CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13438_s0_p7 (11187)

Formula C₁₅H₂₄N

MW 218.36

InChIKey OJCPSBCUMRIPFL-WHPPLUIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 3.6457

PSA 4.44

MR 75.5237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.90739

PM7_Total_Energy_ev -2346.61876

PM7_Electronic_Energy_ev -17456.85354

PM7_Dipole_Debye 8.38128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.379

PM7_LUMO_Energy_ev -3.585

PM7_COSMO_Area_square_ang 275.14

PM7_COSMO_Volue_cubic_ang 315.43

PM7_Electron_Affinity_ev 3.585

PM7_Ionization_Energy_ev 12.379

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -7.982

PM7_Electronigativity_ev 7.982

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 7.244976574937457

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

SMILES c1ccc(cc1)CC(CCC)[NH+]2CCCC2

Canonical_SMILES CCC[C@H]([NH+]1CCCC1)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/p+1/fC15H24N/h16H/q+1

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/p+1/t15-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:2.3015,5.5305,0;1.3506,5.8402,0;2.5144,4.5534,0;.6051,5.166,0;1.7688,3.8792,0;.8104,4.182,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6852,5.0656,0;.0687,3.5113,0;-2.0145,4.3239,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;2.6723,5.8659,0;1.2463,6.3292,0;2.9904,4.4006,0;.1297,5.3209,0;1.8753,3.3906,0;.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;-2.3144,5.401,0;-3.0561,4.7303,0;-3.0206,5.4365,0;-.2667,3.8821,0;.4041,3.1405,0;-2.3853,3.9886,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-.9729,3.9176,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates DB13438_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p7.sdf

Formula	C₁₅H₂₄N
MW	218.36
InChIKey	OJCPSBCUMRIPFL-WHPPLUIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	3.6457
PSA	4.44
MR	75.5237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.90739
PM7_Total_Energy_ev	-2346.61876
PM7_Electronic_Energy_ev	-17456.85354
PM7_Dipole_Debye	8.38128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.379
PM7_LUMO_Energy_ev	-3.585
PM7_COSMO_Area_square_ang	275.14
PM7_COSMO_Volue_cubic_ang	315.43
PM7_Electron_Affinity_ev	3.585
PM7_Ionization_Energy_ev	12.379
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-7.982
PM7_Electronigativity_ev	7.982
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	7.244976574937457
OPENEYE_Name	1-[(1~{S})-1-benzylbutyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)CC(CCC)[NH+]2CCCC2
Canonical_SMILES	CCC[C@H]([NH+]1CCCC1)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/p+1/fC15H24N/h16H/q+1
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/p+1/t15-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/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;s16;/rC:2.3015,5.5305,0;1.3506,5.8402,0;2.5144,4.5534,0;.6051,5.166,0;1.7688,3.8792,0;.8104,4.182,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.6852,5.0656,0;.0687,3.5113,0;-2.0145,4.3239,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;2.6723,5.8659,0;1.2463,6.3292,0;2.9904,4.4006,0;.1297,5.3209,0;1.8753,3.3906,0;.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;-2.3144,5.401,0;-3.0561,4.7303,0;-3.0206,5.4365,0;-.2667,3.8821,0;.4041,3.1405,0;-2.3853,3.9886,0;-1.6436,4.6593,0;-1.7146,3.2469,0;-.9729,3.9176,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	DB13438_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13438_s0_p7.sdf