CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00941 (1103)

Formula C₃₆H₄₂N₂

MW 502.74

InChIKey HDZAQYPYABGTCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.3

logP 8.2396

PSA 0

MR 160.483

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 416.64504

PM7_Total_Energy_ev -5345.64042

PM7_Electronic_Energy_ev -55066.95718

PM7_Dipole_Debye 1.55355

PM7_Point_Group C2

PM7_HOMO_Energy_ev -13.357

PM7_LUMO_Energy_ev -5.575

PM7_COSMO_Area_square_ang 542.3

PM7_COSMO_Volue_cubic_ang 669.73

PM7_Electron_Affinity_ev 5.575

PM7_Ionization_Energy_ev 13.357

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -9.466

PM7_Electronigativity_ev 9.466

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 11.514412233359034

OPENEYE_Name 9~{H}-fluoren-9-yl-[6-[9~{H}-fluoren-9-yl(dimethyl)ammonio]hexyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)-c3ccccc3C2[N+](C)(C)CCCCCC[N+](C4c5ccccc5-c6c4cccc6)(C)C

Canonical_SMILES C[N+](C1c2ccccc2c2c1cccc2)(CCCCCC[N+](C1c2ccccc2c2c1cccc2)(C)C)C

InChI 1/C36H42N2/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3/q+2

InChI_3D 1S/C36H42N2/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3/q+2

AuxInfo 1/0/N:27,28,29,30,31,32,1,2,3,4,5,6,7,8,33,34,9,10,11,12,13,14,15,16,35,36,17,18,19,20,21,22,23,24,25,26,37,38/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28,29,30)(31,32,33,34)(35,36)(37,38)/CRV:37+1,38+1/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;s5;s6;s7;s8;d9;d10s17;d11;d12s19;d13s17;d14s18;d15s19;d16s20;s21s22;s23s24;;;;;;s31;s31;s32;s33;s34;s25s27s28s35;s26s29s30s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:.3065,-.9587,0;4.6229,-.9863,0;-2.4145,10.9919,0;-6.7309,11.0195,0;;4.9434,-.0258,0;-2.108,10.0332,0;-7.0514,10.059,0;1.2916,-1.175,0;3.631,-1.1862,0;-3.3996,11.2082,0;-5.739,11.2194,0;.6786,.7423,0;4.2719,.7349,0;-2.7866,9.2909,0;-6.3799,9.2983,0;1.9631,-.4291,0;2.9631,-.4326,0;-4.0711,10.4623,0;-5.0711,10.4658,0;1.6566,.5296,0;3.2835,.528,0;-3.7646,9.5036,0;-5.3915,9.5052,0;2.4666,1.122,0;-4.5746,8.9112,0;.5512,1.7496,0;2.0349,3.0908,0;-2.6592,8.2836,0;-4.1429,6.9424,0;-.7187,4.6457,0;-1.3893,5.3875,0;-.0481,3.9039,0;-2.0599,6.1293,0;.6225,3.162,0;-2.7305,6.8712,0;1.2931,2.4202,0;-3.4011,7.613,0;-.0302,-1.3284,0;4.954,-1.3609,0;-2.0778,11.3615,0;-7.062,11.3941,0;-.4884,.107,0;5.4334,.0738,0;-1.6196,9.9262,0;-7.5414,9.9594,0;1.4445,-1.651,0;3.4721,-1.6603,0;-3.5525,11.6842,0;-5.5801,11.6935,0;.527,1.2188,0;4.4295,1.2094,0;-2.635,8.8144,0;-6.5375,8.8238,0;2.8009,1.4938,0;-4.9089,8.5394,0;.8865,1.3787,0;.2159,2.1205,0;.1803,1.4143,0;1.6996,3.4617,0;2.3702,2.7199,0;2.4058,3.4261,0;-2.9945,8.6545,0;-2.3239,7.9127,0;-2.2883,8.6189,0;-3.8076,6.5715,0;-4.4782,7.3133,0;-4.5138,6.6071,0;-1.0896,4.3104,0;-.3478,4.981,0;-1.7602,5.0522,0;-1.0184,5.7228,0;.3228,4.2391,0;-.419,3.5686,0;-2.4308,5.794,0;-1.689,6.4646,0;.9934,3.4973,0;.2516,2.8267,0;-3.1014,6.5359,0;-2.3596,7.2065,0;

Duplicates DB00941

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00941.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00941.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00941.sdf

Formula	C₃₆H₄₂N₂
MW	502.74
InChIKey	HDZAQYPYABGTCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.3
logP	8.2396
PSA	0
MR	160.483
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	416.64504
PM7_Total_Energy_ev	-5345.64042
PM7_Electronic_Energy_ev	-55066.95718
PM7_Dipole_Debye	1.55355
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-13.357
PM7_LUMO_Energy_ev	-5.575
PM7_COSMO_Area_square_ang	542.3
PM7_COSMO_Volue_cubic_ang	669.73
PM7_Electron_Affinity_ev	5.575
PM7_Ionization_Energy_ev	13.357
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-9.466
PM7_Electronigativity_ev	9.466
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	11.514412233359034
OPENEYE_Name	9~{H}-fluoren-9-yl-[6-[9~{H}-fluoren-9-yl(dimethyl)ammonio]hexyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)-c3ccccc3C2[N+](C)(C)CCCCCC[N+](C4c5ccccc5-c6c4cccc6)(C)C
Canonical_SMILES	C[N+](C1c2ccccc2c2c1cccc2)(CCCCCC[N+](C1c2ccccc2c2c1cccc2)(C)C)C
InChI	1/C36H42N2/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3/q+2
InChI_3D	1S/C36H42N2/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3/q+2
AuxInfo	1/0/N:27,28,29,30,31,32,1,2,3,4,5,6,7,8,33,34,9,10,11,12,13,14,15,16,35,36,17,18,19,20,21,22,23,24,25,26,37,38/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28,29,30)(31,32,33,34)(35,36)(37,38)/CRV:37+1,38+1/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;s5;s6;s7;s8;d9;d10s17;d11;d12s19;d13s17;d14s18;d15s19;d16s20;s21s22;s23s24;;;;;;s31;s31;s32;s33;s34;s25s27s28s35;s26s29s30s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:.3065,-.9587,0;4.6229,-.9863,0;-2.4145,10.9919,0;-6.7309,11.0195,0;;4.9434,-.0258,0;-2.108,10.0332,0;-7.0514,10.059,0;1.2916,-1.175,0;3.631,-1.1862,0;-3.3996,11.2082,0;-5.739,11.2194,0;.6786,.7423,0;4.2719,.7349,0;-2.7866,9.2909,0;-6.3799,9.2983,0;1.9631,-.4291,0;2.9631,-.4326,0;-4.0711,10.4623,0;-5.0711,10.4658,0;1.6566,.5296,0;3.2835,.528,0;-3.7646,9.5036,0;-5.3915,9.5052,0;2.4666,1.122,0;-4.5746,8.9112,0;.5512,1.7496,0;2.0349,3.0908,0;-2.6592,8.2836,0;-4.1429,6.9424,0;-.7187,4.6457,0;-1.3893,5.3875,0;-.0481,3.9039,0;-2.0599,6.1293,0;.6225,3.162,0;-2.7305,6.8712,0;1.2931,2.4202,0;-3.4011,7.613,0;-.0302,-1.3284,0;4.954,-1.3609,0;-2.0778,11.3615,0;-7.062,11.3941,0;-.4884,.107,0;5.4334,.0738,0;-1.6196,9.9262,0;-7.5414,9.9594,0;1.4445,-1.651,0;3.4721,-1.6603,0;-3.5525,11.6842,0;-5.5801,11.6935,0;.527,1.2188,0;4.4295,1.2094,0;-2.635,8.8144,0;-6.5375,8.8238,0;2.8009,1.4938,0;-4.9089,8.5394,0;.8865,1.3787,0;.2159,2.1205,0;.1803,1.4143,0;1.6996,3.4617,0;2.3702,2.7199,0;2.4058,3.4261,0;-2.9945,8.6545,0;-2.3239,7.9127,0;-2.2883,8.6189,0;-3.8076,6.5715,0;-4.4782,7.3133,0;-4.5138,6.6071,0;-1.0896,4.3104,0;-.3478,4.981,0;-1.7602,5.0522,0;-1.0184,5.7228,0;.3228,4.2391,0;-.419,3.5686,0;-2.4308,5.794,0;-1.689,6.4646,0;.9934,3.4973,0;.2516,2.8267,0;-3.1014,6.5359,0;-2.3596,7.2065,0;
Duplicates	DB00941
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00941.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00941.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00941.sdf