CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107992_p7 (8555)

Formula C₁₉H₃₂NO₂

MW 306.47

InChIKey MLVIKFMXXUEZGI-QAXQZIQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 3.7741

PSA 30.74

MR 93.7897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.16572

PM7_Total_Energy_ev -3537.82323

PM7_Electronic_Energy_ev -31138.77641

PM7_Dipole_Debye 12.53175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.791

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 326.06

PM7_COSMO_Volue_cubic_ang 401.12

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 12.791

PM7_Energy_Gap_ev 9.18

PM7_Global_Hardness_ev 4.59

PM7_Global_Softness_ev 0.2178649237472767

PM7_Chemical_Potential_ev -8.201

PM7_Electronigativity_ev 8.201

PM7_Back_Donation_Energy_ev -1.1475

PM7_Electrophilicity_ev 7.326405337690632

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

SMILES C(=O)(C12CC3CC(C1)CC(C3)C2)OCC[NH+]4CCCCCC4

Canonical_SMILES O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)OCC[NH+]1CCCCCC1

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/p+1/fC19H32NO2/h20H/q+1

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/p+1/t15-,16+,17-,19-

AuxInfo 1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-2.7707,5.0174,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-3.451,8.7177,0;-5.1033,7.4882,0;-4.4765,7.1501,0;-3.3673,6.9452,0;-2.8588,6.669,0;-4.405,5.4927,0;-.3849,1.7722,0;1.4246,1.748,0;-4.0843,7.8138,0;-3.5332,7.4822,0;-5.0851,6.3341,0;-3.3846,5.8068,0;-.5524,3.5755,0;-1.1663,4.3649,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;.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;-3.7406,9.1253,0;-2.9699,8.8538,0;-5.6001,7.4316,0;-5.2082,7.9771,0;-4.952,7.3048,0;-4.4825,7.6501,0;-3.0882,7.3601,0;-2.8902,6.7957,0;-2.5114,7.0286,0;-2.4632,6.3633,0;-4.1985,5.0373,0;-4.8305,5.2302,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.3806,8.2165,0;-3.0575,7.6361,0;-5.5551,6.1637,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;

Duplicates CHEMBL107992_p7;CHEMBL1203049_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p7.sdf

Formula	C₁₉H₃₂NO₂
MW	306.47
InChIKey	MLVIKFMXXUEZGI-QAXQZIQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	3.7741
PSA	30.74
MR	93.7897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.16572
PM7_Total_Energy_ev	-3537.82323
PM7_Electronic_Energy_ev	-31138.77641
PM7_Dipole_Debye	12.53175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.791
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	326.06
PM7_COSMO_Volue_cubic_ang	401.12
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	12.791
PM7_Energy_Gap_ev	9.18
PM7_Global_Hardness_ev	4.59
PM7_Global_Softness_ev	0.2178649237472767
PM7_Chemical_Potential_ev	-8.201
PM7_Electronigativity_ev	8.201
PM7_Back_Donation_Energy_ev	-1.1475
PM7_Electrophilicity_ev	7.326405337690632
OPENEYE_Name	2-(azepan-1-ium-1-yl)ethyl adamantane-1-carboxylate
SMILES	C(=O)(C12CC3CC(C1)CC(C3)C2)OCC[NH+]4CCCCCC4
Canonical_SMILES	O=C([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)OCC[NH+]1CCCCCC1
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/p+1/fC19H32NO2/h20H/q+1
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/p+1/t15-,16+,17-,19-
AuxInfo	1/1/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)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-2.7707,5.0174,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-3.451,8.7177,0;-5.1033,7.4882,0;-4.4765,7.1501,0;-3.3673,6.9452,0;-2.8588,6.669,0;-4.405,5.4927,0;-.3849,1.7722,0;1.4246,1.748,0;-4.0843,7.8138,0;-3.5332,7.4822,0;-5.0851,6.3341,0;-3.3846,5.8068,0;-.5524,3.5755,0;-1.1663,4.3649,0;.5218,2.194,0;-3.1475,4.0911,0;-1.7801,5.1543,0;.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;-3.7406,9.1253,0;-2.9699,8.8538,0;-5.6001,7.4316,0;-5.2082,7.9771,0;-4.952,7.3048,0;-4.4825,7.6501,0;-3.0882,7.3601,0;-2.8902,6.7957,0;-2.5114,7.0286,0;-2.4632,6.3633,0;-4.1985,5.0373,0;-4.8305,5.2302,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-4.3806,8.2165,0;-3.0575,7.6361,0;-5.5551,6.1637,0;-.1577,3.8824,0;-.9472,3.2686,0;-1.561,4.058,0;-.7716,4.6718,0;.8379,2.5814,0;
Duplicates	CHEMBL107992_p7;CHEMBL1203049_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107992_p7.sdf