CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01429_p7 (1605)

Formula C₂₂H₃₁N₂

MW 323.5

InChIKey NZLBHDRPUJLHCE-YKXYPWMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 2.9752

PSA 7.68

MR 105.791

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.40983

PM7_Total_Energy_ev -3486.94112

PM7_Electronic_Energy_ev -32209.24332

PM7_Dipole_Debye 11.97966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.435

PM7_LUMO_Energy_ev -3.169

PM7_COSMO_Area_square_ang 346.82

PM7_COSMO_Volue_cubic_ang 434.97

PM7_Electron_Affinity_ev 3.169

PM7_Ionization_Energy_ev 11.435

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -7.302

PM7_Electronigativity_ev 7.302

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 6.450423905153642

OPENEYE_Name diethyl-[3-(~{N}-indan-2-ylanilino)propyl]ammonium

SMILES c1ccc(cc1)N(C2Cc3ccccc3C2)CCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC

InChI 1/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3/p+1/fC22H31N2/h23H/q+1

InChI_3D 1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3/p+1

AuxInfo 1/1/N:16,17,19,20,1,4,5,2,3,18,6,7,8,9,22,21,13,14,10,11,12,15,24,23/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s13s14;;;;s16;s17;s18;s18;s12s15s21;s19s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:3.9601,3.612,0;;0,-1.0058,0;3.215,2.945,0;4.9121,3.3059,0;.868,.5079,0;.868,-1.5037,0;3.4241,1.9618,0;5.1211,2.3226,0;1.736,0,0;1.736,-1.0071,0;4.3782,1.6456,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;7.7727,-2.4704,0;10.2927,-1.1862,0;6.4884,.0496,0;8.0816,-1.5194,0;9.3416,-.8772,0;5.5373,.3585,0;7.4395,-.2593,0;4.5862,.6675,0;8.3905,-.5683,0;3.8561,4.1011,0;-.4337,.2487,0;-.4327,-1.2564,0;2.7397,3.1002,0;5.2831,3.641,0;.868,1.0079,0;.8677,-2.0037,0;3.0516,1.6283,0;5.5971,2.1696,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;7.2971,-2.316,0;8.2482,-2.6249,0;7.6182,-2.946,0;10.1382,-1.6617,0;10.4472,-.7106,0;10.7682,-1.3406,0;6.3339,-.4259,0;6.6428,.5251,0;8.5571,-1.6738,0;7.6061,-1.3649,0;9.1871,-1.3528,0;9.4961,-.4017,0;5.6918,.8341,0;5.3828,-.117,0;7.285,-.7349,0;7.5939,.2162,0;8.545,-.0927,0;

Duplicates DB01429_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p7.sdf

Formula	C₂₂H₃₁N₂
MW	323.5
InChIKey	NZLBHDRPUJLHCE-YKXYPWMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	2.9752
PSA	7.68
MR	105.791
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.40983
PM7_Total_Energy_ev	-3486.94112
PM7_Electronic_Energy_ev	-32209.24332
PM7_Dipole_Debye	11.97966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.435
PM7_LUMO_Energy_ev	-3.169
PM7_COSMO_Area_square_ang	346.82
PM7_COSMO_Volue_cubic_ang	434.97
PM7_Electron_Affinity_ev	3.169
PM7_Ionization_Energy_ev	11.435
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-7.302
PM7_Electronigativity_ev	7.302
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	6.450423905153642
OPENEYE_Name	diethyl-[3-(~{N}-indan-2-ylanilino)propyl]ammonium
SMILES	c1ccc(cc1)N(C2Cc3ccccc3C2)CCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC
InChI	1/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3/p+1/fC22H31N2/h23H/q+1
InChI_3D	1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3/p+1
AuxInfo	1/1/N:16,17,19,20,1,4,5,2,3,18,6,7,8,9,22,21,13,14,10,11,12,15,24,23/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s10;s11;s13s14;;;;s16;s17;s18;s18;s12s15s21;s19s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:3.9601,3.612,0;;0,-1.0058,0;3.215,2.945,0;4.9121,3.3059,0;.868,.5079,0;.868,-1.5037,0;3.4241,1.9618,0;5.1211,2.3226,0;1.736,0,0;1.736,-1.0071,0;4.3782,1.6456,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;7.7727,-2.4704,0;10.2927,-1.1862,0;6.4884,.0496,0;8.0816,-1.5194,0;9.3416,-.8772,0;5.5373,.3585,0;7.4395,-.2593,0;4.5862,.6675,0;8.3905,-.5683,0;3.8561,4.1011,0;-.4337,.2487,0;-.4327,-1.2564,0;2.7397,3.1002,0;5.2831,3.641,0;.868,1.0079,0;.8677,-2.0037,0;3.0516,1.6283,0;5.5971,2.1696,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;7.2971,-2.316,0;8.2482,-2.6249,0;7.6182,-2.946,0;10.1382,-1.6617,0;10.4472,-.7106,0;10.7682,-1.3406,0;6.3339,-.4259,0;6.6428,.5251,0;8.5571,-1.6738,0;7.6061,-1.3649,0;9.1871,-1.3528,0;9.4961,-.4017,0;5.6918,.8341,0;5.3828,-.117,0;7.285,-.7349,0;7.5939,.2162,0;8.545,-.0927,0;
Duplicates	DB01429_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p7.sdf