CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13438_s0_p0 (11186)

Formula C₁₅H₂₃N

MW 217.35

InChIKey OJCPSBCUMRIPFL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.16

logP 3.4315

PSA 3.24

MR 74.561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.76581

PM7_Total_Energy_ev -2339.07146

PM7_Electronic_Energy_ev -17103.22712

PM7_Dipole_Debye 1.4752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev 0.313

PM7_COSMO_Area_square_ang 274.11

PM7_COSMO_Volue_cubic_ang 312.06

PM7_Electron_Affinity_ev -0.313

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.894

PM7_Global_Hardness_ev 4.447

PM7_Global_Softness_ev 0.22487069934787496

PM7_Chemical_Potential_ev -4.134

PM7_Electronigativity_ev 4.134

PM7_Back_Donation_Energy_ev -1.11175

PM7_Electrophilicity_ev 1.921515178772206

OPENEYE_Name 1-[(1~{S})-1-benzylbutyl]pyrrolidine

SMILES c1ccc(cc1)CC(CCC)N2CCCC2

Canonical_SMILES CCC[C@H](N1CCCC1)Cc1ccccc1

InChI 1/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3

InChI_3D 1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:11,13,1,2,3,7,8,14,4,5,9,10,12,6,15,16/E:(4,5)(6,7)(9,10)(11,12)/rA:39cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;;s6;s11;s13;s12s14;s9s10s15;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:.492,7.303,0;1.3603,6.8068,0;-.3747,6.8042,0;1.3618,5.8016,0;-.3732,5.799,0;.4951,5.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4981,3.2972,0;.4966,4.2926,0;2.4981,3.2957,0;1.4981,3.2941,0;.4981,3.2926,0;.5008,1.5426,0;.4912,7.803,0;1.7925,7.0581,0;-.8078,7.0541,0;1.7959,5.5536,0;-.8066,5.5496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4974,3.7972,0;3.4989,2.7972,0;3.9981,3.2979,0;.9966,4.2934,0;-.0034,4.2918,0;2.4989,2.7957,0;2.4974,3.7957,0;1.4989,2.7941,0;1.4974,3.7941,0;-.0019,3.2918,0;

Duplicates DB13438_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p0.sdf

Formula	C₁₅H₂₃N
MW	217.35
InChIKey	OJCPSBCUMRIPFL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.16
logP	3.4315
PSA	3.24
MR	74.561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.76581
PM7_Total_Energy_ev	-2339.07146
PM7_Electronic_Energy_ev	-17103.22712
PM7_Dipole_Debye	1.4752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	0.313
PM7_COSMO_Area_square_ang	274.11
PM7_COSMO_Volue_cubic_ang	312.06
PM7_Electron_Affinity_ev	-0.313
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.894
PM7_Global_Hardness_ev	4.447
PM7_Global_Softness_ev	0.22487069934787496
PM7_Chemical_Potential_ev	-4.134
PM7_Electronigativity_ev	4.134
PM7_Back_Donation_Energy_ev	-1.11175
PM7_Electrophilicity_ev	1.921515178772206
OPENEYE_Name	1-[(1~{S})-1-benzylbutyl]pyrrolidine
SMILES	c1ccc(cc1)CC(CCC)N2CCCC2
Canonical_SMILES	CCC[C@H](N1CCCC1)Cc1ccccc1
InChI	1/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3
InChI_3D	1S/C15H23N/c1-2-8-15(16-11-6-7-12-16)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:11,13,1,2,3,7,8,14,4,5,9,10,12,6,15,16/E:(4,5)(6,7)(9,10)(11,12)/rA:39cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;;s6;s11;s13;s12s14;s9s10s15;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:.492,7.303,0;1.3603,6.8068,0;-.3747,6.8042,0;1.3618,5.8016,0;-.3732,5.799,0;.4951,5.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.4981,3.2972,0;.4966,4.2926,0;2.4981,3.2957,0;1.4981,3.2941,0;.4981,3.2926,0;.5008,1.5426,0;.4912,7.803,0;1.7925,7.0581,0;-.8078,7.0541,0;1.7959,5.5536,0;-.8066,5.5496,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4974,3.7972,0;3.4989,2.7972,0;3.9981,3.2979,0;.9966,4.2934,0;-.0034,4.2918,0;2.4989,2.7957,0;2.4974,3.7957,0;1.4989,2.7941,0;1.4974,3.7941,0;-.0019,3.2918,0;
Duplicates	DB13438_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p0.sdf