CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35039_p7 (11442)

Formula C₃₀H₃₂N

MW 406.59

InChIKey ZKLIBSYZMKSRJE-IMGDQBFXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.93

logP 6.6174

PSA 4.44

MR 135.958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 242.67003

PM7_Total_Energy_ev -4295.14027

PM7_Electronic_Energy_ev -44279.85838

PM7_Dipole_Debye 14.044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.255

PM7_LUMO_Energy_ev -3.421

PM7_COSMO_Area_square_ang 394.74

PM7_COSMO_Volue_cubic_ang 551.65

PM7_Electron_Affinity_ev 3.421

PM7_Ionization_Energy_ev 11.255

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -7.338

PM7_Electronigativity_ev 7.338

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 6.873403625223386

OPENEYE_Name 1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepan-1-ium

SMILES C(#CC[NH+]1CCCCCC1)CC2(c3ccccc3-c4c2cccc4)Cc5ccccc5

Canonical_SMILES c1ccc(cc1)CC1(CC#CC[NH+]2CCCCCC2)c2ccccc2c2c1cccc2

InChI 1/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2/p+1/fC30H32N/h31H/q+1

InChI_3D 1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2/p+1

AuxInfo 1/1/N:21,22,3,8,9,4,5,6,7,1,23,24,2,14,15,10,11,12,13,28,25,26,29,30,20,16,17,18,19,27,31/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(21,22)(26,27)(28,29)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;d5;d3;s3;s4;s5;s6;s7;s8;d9;d10;d11s16;d12s16;d13s17;d14s15;;s21;s21;s22;s23;s24;s18s19;s1s27;s2;s20s27;s25s26s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s29;s30;s30;s31;/rC:-1.7801,5.1543,0;-1.1663,4.3649,0;-6.4437,3.4382,0;-.6997,8.6483,0;-5.0022,8.9953,0;-.465,7.6696,0;-5.3929,8.0611,0;-6.685,4.4087,0;-5.4841,3.1565,0;-1.6661,8.9369,0;-3.9982,9.1212,0;-1.1967,6.9795,0;-4.7796,7.2528,0;-5.9595,5.1044,0;-4.7586,3.8522,0;-2.3909,8.2428,0;-3.3879,8.3203,0;-2.1562,7.264,0;-3.7786,7.386,0;-4.9927,4.8297,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-3.0079,6.7332,0;-2.394,5.9437,0;-.5524,3.5755,0;-4.2709,5.5219,0;.5218,2.194,0;-6.8045,3.0921,0;-.3366,8.992,0;-5.3047,9.3934,0;.0142,7.5267,0;-5.8889,7.998,0;-7.1654,4.5475,0;-5.3656,2.6707,0;-1.7834,9.423,0;-3.8047,9.5822,0;-1.0807,6.4931,0;-4.9718,6.7913,0;-6.0802,5.5897,0;-4.2789,3.7113,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-2.7887,5.6368,0;-1.9993,6.2507,0;-.1577,3.8824,0;-.9472,3.2686,0;-4.617,5.8828,0;-3.9248,5.161,0;.8379,2.5814,0;

Duplicates ChEBI35039_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p7.sdf

Formula	C₃₀H₃₂N
MW	406.59
InChIKey	ZKLIBSYZMKSRJE-IMGDQBFXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.93
logP	6.6174
PSA	4.44
MR	135.958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	242.67003
PM7_Total_Energy_ev	-4295.14027
PM7_Electronic_Energy_ev	-44279.85838
PM7_Dipole_Debye	14.044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.255
PM7_LUMO_Energy_ev	-3.421
PM7_COSMO_Area_square_ang	394.74
PM7_COSMO_Volue_cubic_ang	551.65
PM7_Electron_Affinity_ev	3.421
PM7_Ionization_Energy_ev	11.255
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-7.338
PM7_Electronigativity_ev	7.338
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	6.873403625223386
OPENEYE_Name	1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepan-1-ium
SMILES	C(#CC[NH+]1CCCCCC1)CC2(c3ccccc3-c4c2cccc4)Cc5ccccc5
Canonical_SMILES	c1ccc(cc1)CC1(CC#CC[NH+]2CCCCCC2)c2ccccc2c2c1cccc2
InChI	1/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2/p+1/fC30H32N/h31H/q+1
InChI_3D	1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2/p+1
AuxInfo	1/1/N:21,22,3,8,9,4,5,6,7,1,23,24,2,14,15,10,11,12,13,28,25,26,29,30,20,16,17,18,19,27,31/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(16,17)(18,19)(21,22)(26,27)(28,29)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;;d4;d5;d3;s3;s4;s5;s6;s7;s8;d9;d10;d11s16;d12s16;d13s17;d14s15;;s21;s21;s22;s23;s24;s18s19;s1s27;s2;s20s27;s25s26s29;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s28;s29;s29;s30;s30;s31;/rC:-1.7801,5.1543,0;-1.1663,4.3649,0;-6.4437,3.4382,0;-.6997,8.6483,0;-5.0022,8.9953,0;-.465,7.6696,0;-5.3929,8.0611,0;-6.685,4.4087,0;-5.4841,3.1565,0;-1.6661,8.9369,0;-3.9982,9.1212,0;-1.1967,6.9795,0;-4.7796,7.2528,0;-5.9595,5.1044,0;-4.7586,3.8522,0;-2.3909,8.2428,0;-3.3879,8.3203,0;-2.1562,7.264,0;-3.7786,7.386,0;-4.9927,4.8297,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;-3.0079,6.7332,0;-2.394,5.9437,0;-.5524,3.5755,0;-4.2709,5.5219,0;.5218,2.194,0;-6.8045,3.0921,0;-.3366,8.992,0;-5.3047,9.3934,0;.0142,7.5267,0;-5.8889,7.998,0;-7.1654,4.5475,0;-5.3656,2.6707,0;-1.7834,9.423,0;-3.8047,9.5822,0;-1.0807,6.4931,0;-4.9718,6.7913,0;-6.0802,5.5897,0;-4.2789,3.7113,0;.1073,-.4883,0;-.4524,-.2129,0;1.4538,-.2292,0;.89,-.4936,0;-.9354,.4052,0;-1.0679,1.0146,0;2.0942,.9819,0;1.9493,.3745,0;-.8849,1.7781,0;-.49,2.261,0;1.5401,2.2345,0;1.9246,1.7443,0;-2.7887,5.6368,0;-1.9993,6.2507,0;-.1577,3.8824,0;-.9472,3.2686,0;-4.617,5.8828,0;-3.9248,5.161,0;.8379,2.5814,0;
Duplicates	ChEBI35039_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p7.sdf