CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01176_p7 (1376)

Formula C₁₈H₂₃N₂

MW 267.39

InChIKey UVKZSORBKUEBAZ-GJBDVZCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.1134

PSA 7.68

MR 92.4007

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.47784

PM7_Total_Energy_ev -2886.59865

PM7_Electronic_Energy_ev -22918.28642

PM7_Dipole_Debye 3.96918

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.472

PM7_LUMO_Energy_ev -3.767

PM7_COSMO_Area_square_ang 309.97

PM7_COSMO_Volue_cubic_ang 360.22

PM7_Electron_Affinity_ev 3.767

PM7_Ionization_Energy_ev 12.472

PM7_Energy_Gap_ev 8.705

PM7_Global_Hardness_ev 4.3525

PM7_Global_Softness_ev 0.22975301550832855

PM7_Chemical_Potential_ev -8.1195

PM7_Electronigativity_ev 8.1195

PM7_Back_Donation_Energy_ev -1.088125

PM7_Electrophilicity_ev 7.573380844342332

OPENEYE_Name 1-benzhydryl-4-methyl-piperazin-1-ium

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)C

Canonical_SMILES CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI 1/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/p+1/fC18H23N2/h20H/q+1

InChI_3D 1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/p+1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,18,19,20/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;s11s12;s13s14s17;s15s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s20;/rC:-2.6827,5.727,0;2.6159,5.2737,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;-1.3875,4.1894,0;1.0784,3.9785,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.0049,6.1094,0;2.9983,5.5958,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.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;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;

Duplicates DB01176_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p7.sdf

Formula	C₁₈H₂₃N₂
MW	267.39
InChIKey	UVKZSORBKUEBAZ-GJBDVZCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.1134
PSA	7.68
MR	92.4007
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.47784
PM7_Total_Energy_ev	-2886.59865
PM7_Electronic_Energy_ev	-22918.28642
PM7_Dipole_Debye	3.96918
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.472
PM7_LUMO_Energy_ev	-3.767
PM7_COSMO_Area_square_ang	309.97
PM7_COSMO_Volue_cubic_ang	360.22
PM7_Electron_Affinity_ev	3.767
PM7_Ionization_Energy_ev	12.472
PM7_Energy_Gap_ev	8.705
PM7_Global_Hardness_ev	4.3525
PM7_Global_Softness_ev	0.22975301550832855
PM7_Chemical_Potential_ev	-8.1195
PM7_Electronigativity_ev	8.1195
PM7_Back_Donation_Energy_ev	-1.088125
PM7_Electrophilicity_ev	7.573380844342332
OPENEYE_Name	1-benzhydryl-4-methyl-piperazin-1-ium
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)C
Canonical_SMILES	CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1
InChI	1/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/p+1/fC18H23N2/h20H/q+1
InChI_3D	1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/p+1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,18,19,20/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;;s11s12;s13s14s17;s15s16s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s20;/rC:-2.6827,5.727,0;2.6159,5.2737,0;-1.6988,5.9054,0;-3.0257,4.7876,0;2.7943,4.2897,0;1.6765,5.6166,0;-1.0511,5.1366,0;-2.3781,4.0188,0;2.0255,3.6421,0;.9077,4.969,0;-1.3875,4.1894,0;1.0784,3.9785,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-3.0049,6.1094,0;2.9983,5.5958,0;-1.5293,6.3758,0;-3.5181,4.7005,0;3.2647,4.1203,0;1.5895,6.109,0;-.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;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;-.6425,2.5289,0;1.1895,1.895,0;
Duplicates	DB01176_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01176_p7.sdf