CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00427_p7 (429)

Formula C₁₉H₂₃N₂

MW 279.4

InChIKey CBEQULMOCCWAQT-UUAIGKDRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.0696

PSA 17.33

MR 93.4757

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.43289

PM7_Total_Energy_ev -3009.6691

PM7_Electronic_Energy_ev -23682.05396

PM7_Dipole_Debye 9.55892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.09

PM7_LUMO_Energy_ev -3.742

PM7_COSMO_Area_square_ang 327.31

PM7_COSMO_Volue_cubic_ang 372.85

PM7_Electron_Affinity_ev 3.742

PM7_Ionization_Energy_ev 12.09

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -7.916

PM7_Electronigativity_ev 7.916

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 7.506355534259703

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

SMILES c1ccnc(c1)C(=CC[NH+]2CCCC2)c3ccc(cc3)C

Canonical_SMILES Cc1ccc(cc1)/C(=CC[NH+]1CCCC1)/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/p+1/fC19H23N2/h21H/q+1

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/p+1/b18-11+

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-.6317,6.004,0;-1.5857,5.6994,0;-.0502,5.1905,0;-1.5933,4.6979,0;5.8506,-.3922,0;.8734,3.5027,0;0,2.0104,0;-.6396,4.3822,0;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;-.8323,6.462,0;-.1969,6.251,0;-2.0833,5.6505,0;-1.6868,6.1891,0;.3233,5.5229,0;.3201,4.8546,0;-1.7002,4.2094,0;-2.0901,4.7535,0;6.1019,.0401,0;5.5993,-.8245,0;6.2829,-.6435,0;.6221,3.0704,0;1.1247,3.935,0;-.8449,3.9263,0;

Duplicates DB00427_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p7.sdf

Formula	C₁₉H₂₃N₂
MW	279.4
InChIKey	CBEQULMOCCWAQT-UUAIGKDRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.0696
PSA	17.33
MR	93.4757
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.43289
PM7_Total_Energy_ev	-3009.6691
PM7_Electronic_Energy_ev	-23682.05396
PM7_Dipole_Debye	9.55892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.09
PM7_LUMO_Energy_ev	-3.742
PM7_COSMO_Area_square_ang	327.31
PM7_COSMO_Volue_cubic_ang	372.85
PM7_Electron_Affinity_ev	3.742
PM7_Ionization_Energy_ev	12.09
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-7.916
PM7_Electronigativity_ev	7.916
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	7.506355534259703
OPENEYE_Name	2-[(~{E})-1-(p-tolyl)-3-pyrrolidin-1-ium-1-yl-prop-1-enyl]pyridine
SMILES	c1ccnc(c1)C(=CC[NH+]2CCCC2)c3ccc(cc3)C
Canonical_SMILES	Cc1ccc(cc1)/C(=CC[NH+]1CCCC1)/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/p+1/fC19H23N2/h21H/q+1
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/p+1/b18-11+
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-.6317,6.004,0;-1.5857,5.6994,0;-.0502,5.1905,0;-1.5933,4.6979,0;5.8506,-.3922,0;.8734,3.5027,0;0,2.0104,0;-.6396,4.3822,0;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;-.8323,6.462,0;-.1969,6.251,0;-2.0833,5.6505,0;-1.6868,6.1891,0;.3233,5.5229,0;.3201,4.8546,0;-1.7002,4.2094,0;-2.0901,4.7535,0;6.1019,.0401,0;5.5993,-.8245,0;6.2829,-.6435,0;.6221,3.0704,0;1.1247,3.935,0;-.8449,3.9263,0;
Duplicates	DB00427_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00427_p7.sdf