CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01429_p0 (1604)

Formula C₂₂H₃₀N₂

MW 322.49

InChIKey NZLBHDRPUJLHCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 4.3923

PSA 6.48

MR 104.533

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.78304

PM7_Total_Energy_ev -3479.0873

PM7_Electronic_Energy_ev -30353.18207

PM7_Dipole_Debye 2.56315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.862

PM7_LUMO_Energy_ev 0.277

PM7_COSMO_Area_square_ang 374.87

PM7_COSMO_Volue_cubic_ang 441.4

PM7_Electron_Affinity_ev -0.277

PM7_Ionization_Energy_ev 7.862

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -3.7925

PM7_Electronigativity_ev 3.7925

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 1.767177325224229

OPENEYE_Name ~{N},~{N}-diethyl-~{N}'-indan-2-yl-~{N}'-phenyl-propane-1,3-diamine

SMILES c1ccc(cc1)N(C2Cc3ccccc3C2)CCCN(CC)CC

Canonical_SMILES CCN(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

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

AuxInfo 1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.892,-.7644,0;;0,-1.0058,0;6.1509,-1.4358,0;6.6869,.2143,0;.868,.5079,0;.868,-1.5037,0;5.1948,-1.1253,0;5.7308,.5249,0;1.736,0,0;1.736,-1.0071,0;4.98,-.1433,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.6831,5.4165,0;1.2948,4.696,0;3.6129,2.1219,0;3.94,4.7473,0;2.2458,4.3871,0;3.8209,1.1437,0;3.4049,3.1,0;4.0289,.1656,0;3.1969,4.0781,0;7.3676,-.9189,0;-.4337,.2487,0;-.4327,-1.2564,0;6.2556,-1.9247,0;7.0589,.5484,0;.868,1.0079,0;.8677,-2.0037,0;4.8243,-1.461,0;5.6283,1.0142,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.0177,5.045,0;4.3485,5.788,0;5.0547,5.7511,0;1.4492,5.1715,0;1.1403,4.2205,0;.8192,4.8505,0;4.102,2.2258,0;3.1238,2.0179,0;3.6054,5.1189,0;4.2746,4.3758,0;2.0914,3.9115,0;2.4003,4.8626,0;4.31,1.2477,0;3.3318,1.0397,0;3.894,3.204,0;2.9159,2.996,0;

Duplicates DB01429_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p0.sdf

Formula	C₂₂H₃₀N₂
MW	322.49
InChIKey	NZLBHDRPUJLHCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	4.3923
PSA	6.48
MR	104.533
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.78304
PM7_Total_Energy_ev	-3479.0873
PM7_Electronic_Energy_ev	-30353.18207
PM7_Dipole_Debye	2.56315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.862
PM7_LUMO_Energy_ev	0.277
PM7_COSMO_Area_square_ang	374.87
PM7_COSMO_Volue_cubic_ang	441.4
PM7_Electron_Affinity_ev	-0.277
PM7_Ionization_Energy_ev	7.862
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-3.7925
PM7_Electronigativity_ev	3.7925
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	1.767177325224229
OPENEYE_Name	~{N},~{N}-diethyl-~{N}'-indan-2-yl-~{N}'-phenyl-propane-1,3-diamine
SMILES	c1ccc(cc1)N(C2Cc3ccccc3C2)CCCN(CC)CC
Canonical_SMILES	CCN(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
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
AuxInfo	1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.892,-.7644,0;;0,-1.0058,0;6.1509,-1.4358,0;6.6869,.2143,0;.868,.5079,0;.868,-1.5037,0;5.1948,-1.1253,0;5.7308,.5249,0;1.736,0,0;1.736,-1.0071,0;4.98,-.1433,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;4.6831,5.4165,0;1.2948,4.696,0;3.6129,2.1219,0;3.94,4.7473,0;2.2458,4.3871,0;3.8209,1.1437,0;3.4049,3.1,0;4.0289,.1656,0;3.1969,4.0781,0;7.3676,-.9189,0;-.4337,.2487,0;-.4327,-1.2564,0;6.2556,-1.9247,0;7.0589,.5484,0;.868,1.0079,0;.8677,-2.0037,0;4.8243,-1.461,0;5.6283,1.0142,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.0177,5.045,0;4.3485,5.788,0;5.0547,5.7511,0;1.4492,5.1715,0;1.1403,4.2205,0;.8192,4.8505,0;4.102,2.2258,0;3.1238,2.0179,0;3.6054,5.1189,0;4.2746,4.3758,0;2.0914,3.9115,0;2.4003,4.8626,0;4.31,1.2477,0;3.3318,1.0397,0;3.894,3.204,0;2.9159,2.996,0;
Duplicates	DB01429_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01429_p0.sdf