
PM7_LUMO_Energy_ev	-3.276
PM7_COSMO_Area_square_ang	279.05
PM7_COSMO_Volue_cubic_ang	333.64
PM7_Electron_Affinity_ev	3.276
PM7_Ionization_Energy_ev	11.963
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-7.6195
PM7_Electronigativity_ev	7.6195
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	6.683179492344883
OPENEYE_Name	(1~{R},3~{S},4~{R},5~{S},7~{S},8~{S})-5-methyl-3-(p-tolyl)-7-azoniatricyclo[5.3.0.0^{4,8}]decan-5-ol
SMILES	c1cc(ccc1C2CC3CCC4C2C(C[NH+]34)(C)O)C
Canonical_SMILES	Cc1ccc(cc1)[C@H]1C[C@H]2CC[C@H]3[C@@H]1[C@](C)(O)C[N@@H+]23
InChI	1/C17H23NO/c1-11-3-5-12(6-4-11)14-9-13-7-8-15-16(14)17(2,19)10-18(13)15/h3-6,13-16,19H,7-10H2,1-2H3/p+1/fC17H24NO/h18H/q+1
InChI_3D	1S/C17H23NO/c1-11-3-5-12(6-4-11)14-9-13-7-8-15-16(14)17(2,19)10-18(13)15/h3-6,13-16,19H,7-10H2,1-2H3/p+1/t13-,14-,15+,16-,17-/m1/s1
AuxInfo	1/1/N:16,17,3,4,1,2,7,8,9,10,6,5,13,11,14,12,15,18,19/E:(3,4)(5,6)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s5s9;s11;s7s9;s8s12;s10s12;s6;s15;s10s13s14;s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s19;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.9749,-3.0245,0;-1.0646,-4.0204,0;.4339,-1.901,0;1.4324,-4.0534,0;0,-1,0;.3679,-5.2719,0;0,-2.8019,0;-.145,-4.4135,0;1.3428,-5.0494,0;0,3.0104,0;3.0926,-5.0232,0;.5129,-3.6604,0;1.4622,-6.0422,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4749,-3.0319,0;-1.0346,-2.528,0;-1.2119,-4.4982,0;-1.5551,-3.9238,0;.8248,-1.5892,0;.8248,-2.2127,0;1.5798,-3.5756,0;1.923,-4.15,0;.4875,-.8887,0;-.1301,-5.3167,0;-.3117,-2.411,0;-.2563,-3.926,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.0851,-4.5233,0;3.1001,-5.5232,0;3.5925,-5.0157,0;1.0621,-6.3421,0;.8419,-3.2839,0;
Duplicates	CHEMBL101250_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101250_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101250_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101250_s0_p7.sdf