CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00427_p0 (428)

Formula C₁₉H₂₂N₂

MW 278.4

InChIKey CBEQULMOCCWAQT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 3.8554

PSA 16.13

MR 92.513

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.067

PM7_Total_Energy_ev -3002.09368

PM7_Electronic_Energy_ev -23254.33632

PM7_Dipole_Debye 1.63876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 327.35

PM7_COSMO_Volue_cubic_ang 369.79

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.3853527966300025

OPENEYE_Name 2-[(~{E})-1-(p-tolyl)-3-pyrrolidin-1-yl-prop-1-enyl]pyridine

SMILES c1ccnc(c1)C(=CCN2CCCC2)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)/C(=CCN1CCCC1)/c1ccccn1

InChI 1/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3

InChI_3D 1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+

AuxInfo 1/0/N:18,1,2,14,15,7,5,6,3,4,12,8,16,17,19,10,9,13,11,20,21/E:(4,5)(7,8)(9,10)(13,14)/rA:43nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;s9s11w12;;s14;s14;s15;s10;s12;d8s11;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:;-.8675,.4975,0;4.114,1.6206,0;3.2421,.1207,0;4.9831,1.1155,0;4.1111,-.3845,0;.8675,.4975,0;-.8675,1.5027,0;3.248,1.1207,0;4.986,.1103,0;.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;-1.0713,5.2151,0;-1.5759,4.35,0;-.0947,5.0003,0;-.9109,3.6011,0;5.8506,-.3922,0;.8734,3.5027,0;0,2.0104,0;.0089,4.0052,0;0,-.5,0;-1.3001,.2469,0;4.1148,2.1206,0;2.808,-.1274,0;5.4161,1.3655,0;4.1082,-.8845,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;-1.5269,5.4209,0;-.9138,5.6897,0;-1.9127,3.9805,0;-1.9788,4.6461,0;-.0399,5.4972,0;.4053,4.9987,0;-.6633,3.1667,0;-1.3172,3.3097,0;6.1019,.0401,0;5.5993,-.8245,0;6.2829,-.6435,0;.6221,3.0704,0;1.1247,3.935,0;

Duplicates DB00427_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p0.sdf

Formula	C₁₉H₂₂N₂
MW	278.4
InChIKey	CBEQULMOCCWAQT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	3.8554
PSA	16.13
MR	92.513
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.067
PM7_Total_Energy_ev	-3002.09368
PM7_Electronic_Energy_ev	-23254.33632
PM7_Dipole_Debye	1.63876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	327.35
PM7_COSMO_Volue_cubic_ang	369.79
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.3853527966300025
OPENEYE_Name	2-[(~{E})-1-(p-tolyl)-3-pyrrolidin-1-yl-prop-1-enyl]pyridine
SMILES	c1ccnc(c1)C(=CCN2CCCC2)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)/C(=CCN1CCCC1)/c1ccccn1
InChI	1/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3
InChI_3D	1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+
AuxInfo	1/0/N:18,1,2,14,15,7,5,6,3,4,12,8,16,17,19,10,9,13,11,20,21/E:(4,5)(7,8)(9,10)(13,14)/rA:43nCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;s9s11w12;;s14;s14;s15;s10;s12;d8s11;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:;-.8675,.4975,0;4.114,1.6206,0;3.2421,.1207,0;4.9831,1.1155,0;4.1111,-.3845,0;.8675,.4975,0;-.8675,1.5027,0;3.248,1.1207,0;4.986,.1103,0;.8675,1.5027,0;1.7379,3.0001,0;1.735,2.0001,0;-1.0713,5.2151,0;-1.5759,4.35,0;-.0947,5.0003,0;-.9109,3.6011,0;5.8506,-.3922,0;.8734,3.5027,0;0,2.0104,0;.0089,4.0052,0;0,-.5,0;-1.3001,.2469,0;4.1148,2.1206,0;2.808,-.1274,0;5.4161,1.3655,0;4.1082,-.8845,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1717,3.2489,0;-1.5269,5.4209,0;-.9138,5.6897,0;-1.9127,3.9805,0;-1.9788,4.6461,0;-.0399,5.4972,0;.4053,4.9987,0;-.6633,3.1667,0;-1.3172,3.3097,0;6.1019,.0401,0;5.5993,-.8245,0;6.2829,-.6435,0;.6221,3.0704,0;1.1247,3.935,0;
Duplicates	DB00427_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p0.sdf