CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107992_p0 (8554)

Formula C₁₉H₃₁NO₂

MW 305.46

InChIKey MLVIKFMXXUEZGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.5599

PSA 29.54

MR 92.827

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.10521

PM7_Total_Energy_ev -3530.15855

PM7_Electronic_Energy_ev -30358.93771

PM7_Dipole_Debye 2.71904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.571

PM7_LUMO_Energy_ev 1.28

PM7_COSMO_Area_square_ang 332.21

PM7_COSMO_Volue_cubic_ang 403.19

PM7_Electron_Affinity_ev -1.28

PM7_Ionization_Energy_ev 8.571

PM7_Energy_Gap_ev 9.851

PM7_Global_Hardness_ev 4.9255

PM7_Global_Softness_ev 0.20302507359658917

PM7_Chemical_Potential_ev -3.6455

PM7_Electronigativity_ev 3.6455

PM7_Back_Donation_Energy_ev -1.231375

PM7_Electrophilicity_ev 1.349068140290326

OPENEYE_Name 2-(azepan-1-yl)ethyl adamantane-1-carboxylate

SMILES C(=O)(C12CC3CC(C1)CC(C3)C2)OCCN4CCCCCC4

Canonical_SMILES O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)OCCN1CCCCCC1

InChI 1/C19H31NO2/c21-18(22-8-7-20-5-3-1-2-4-6-20)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,1-14H2

InChI_3D 1S/C19H31NO2/c21-18(22-8-7-20-5-3-1-2-4-6-20)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,1-14H2/t15-,16+,17-,19-

AuxInfo 1/0/N:2,3,4,5,12,13,18,19,6,7,8,9,10,11,14,15,16,1,17,20,21,22/E:(1,2)(3,4)(5,6)(9,10,11)(12,13,14)(15,16,17)/rA:53nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;;;;;s4;s5;s6s7s9;s6s8s10;s7s8s11;s1s9s10s11;;s18;s12s13s18;d1;s1s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;/rC:-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;1.4702,9.0221,0;-.5882,9.0898,0;-.3086,8.4349,0;.4313,7.5835,0;.657,7.0506,0;-1.2853,7.0939,0;-.3849,1.7722,0;1.4246,1.748,0;.4117,8.7096,0;.6361,8.1068,0;-1.293,8.1758,0;-.2915,6.7038,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;1.4977,9.5213,0;1.9313,8.8287,0;-1.0121,9.355,0;-.3657,9.5376,0;-.5842,8.8521,0;-.0018,8.8297,0;.9081,7.734,0;.7114,7.1692,0;1.1528,7.1155,0;.776,6.565,0;-1.4076,6.609,0;-1.7817,7.1537,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;.4308,9.2092,0;1.1041,7.9309,0;-1.7668,8.3354,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;

Duplicates CHEMBL107992_p0;CHEMBL1203049_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p0.sdf

Formula	C₁₉H₃₁NO₂
MW	305.46
InChIKey	MLVIKFMXXUEZGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.5599
PSA	29.54
MR	92.827
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.10521
PM7_Total_Energy_ev	-3530.15855
PM7_Electronic_Energy_ev	-30358.93771
PM7_Dipole_Debye	2.71904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.571
PM7_LUMO_Energy_ev	1.28
PM7_COSMO_Area_square_ang	332.21
PM7_COSMO_Volue_cubic_ang	403.19
PM7_Electron_Affinity_ev	-1.28
PM7_Ionization_Energy_ev	8.571
PM7_Energy_Gap_ev	9.851
PM7_Global_Hardness_ev	4.9255
PM7_Global_Softness_ev	0.20302507359658917
PM7_Chemical_Potential_ev	-3.6455
PM7_Electronigativity_ev	3.6455
PM7_Back_Donation_Energy_ev	-1.231375
PM7_Electrophilicity_ev	1.349068140290326
OPENEYE_Name	2-(azepan-1-yl)ethyl adamantane-1-carboxylate
SMILES	C(=O)(C12CC3CC(C1)CC(C3)C2)OCCN4CCCCCC4
Canonical_SMILES	O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)OCCN1CCCCCC1
InChI	1/C19H31NO2/c21-18(22-8-7-20-5-3-1-2-4-6-20)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,1-14H2
InChI_3D	1S/C19H31NO2/c21-18(22-8-7-20-5-3-1-2-4-6-20)19-12-15-9-16(13-19)11-17(10-15)14-19/h15-17H,1-14H2/t15-,16+,17-,19-
AuxInfo	1/0/N:2,3,4,5,12,13,18,19,6,7,8,9,10,11,14,15,16,1,17,20,21,22/E:(1,2)(3,4)(5,6)(9,10,11)(12,13,14)(15,16,17)/rA:53nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;;;;;s4;s5;s6s7s9;s6s8s10;s7s8s11;s1s9s10s11;;s18;s12s13s18;d1;s1s19;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s19;s19;/rC:-.3032,5.7039,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;1.4702,9.0221,0;-.5882,9.0898,0;-.3086,8.4349,0;.4313,7.5835,0;.657,7.0506,0;-1.2853,7.0939,0;-.3849,1.7722,0;1.4246,1.748,0;.4117,8.7096,0;.6361,8.1068,0;-1.293,8.1758,0;-.2915,6.7038,0;.5335,3.1939,0;.5452,4.1939,0;.5218,2.194,0;-1.175,5.2141,0;.5569,5.1938,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;1.4977,9.5213,0;1.9313,8.8287,0;-1.0121,9.355,0;-.3657,9.5376,0;-.5842,8.8521,0;-.0018,8.8297,0;.9081,7.734,0;.7114,7.1692,0;1.1528,7.1155,0;.776,6.565,0;-1.4076,6.609,0;-1.7817,7.1537,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;.4308,9.2092,0;1.1041,7.9309,0;-1.7668,8.3354,0;1.0335,3.1881,0;.0335,3.1998,0;.0453,4.1997,0;1.0452,4.188,0;
Duplicates	CHEMBL107992_p0;CHEMBL1203049_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p0.sdf