CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111991_p0 (13109)

Formula C₂₀H₃₃N

MW 287.49

InChIKey VVTWJBZAEFQNGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 21

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 4.9394

PSA 3.24

MR 94.273

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.41003

PM7_Total_Energy_ev -3089.7391

PM7_Electronic_Energy_ev -28634.97879

PM7_Dipole_Debye 1.50519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev 2.911

PM7_COSMO_Area_square_ang 311.62

PM7_COSMO_Volue_cubic_ang 387.08

PM7_Electron_Affinity_ev -2.911

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 11.284

PM7_Global_Hardness_ev 5.642

PM7_Global_Softness_ev 0.1772421127259837

PM7_Chemical_Potential_ev -2.731

PM7_Electronigativity_ev 2.731

PM7_Back_Donation_Energy_ev -1.4105

PM7_Electrophilicity_ev 0.6609678305565402

OPENEYE_Name (1~{S})-1-(1-adamantylmethyl)-1-azaspiro[4.5]decane

SMILES C1CCC2(CC1)CCCN2CC34CC5CC(C3)CC(C5)C4

Canonical_SMILES C1CCC2(CC1)CCCN2C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C20H33N/c1-2-5-20(6-3-1)7-4-8-21(20)15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18H,1-15H2

InChI_3D 1S/C20H33N/c1-2-5-20(6-3-1)7-4-8-21(20)15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18H,1-15H2/t16-,17+,18-,19-

AuxInfo 1/0/N:1,2,3,4,5,6,7,14,8,9,10,11,12,13,20,15,16,17,18,19,21/E:(2,3)(5,6)(9,10,11)(12,13,14)(16,17,18)/rA:54cCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;;;;;;;s4;s8s9s11;s8s10s12;s9s10s13;s11s12s13;s5s6s7;s18;s14s19s20;s1;s1;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;s14;s15;s16;s17;s20;s20;/rC:;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;-.5831,-5.1382,0;1.3651,-5.8061,0;1.2897,-5.098,0;.8317,-4.0671,0;.7721,-3.4916,0;2.6165,-4.102,0;3.575,-.5016,0;.5205,-5.1496,0;.4826,-4.5075,0;2.3068,-5.1387,0;1.7805,-3.4379,0;2.0197,-.0049,0;2.0847,-2.4853,0;2.617,-.8182,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;-.7556,-5.6075,0;-.9673,-4.8182,0;1.6927,-6.1839,0;1.0211,-6.169,0;1.4309,-5.5776,0;.8807,-5.3856,0;.3317,-4.0714,0;.6853,-3.589,0;.2791,-3.4083,0;.8006,-2.9924,0;2.8754,-3.6743,0;3.0736,-4.3047,0;4.072,-.4469,0;3.6814,-.9901,0;.3558,-5.6217,0;.0867,-4.2022,0;2.7131,-5.4301,0;1.6084,-2.3332,0;2.561,-2.6374,0;

Duplicates CHEMBL111991_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p0.sdf

Formula	C₂₀H₃₃N
MW	287.49
InChIKey	VVTWJBZAEFQNGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	21
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	4.9394
PSA	3.24
MR	94.273
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.41003
PM7_Total_Energy_ev	-3089.7391
PM7_Electronic_Energy_ev	-28634.97879
PM7_Dipole_Debye	1.50519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	2.911
PM7_COSMO_Area_square_ang	311.62
PM7_COSMO_Volue_cubic_ang	387.08
PM7_Electron_Affinity_ev	-2.911
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	11.284
PM7_Global_Hardness_ev	5.642
PM7_Global_Softness_ev	0.1772421127259837
PM7_Chemical_Potential_ev	-2.731
PM7_Electronigativity_ev	2.731
PM7_Back_Donation_Energy_ev	-1.4105
PM7_Electrophilicity_ev	0.6609678305565402
OPENEYE_Name	(1~{S})-1-(1-adamantylmethyl)-1-azaspiro[4.5]decane
SMILES	C1CCC2(CC1)CCCN2CC34CC5CC(C3)CC(C5)C4
Canonical_SMILES	C1CCC2(CC1)CCCN2C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C20H33N/c1-2-5-20(6-3-1)7-4-8-21(20)15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18H,1-15H2
InChI_3D	1S/C20H33N/c1-2-5-20(6-3-1)7-4-8-21(20)15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18H,1-15H2/t16-,17+,18-,19-
AuxInfo	1/0/N:1,2,3,4,5,6,7,14,8,9,10,11,12,13,20,15,16,17,18,19,21/E:(2,3)(5,6)(9,10,11)(12,13,14)(16,17,18)/rA:54cCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;;;;;;;s4;s8s9s11;s8s10s12;s9s10s13;s11s12s13;s5s6s7;s18;s14s19s20;s1;s1;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;s14;s15;s16;s17;s20;s20;/rC:;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;1.5163,-.869,0;1.5163,.8746,0;2.6088,.8144,0;-.5831,-5.1382,0;1.3651,-5.8061,0;1.2897,-5.098,0;.8317,-4.0671,0;.7721,-3.4916,0;2.6165,-4.102,0;3.575,-.5016,0;.5205,-5.1496,0;.4826,-4.5075,0;2.3068,-5.1387,0;1.7805,-3.4379,0;2.0197,-.0049,0;2.0847,-2.4853,0;2.617,-.8182,0;-.3822,-.3224,0;-.3831,.3213,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;3.6715,.997,0;4.0675,.4576,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;2.1746,1.0622,0;2.8099,1.2722,0;-.7556,-5.6075,0;-.9673,-4.8182,0;1.6927,-6.1839,0;1.0211,-6.169,0;1.4309,-5.5776,0;.8807,-5.3856,0;.3317,-4.0714,0;.6853,-3.589,0;.2791,-3.4083,0;.8006,-2.9924,0;2.8754,-3.6743,0;3.0736,-4.3047,0;4.072,-.4469,0;3.6814,-.9901,0;.3558,-5.6217,0;.0867,-4.2022,0;2.7131,-5.4301,0;1.6084,-2.3332,0;2.561,-2.6374,0;
Duplicates	CHEMBL111991_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111991_p0.sdf