CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112277_s0_p0 (13444)

Formula C₁₇H₃₀N₂

MW 262.44

InChIKey MCPTUNSSWLWTGC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 2.7766

PSA 6.48

MR 85.122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.82339

PM7_Total_Energy_ev -2866.14137

PM7_Electronic_Energy_ev -24477.12153

PM7_Dipole_Debye 2.2602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.075

PM7_LUMO_Energy_ev 2.92

PM7_COSMO_Area_square_ang 300.22

PM7_COSMO_Volue_cubic_ang 354.76

PM7_Electron_Affinity_ev -2.92

PM7_Ionization_Energy_ev 8.075

PM7_Energy_Gap_ev 10.995

PM7_Global_Hardness_ev 5.4975

PM7_Global_Softness_ev 0.18190086402910413

PM7_Chemical_Potential_ev -2.5775

PM7_Electronigativity_ev 2.5775

PM7_Back_Donation_Energy_ev -1.374375

PM7_Electrophilicity_ev 0.6042297635288768

OPENEYE_Name 1-[(1~{S},3~{R})-1-(1-adamantyl)pyrrolidin-3-yl]-~{N},~{N}-dimethyl-methanamine

SMILES C1CN(CC1CN(C)C)C23CC4CC(C2)CC(C4)C3

Canonical_SMILES CN(C[C@H]1CCN(C1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C

InChI 1/C17H30N2/c1-18(2)11-13-3-4-19(12-13)17-8-14-5-15(9-17)7-16(6-14)10-17/h13-16H,3-12H2,1-2H3

InChI_3D 1S/C17H30N2/c1-18(2)11-13-3-4-19(12-13)17-8-14-5-15(9-17)7-16(6-14)10-17/h13-16H,3-12H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1

AuxInfo 1/0/N:15,16,1,8,2,3,4,5,6,7,17,9,13,10,11,12,14,19,18/E:(1,2)(5,6,7)(8,9,10)(14,15,16)/rA:49cCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s2s3s5;s2s4s6;s3s4s7;s1s9;s5s6s7;;;s13;s8s9s14;s15s16s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;2.2301,4.8839,0;.171,4.9245,0;.4592,4.2733,0;1.2104,3.4317,0;1.443,2.9019,0;-.4997,2.9194,0;-.3065,.9518,0;1.3133,.9518,0;1.1759,4.5575,0;1.4082,3.9578,0;-.5217,4.0011,0;1.0015,0,0;.4993,2.5426,0;3.998,-1.5276,0;4.3608,.166,0;2.7127,-.3666,0;.5008,1.5426,0;3.6905,-.5761,0;.0518,-.4973,0;-.4893,-.1031,0;2.2509,5.3835,0;2.6937,4.6967,0;-.2564,5.184,0;.3875,5.3751,0;.1781,4.6868,0;.7608,4.6721,0;1.6851,3.5886,0;1.4958,3.0212,0;1.9379,2.9733,0;1.5684,2.4179,0;-.6155,2.433,0;-.9968,2.9727,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.1883,5.0573,0;1.8785,3.788,0;-.9976,4.1545,0;.9488,-.4972,0;3.5222,-1.6814,0;4.4737,-1.3739,0;4.1517,-2.0034,0;4.7318,-.1692,0;3.9898,.5011,0;4.696,.537,0;2.8174,.1223,0;2.6079,-.8555,0;

Duplicates CHEMBL112277_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p0.sdf

Formula	C₁₇H₃₀N₂
MW	262.44
InChIKey	MCPTUNSSWLWTGC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	2.7766
PSA	6.48
MR	85.122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.82339
PM7_Total_Energy_ev	-2866.14137
PM7_Electronic_Energy_ev	-24477.12153
PM7_Dipole_Debye	2.2602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.075
PM7_LUMO_Energy_ev	2.92
PM7_COSMO_Area_square_ang	300.22
PM7_COSMO_Volue_cubic_ang	354.76
PM7_Electron_Affinity_ev	-2.92
PM7_Ionization_Energy_ev	8.075
PM7_Energy_Gap_ev	10.995
PM7_Global_Hardness_ev	5.4975
PM7_Global_Softness_ev	0.18190086402910413
PM7_Chemical_Potential_ev	-2.5775
PM7_Electronigativity_ev	2.5775
PM7_Back_Donation_Energy_ev	-1.374375
PM7_Electrophilicity_ev	0.6042297635288768
OPENEYE_Name	1-[(1~{S},3~{R})-1-(1-adamantyl)pyrrolidin-3-yl]-~{N},~{N}-dimethyl-methanamine
SMILES	C1CN(CC1CN(C)C)C23CC4CC(C2)CC(C4)C3
Canonical_SMILES	CN(C[C@H]1CCN(C1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
InChI	1/C17H30N2/c1-18(2)11-13-3-4-19(12-13)17-8-14-5-15(9-17)7-16(6-14)10-17/h13-16H,3-12H2,1-2H3
InChI_3D	1S/C17H30N2/c1-18(2)11-13-3-4-19(12-13)17-8-14-5-15(9-17)7-16(6-14)10-17/h13-16H,3-12H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1
AuxInfo	1/0/N:15,16,1,8,2,3,4,5,6,7,17,9,13,10,11,12,14,19,18/E:(1,2)(5,6,7)(8,9,10)(14,15,16)/rA:49cCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s2s3s5;s2s4s6;s3s4s7;s1s9;s5s6s7;;;s13;s8s9s14;s15s16s17;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;/rC:;2.2301,4.8839,0;.171,4.9245,0;.4592,4.2733,0;1.2104,3.4317,0;1.443,2.9019,0;-.4997,2.9194,0;-.3065,.9518,0;1.3133,.9518,0;1.1759,4.5575,0;1.4082,3.9578,0;-.5217,4.0011,0;1.0015,0,0;.4993,2.5426,0;3.998,-1.5276,0;4.3608,.166,0;2.7127,-.3666,0;.5008,1.5426,0;3.6905,-.5761,0;.0518,-.4973,0;-.4893,-.1031,0;2.2509,5.3835,0;2.6937,4.6967,0;-.2564,5.184,0;.3875,5.3751,0;.1781,4.6868,0;.7608,4.6721,0;1.6851,3.5886,0;1.4958,3.0212,0;1.9379,2.9733,0;1.5684,2.4179,0;-.6155,2.433,0;-.9968,2.9727,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.1883,5.0573,0;1.8785,3.788,0;-.9976,4.1545,0;.9488,-.4972,0;3.5222,-1.6814,0;4.4737,-1.3739,0;4.1517,-2.0034,0;4.7318,-.1692,0;3.9898,.5011,0;4.696,.537,0;2.8174,.1223,0;2.6079,-.8555,0;
Duplicates	CHEMBL112277_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112277_s0_p0.sdf