CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103832_p0 (3943)

Formula C₁₅H₃₀N₂

MW 238.42

InChIKey HLQZGVFXXFVXIB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

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 3.77

logP 2.9223

PSA 6.48

MR 79.438

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.49676

PM7_Total_Energy_ev -2620.37285

PM7_Electronic_Energy_ev -20809.00647

PM7_Dipole_Debye 1.90741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev 3.015

PM7_COSMO_Area_square_ang 299.32

PM7_COSMO_Volue_cubic_ang 344.38

PM7_Electron_Affinity_ev -3.015

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 11.47

PM7_Global_Hardness_ev 5.735

PM7_Global_Softness_ev 0.17436791630340018

PM7_Chemical_Potential_ev -2.72

PM7_Electronigativity_ev 2.72

PM7_Back_Donation_Energy_ev -1.43375

PM7_Electrophilicity_ev 0.6450217959895379

OPENEYE_Name 3-(3-azaspiro[5.5]undecan-3-yl)-~{N},~{N}-dimethyl-propan-1-amine

SMILES C1CCC2(CC1)CCN(CC2)CCCN(C)C

Canonical_SMILES CN(CCCN1CCC2(CC1)CCCCC2)C

InChI 1/C15H30N2/c1-16(2)11-6-12-17-13-9-15(10-14-17)7-4-3-5-8-15/h3-14H2,1-2H3

InChI_3D 1S/C15H30N2/c1-16(2)11-6-12-17-13-9-15(10-14-17)7-4-3-5-8-15/h3-14H2,1-2H3

AuxInfo 1/0/N:11,12,1,2,3,13,4,5,6,7,15,14,8,9,10,17,16/E:(1,2)(4,5)(7,8)(9,10)(13,14)/rA:47nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s6;s7;s4s5s6s7;;;;s13;s13;s8s9s14;s11s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.5075,-.8672,0;-.4999,.8724,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;-8.5294,-.8663,0;-8.5318,.8658,0;-6.0306,.0032,0;-5.0306,.0046,0;-7.0306,.0018,0;-4.0306,.006,0;-8.0306,.0004,0;.3843,.3198,0;.3814,-.3233,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-8.096,-1.1157,0;-8.9627,-.6169,0;-8.7788,-1.2997,0;-8.9645,.6151,0;-8.0991,1.1164,0;-8.7824,1.2984,0;-6.0299,-.4968,0;-6.0313,.5032,0;-5.0313,.5046,0;-5.0299,-.4954,0;-7.0299,-.4982,0;-7.0313,.5018,0;

Duplicates CHEMBL103832_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p0.sdf

Formula	C₁₅H₃₀N₂
MW	238.42
InChIKey	HLQZGVFXXFVXIB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
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	3.77
logP	2.9223
PSA	6.48
MR	79.438
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.49676
PM7_Total_Energy_ev	-2620.37285
PM7_Electronic_Energy_ev	-20809.00647
PM7_Dipole_Debye	1.90741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	3.015
PM7_COSMO_Area_square_ang	299.32
PM7_COSMO_Volue_cubic_ang	344.38
PM7_Electron_Affinity_ev	-3.015
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	11.47
PM7_Global_Hardness_ev	5.735
PM7_Global_Softness_ev	0.17436791630340018
PM7_Chemical_Potential_ev	-2.72
PM7_Electronigativity_ev	2.72
PM7_Back_Donation_Energy_ev	-1.43375
PM7_Electrophilicity_ev	0.6450217959895379
OPENEYE_Name	3-(3-azaspiro[5.5]undecan-3-yl)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	C1CCC2(CC1)CCN(CC2)CCCN(C)C
Canonical_SMILES	CN(CCCN1CCC2(CC1)CCCCC2)C
InChI	1/C15H30N2/c1-16(2)11-6-12-17-13-9-15(10-14-17)7-4-3-5-8-15/h3-14H2,1-2H3
InChI_3D	1S/C15H30N2/c1-16(2)11-6-12-17-13-9-15(10-14-17)7-4-3-5-8-15/h3-14H2,1-2H3
AuxInfo	1/0/N:11,12,1,2,3,13,4,5,6,7,15,14,8,9,10,17,16/E:(1,2)(4,5)(7,8)(9,10)(13,14)/rA:47nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s6;s7;s4s5s6s7;;;;s13;s13;s8s9s14;s11s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;-.5075,-.8672,0;-.4999,.8724,0;-1.5075,-.864,0;-1.5075,.8776,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;-2.0075,.0084,0;-8.5294,-.8663,0;-8.5318,.8658,0;-6.0306,.0032,0;-5.0306,.0046,0;-7.0306,.0018,0;-4.0306,.006,0;-8.0306,.0004,0;.3843,.3198,0;.3814,-.3233,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-.5845,1.3652,0;-.0294,1.0416,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;-8.096,-1.1157,0;-8.9627,-.6169,0;-8.7788,-1.2997,0;-8.9645,.6151,0;-8.0991,1.1164,0;-8.7824,1.2984,0;-6.0299,-.4968,0;-6.0313,.5032,0;-5.0313,.5046,0;-5.0299,-.4954,0;-7.0299,-.4982,0;-7.0313,.5018,0;
Duplicates	CHEMBL103832_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103832_p0.sdf