CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101007_p0 (1065)

Formula C₁₅H₂₈N₂

MW 236.4

InChIKey YAFDVNIMACYTHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

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 2.91

logP 2.3881

PSA 6.48

MR 77.324

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.05345

PM7_Total_Energy_ev -2592.61782

PM7_Electronic_Energy_ev -20725.92551

PM7_Dipole_Debye 1.87551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev 2.958

PM7_COSMO_Area_square_ang 287.4

PM7_COSMO_Volue_cubic_ang 335.67

PM7_Electron_Affinity_ev -2.958

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 11.441

PM7_Global_Hardness_ev 5.7205

PM7_Global_Softness_ev 0.17480989424001397

PM7_Chemical_Potential_ev -2.7625

PM7_Electronigativity_ev 2.7625

PM7_Back_Donation_Energy_ev -1.430125

PM7_Electrophilicity_ev 0.6670226597325408

OPENEYE_Name ~{N},~{N}-dimethyl-3-[(1~{R},1'~{S},2~{R},4~{S})-spiro[norbornane-2,3'-pyrrolidine]-1'-yl]propan-1-amine

SMILES C1CC2CC1CC23CCN(C3)CCCN(C)C

Canonical_SMILES CN(CCCN1CC[C@]2(C1)C[C@@H]1C[C@H]2CC1)C

InChI 1/C15H28N2/c1-16(2)7-3-8-17-9-6-15(12-17)11-13-4-5-14(15)10-13/h13-14H,3-12H2,1-2H3

InChI_3D 1S/C15H28N2/c1-16(2)7-3-8-17-9-6-15(12-17)11-13-4-5-14(15)10-13/h13-14H,3-12H2,1-2H3/t13-,14+,15+/m0/s1

AuxInfo 1/0/N:11,12,13,1,2,3,15,14,6,4,5,7,8,9,10,17,16/E:(1,2)/rA:45cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;;s1s4s5;s2s4;s3s5s7s9;;;;s13;s13;s6s7s14;s11s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:3.4,1.1899,0;3.4,.1719,0;.7575,.6837,0;2.9526,.6706,0;1.6427,1.1899,0;;1.431,-.8236,0;2.5213,1.7041,0;2.5362,-.332,0;1.6419,.1747,0;-2.5787,-4.4001,0;-1.0775,-5.264,0;-.5811,-2.6652,0;-.0824,-1.7984,0;-1.0799,-3.5319,0;.4164,-.9317,0;-1.5787,-4.3986,0;3.5728,1.6591,0;3.8922,1.1021,0;3.8923,.2595,0;3.5724,-.2974,0;.3855,1.0178,0;1.0509,1.0886,0;3.3488,.9756,0;3.3494,.3663,0;1.1504,1.1024,0;1.47,1.6591,0;-.4327,-.2506,0;-.2944,.4041,0;1.9283,-.8752,0;1.4317,-1.3236,0;2.5213,2.2041,0;2.5394,-.832,0;-2.5794,-3.9001,0;-3.0787,-4.4008,0;-2.578,-4.9001,0;-1.5101,-5.5146,0;-.6448,-5.0133,0;-.8268,-5.6966,0;-.1478,-2.9146,0;-1.0145,-2.4158,0;-.5157,-1.549,0;.351,-2.0478,0;-1.5133,-3.2825,0;-.6465,-3.7813,0;

Duplicates CHEMBL101007_p0;CHEMBL1202951_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p0.sdf

Formula	C₁₅H₂₈N₂
MW	236.4
InChIKey	YAFDVNIMACYTHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
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	2.91
logP	2.3881
PSA	6.48
MR	77.324
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.05345
PM7_Total_Energy_ev	-2592.61782
PM7_Electronic_Energy_ev	-20725.92551
PM7_Dipole_Debye	1.87551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	2.958
PM7_COSMO_Area_square_ang	287.4
PM7_COSMO_Volue_cubic_ang	335.67
PM7_Electron_Affinity_ev	-2.958
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	11.441
PM7_Global_Hardness_ev	5.7205
PM7_Global_Softness_ev	0.17480989424001397
PM7_Chemical_Potential_ev	-2.7625
PM7_Electronigativity_ev	2.7625
PM7_Back_Donation_Energy_ev	-1.430125
PM7_Electrophilicity_ev	0.6670226597325408
OPENEYE_Name	~{N},~{N}-dimethyl-3-[(1~{R},1'~{S},2~{R},4~{S})-spiro[norbornane-2,3'-pyrrolidine]-1'-yl]propan-1-amine
SMILES	C1CC2CC1CC23CCN(C3)CCCN(C)C
Canonical_SMILES	CN(CCCN1CC[C@]2(C1)C[C@@H]1C[C@H]2CC1)C
InChI	1/C15H28N2/c1-16(2)7-3-8-17-9-6-15(12-17)11-13-4-5-14(15)10-13/h13-14H,3-12H2,1-2H3
InChI_3D	1S/C15H28N2/c1-16(2)7-3-8-17-9-6-15(12-17)11-13-4-5-14(15)10-13/h13-14H,3-12H2,1-2H3/t13-,14+,15+/m0/s1
AuxInfo	1/0/N:11,12,13,1,2,3,15,14,6,4,5,7,8,9,10,17,16/E:(1,2)/rA:45cCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;;s1s4s5;s2s4;s3s5s7s9;;;;s13;s13;s6s7s14;s11s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:3.4,1.1899,0;3.4,.1719,0;.7575,.6837,0;2.9526,.6706,0;1.6427,1.1899,0;;1.431,-.8236,0;2.5213,1.7041,0;2.5362,-.332,0;1.6419,.1747,0;-2.5787,-4.4001,0;-1.0775,-5.264,0;-.5811,-2.6652,0;-.0824,-1.7984,0;-1.0799,-3.5319,0;.4164,-.9317,0;-1.5787,-4.3986,0;3.5728,1.6591,0;3.8922,1.1021,0;3.8923,.2595,0;3.5724,-.2974,0;.3855,1.0178,0;1.0509,1.0886,0;3.3488,.9756,0;3.3494,.3663,0;1.1504,1.1024,0;1.47,1.6591,0;-.4327,-.2506,0;-.2944,.4041,0;1.9283,-.8752,0;1.4317,-1.3236,0;2.5213,2.2041,0;2.5394,-.832,0;-2.5794,-3.9001,0;-3.0787,-4.4008,0;-2.578,-4.9001,0;-1.5101,-5.5146,0;-.6448,-5.0133,0;-.8268,-5.6966,0;-.1478,-2.9146,0;-1.0145,-2.4158,0;-.5157,-1.549,0;.351,-2.0478,0;-1.5133,-3.2825,0;-.6465,-3.7813,0;
Duplicates	CHEMBL101007_p0;CHEMBL1202951_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p0.sdf