CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103319_s0_p0_t1 (3427)

Formula C₂₁H₂₆NO

MW 308.44

InChIKey RPMPAQXGZYLEST-DBGKQDBKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.2687

PSA 24.67

MR 99.9617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.6982

PM7_Total_Energy_ev -3405.91716

PM7_Electronic_Energy_ev -29134.11777

PM7_Dipole_Debye 5.77373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.782

PM7_LUMO_Energy_ev -3.692

PM7_COSMO_Area_square_ang 329.73

PM7_COSMO_Volue_cubic_ang 399.96

PM7_Electron_Affinity_ev 3.692

PM7_Ionization_Energy_ev 11.782

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -7.737

PM7_Electronigativity_ev 7.737

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 7.39940284301607

OPENEYE_Name (1~{R},9~{R},10~{R},13~{S})-10-benzyl-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

SMILES c1ccc(cc1)C[NH+]2CCC3(c4cc(ccc4CC2C3C)O)C

Canonical_SMILES Oc1ccc2c(c1)[C@]1(C)CC[N@@H+]([C@H](C2)[C@H]1C)Cc1ccccc1

InChI 1/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,13,15,20,23H,10-12,14H2,1-2H3/p+1/fC21H26NO/h22H/q+1

InChI_3D 1S/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,13,15,20,23H,10-12,14H2,1-2H3/p+1/t15-,20-,21-/m1/s1

AuxInfo 1/1/N:19,20,1,2,3,5,6,4,7,14,15,13,8,21,16,11,9,12,10,17,18,22,23/E:(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;;s14;;s13s16;s10s14s16;s16;s18;s11;s15s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;.514,.889,0;4.3798,5.1204,0;2.6695,4.8287,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;3.61,4.4741,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;.2637,1.3218,0;4.8492,4.9481,0;2.2837,4.5106,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;.2672,-2.1883,0;

Duplicates CHEMBL103319_s0_p0_t1;CHEMBL103319_s0_p7_t1;CHEMBL143103_p7;CHEMBL318877_s0_p7;CHEMBL356486_p7;CHEMBL2368614_m2_p7;CHEMBL2368615_m2_p7;CHEMBL3040082_p7;CHEMBL3040194_p7;CHEMBL3250371_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t1.sdf

Formula	C₂₁H₂₆NO
MW	308.44
InChIKey	RPMPAQXGZYLEST-DBGKQDBKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.2687
PSA	24.67
MR	99.9617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.6982
PM7_Total_Energy_ev	-3405.91716
PM7_Electronic_Energy_ev	-29134.11777
PM7_Dipole_Debye	5.77373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.782
PM7_LUMO_Energy_ev	-3.692
PM7_COSMO_Area_square_ang	329.73
PM7_COSMO_Volue_cubic_ang	399.96
PM7_Electron_Affinity_ev	3.692
PM7_Ionization_Energy_ev	11.782
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-7.737
PM7_Electronigativity_ev	7.737
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	7.39940284301607
OPENEYE_Name	(1~{R},9~{R},10~{R},13~{S})-10-benzyl-1,13-dimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1ccc(cc1)C[NH+]2CCC3(c4cc(ccc4CC2C3C)O)C
Canonical_SMILES	Oc1ccc2c(c1)[C@]1(C)CC[N@@H+]([C@H](C2)[C@H]1C)Cc1ccccc1
InChI	1/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,13,15,20,23H,10-12,14H2,1-2H3/p+1/fC21H26NO/h22H/q+1
InChI_3D	1S/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,13,15,20,23H,10-12,14H2,1-2H3/p+1/t15-,20-,21-/m1/s1
AuxInfo	1/1/N:19,20,1,2,3,5,6,4,7,14,15,13,8,21,16,11,9,12,10,17,18,22,23/E:(4,5)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;s8d9;d5s6;s7d8;s9;;s14;;s13s16;s10s14s16;s16;s18;s11;s15s17s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:3.272,6.4559,0;4.2108,6.1113,0;2.5005,5.8196,0;.514,.889,0;4.3798,5.1204,0;2.6695,4.8287,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;3.61,4.4741,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;3.188,6.9487,0;4.5952,6.4311,0;2.0319,5.9939,0;.2637,1.3218,0;4.8492,4.9481,0;2.2837,4.5106,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;4.271,3.5724,0;3.2852,3.4042,0;4.5424,1.9334,0;.2672,-2.1883,0;
Duplicates	CHEMBL103319_s0_p0_t1;CHEMBL103319_s0_p7_t1;CHEMBL143103_p7;CHEMBL318877_s0_p7;CHEMBL356486_p7;CHEMBL2368614_m2_p7;CHEMBL2368615_m2_p7;CHEMBL3040082_p7;CHEMBL3040194_p7;CHEMBL3250371_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103319_s0_p0_t1.sdf