CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11501_s0_p0 (9236)

Formula C₂₅H₃₈N₂O

MW 382.59

InChIKey FGGFIMIICGZCCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.83

logP 7.1262

PSA 36.32

MR 124.384

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.6058

PM7_Total_Energy_ev -4251.64029

PM7_Electronic_Energy_ev -38552.66735

PM7_Dipole_Debye 4.94199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 466.66

PM7_COSMO_Volue_cubic_ang 525.18

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 2.6629364932664377

OPENEYE_Name ~{N},~{N}-dibutyl-4-hexoxy-naphthalene-1-carboxamidine

SMILES c1ccc2c(c1)c(ccc2OCCCCCC)C(=N)N(CCCC)CCCC

Canonical_SMILES CCCCCCOc1ccc(c2c1cccc2)C(=N)N(CCCC)CCCC

InChI 1/C25H38N2O/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3

InChI_3D 1S/C25H38N2O/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3/b26-25+

AuxInfo 1/0/N:12,13,14,15,16,17,18,20,21,19,1,2,22,3,4,5,6,23,24,25,7,8,9,10,11,26,27,28/E:(2,3)(5,6)(8,9)(18,19)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;;;;s12;s13;s14;s15;s18;s16;s17;s19;s20;s21;s22;w11;s11s23s24;s10s25;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6036,-2.2489,0;-2.6056,5.4985,0;3.4691,-6.749,0;6.9339,-.7494,0;-1.7383,5.0008,0;3.4692,-5.749,0;6.0678,-1.2493,0;-.8709,4.5031,0;-.0035,4.0054,0;3.4693,-4.749,0;5.2017,-1.7492,0;.8638,3.5078,0;3.4694,-3.749,0;4.3356,-2.2491,0;1.7312,3.0101,0;1.7375,-2.7488,0;3.4696,-2.749,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;-2.3568,5.9322,0;-2.8545,5.0648,0;-3.0393,5.7473,0;3.9691,-6.7491,0;2.9691,-6.7489,0;3.469,-7.249,0;7.1838,-1.1825,0;6.6839,-.3164,0;7.3669,-.4995,0;-1.9871,4.5671,0;-1.4894,5.4345,0;2.9692,-5.7489,0;3.9692,-5.7491,0;5.8179,-.8163,0;6.3178,-1.6824,0;-1.1197,4.0695,0;-.6221,4.9368,0;.2453,4.4391,0;-.2524,3.5718,0;2.9693,-4.7489,0;3.9693,-4.7491,0;4.9518,-1.3162,0;5.4517,-2.1822,0;1.1127,3.9414,0;.615,3.0741,0;3.9694,-3.7491,0;2.9694,-3.7489,0;4.0857,-1.8161,0;4.5856,-2.6821,0;1.98,3.4438,0;1.4823,2.5764,0;1.7374,-3.2488,0;

Duplicates DB11501_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11501_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11501_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11501_s0_p0.sdf

Formula	C₂₅H₃₈N₂O
MW	382.59
InChIKey	FGGFIMIICGZCCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.83
logP	7.1262
PSA	36.32
MR	124.384
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.6058
PM7_Total_Energy_ev	-4251.64029
PM7_Electronic_Energy_ev	-38552.66735
PM7_Dipole_Debye	4.94199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	466.66
PM7_COSMO_Volue_cubic_ang	525.18
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	2.6629364932664377
OPENEYE_Name	~{N},~{N}-dibutyl-4-hexoxy-naphthalene-1-carboxamidine
SMILES	c1ccc2c(c1)c(ccc2OCCCCCC)C(=N)N(CCCC)CCCC
Canonical_SMILES	CCCCCCOc1ccc(c2c1cccc2)C(=N)N(CCCC)CCCC
InChI	1/C25H38N2O/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3
InChI_3D	1S/C25H38N2O/c1-4-7-10-13-20-28-24-17-16-23(21-14-11-12-15-22(21)24)25(26)27(18-8-5-2)19-9-6-3/h11-12,14-17,26H,4-10,13,18-20H2,1-3H3/b26-25+
AuxInfo	1/0/N:12,13,14,15,16,17,18,20,21,19,1,2,22,3,4,5,6,23,24,25,7,8,9,10,11,26,27,28/E:(2,3)(5,6)(8,9)(18,19)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;s9;;;;s12;s13;s14;s15;s18;s16;s17;s19;s20;s21;s22;w11;s11s23s24;s10s25;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;2.6036,-2.2489,0;-2.6056,5.4985,0;3.4691,-6.749,0;6.9339,-.7494,0;-1.7383,5.0008,0;3.4692,-5.749,0;6.0678,-1.2493,0;-.8709,4.5031,0;-.0035,4.0054,0;3.4693,-4.749,0;5.2017,-1.7492,0;.8638,3.5078,0;3.4694,-3.749,0;4.3356,-2.2491,0;1.7312,3.0101,0;1.7375,-2.7488,0;3.4696,-2.749,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;-2.3568,5.9322,0;-2.8545,5.0648,0;-3.0393,5.7473,0;3.9691,-6.7491,0;2.9691,-6.7489,0;3.469,-7.249,0;7.1838,-1.1825,0;6.6839,-.3164,0;7.3669,-.4995,0;-1.9871,4.5671,0;-1.4894,5.4345,0;2.9692,-5.7489,0;3.9692,-5.7491,0;5.8179,-.8163,0;6.3178,-1.6824,0;-1.1197,4.0695,0;-.6221,4.9368,0;.2453,4.4391,0;-.2524,3.5718,0;2.9693,-4.7489,0;3.9693,-4.7491,0;4.9518,-1.3162,0;5.4517,-2.1822,0;1.1127,3.9414,0;.615,3.0741,0;3.9694,-3.7491,0;2.9694,-3.7489,0;4.0857,-1.8161,0;4.5856,-2.6821,0;1.98,3.4438,0;1.4823,2.5764,0;1.7374,-3.2488,0;
Duplicates	DB11501_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11501_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11501_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11501_s0_p0.sdf