CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06446_p7 (5851)

Formula C₂₉H₃₅N₂O₂

MW 443.61

InChIKey LRMJAFKKJLRDLE-YTFHEJTDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 5.1636

PSA 26.14

MR 140.862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.63191

PM7_Total_Energy_ev -4989.93072

PM7_Electronic_Energy_ev -49824.03489

PM7_Dipole_Debye 9.1151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.718

PM7_LUMO_Energy_ev -3.615

PM7_COSMO_Area_square_ang 451.89

PM7_COSMO_Volue_cubic_ang 582.15

PM7_Electron_Affinity_ev 3.615

PM7_Ionization_Energy_ev 11.718

PM7_Energy_Gap_ev 8.103

PM7_Global_Hardness_ev 4.0515

PM7_Global_Softness_ev 0.2468221646303838

PM7_Chemical_Potential_ev -7.6665

PM7_Electronigativity_ev 7.6665

PM7_Back_Donation_Energy_ev -1.012875

PM7_Electrophilicity_ev 7.253513791188449

OPENEYE_Name 1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazin-1-ium

SMILES c1ccc(cc1)C2(OCCO2)CCCN3CC[NH+](CC3)C(c4ccccc4)c5ccccc5

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)[NH+]1CCN(CC1)CCCC1(OCCO1)c1ccccc1

InChI 1/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2/p+1/fC29H35N2O2/h31H/q+1

InChI_3D 1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2/p+1

AuxInfo 1/1/N:2,3,1,6,7,8,9,4,5,27,12,13,14,15,10,11,26,28,19,20,21,22,23,24,17,18,16,29,25,30,31,32,33/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(32,33)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s19;s20;;s23;s16;s25;s26;s27;s17s18;s19s20s28;s21s22s29;s23s25;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-2.8727,-4.1069,0;-2.6827,5.727,0;2.6159,5.2737,0;-2.2877,-3.2958,0;-2.468,-5.0214,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-1.288,-3.4002,0;-1.4682,-5.1258,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;-.8731,-4.3158,0;-1.3875,4.1894,0;1.0784,3.9785,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.2724,-5.3077,0;1.5286,-5.9761,0;.8674,-4.4976,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.8636,-4.3935,0;.6598,-5.4804,0;-3.3699,-4.055,0;-3.0049,6.1094,0;2.9983,5.5958,0;-2.492,-2.8395,0;-2.7622,-5.4257,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.9955,-2.9947,0;-1.2659,-5.5831,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.7052,-5.0574,0;2.5663,-5.7122,0;1.9005,-6.3103,0;1.2359,-6.3815,0;.3674,-3.4976,0;1.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB06446_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p7.sdf

Formula	C₂₉H₃₅N₂O₂
MW	443.61
InChIKey	LRMJAFKKJLRDLE-YTFHEJTDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	5.1636
PSA	26.14
MR	140.862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.63191
PM7_Total_Energy_ev	-4989.93072
PM7_Electronic_Energy_ev	-49824.03489
PM7_Dipole_Debye	9.1151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.718
PM7_LUMO_Energy_ev	-3.615
PM7_COSMO_Area_square_ang	451.89
PM7_COSMO_Volue_cubic_ang	582.15
PM7_Electron_Affinity_ev	3.615
PM7_Ionization_Energy_ev	11.718
PM7_Energy_Gap_ev	8.103
PM7_Global_Hardness_ev	4.0515
PM7_Global_Softness_ev	0.2468221646303838
PM7_Chemical_Potential_ev	-7.6665
PM7_Electronigativity_ev	7.6665
PM7_Back_Donation_Energy_ev	-1.012875
PM7_Electrophilicity_ev	7.253513791188449
OPENEYE_Name	1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazin-1-ium
SMILES	c1ccc(cc1)C2(OCCO2)CCCN3CC[NH+](CC3)C(c4ccccc4)c5ccccc5
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)[NH+]1CCN(CC1)CCCC1(OCCO1)c1ccccc1
InChI	1/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2/p+1/fC29H35N2O2/h31H/q+1
InChI_3D	1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2/p+1
AuxInfo	1/1/N:2,3,1,6,7,8,9,4,5,27,12,13,14,15,10,11,26,28,19,20,21,22,23,24,17,18,16,29,25,30,31,32,33/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(15,16)(19,20)(21,22)(23,24)(25,26)(32,33)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s19;s20;;s23;s16;s25;s26;s27;s17s18;s19s20s28;s21s22s29;s23s25;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-2.8727,-4.1069,0;-2.6827,5.727,0;2.6159,5.2737,0;-2.2877,-3.2958,0;-2.468,-5.0214,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-1.288,-3.4002,0;-1.4682,-5.1258,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;-.8731,-4.3158,0;-1.3875,4.1894,0;1.0784,3.9785,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.2724,-5.3077,0;1.5286,-5.9761,0;.8674,-4.4976,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;1.8636,-4.3935,0;.6598,-5.4804,0;-3.3699,-4.055,0;-3.0049,6.1094,0;2.9983,5.5958,0;-2.492,-2.8395,0;-2.7622,-5.4257,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.9955,-2.9947,0;-1.2659,-5.5831,0;-.5592,5.2258,0;-2.5496,3.5491,0;2.1148,3.1501,0;.4381,5.1405,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.7052,-5.0574,0;2.5663,-5.7122,0;1.9005,-6.3103,0;1.2359,-6.3815,0;.3674,-3.4976,0;1.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB06446_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06446_p7.sdf