CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35039_p0 (11441)

Formula C₃₀H₃₁N

MW 405.58

InChIKey ZKLIBSYZMKSRJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 7.93

logP 6.4032

PSA 3.24

MR 134.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.15731

PM7_Total_Energy_ev -4287.29456

PM7_Electronic_Energy_ev -42460.89059

PM7_Dipole_Debye 1.00956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 410.5

PM7_COSMO_Volue_cubic_ang 541.04

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.375

PM7_Electronigativity_ev 4.375

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 2.3560592072870508

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

SMILES C(#CCN1CCCCCC1)CC2(c3ccccc3-c4c2cccc4)Cc5ccccc5

Canonical_SMILES C1CCCN(CC1)CC#CCC1(Cc2ccccc2)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

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

AuxInfo 1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.5569,5.1938,0;.5452,4.1939,0;-4.16,6.7571,0;3.579,7.2535,0;.4298,10.2056,0;3.1528,6.3417,0;-.4578,9.7184,0;-3.7441,7.6666,0;-3.585,5.9389,0;3.0029,8.0814,0;1.2936,9.6786,0;2.1505,6.2579,0;-.4817,8.704,0;-2.7432,7.7588,0;-2.5841,6.0311,0;2.0035,7.99,0;1.2719,8.6719,0;1.5772,7.0783,0;.3843,8.1845,0;-2.158,6.9415,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5804,7.1937,0;.5687,6.1937,0;.5335,3.1939,0;-1.1623,7.0332,0;.5218,2.194,0;-4.6579,6.7113,0;4.0772,7.2961,0;.4413,10.7055,0;3.4386,5.9315,0;-.8851,9.9781,0;-4.0334,8.0744,0;-3.7949,5.4851,0;3.214,8.5346,0;1.7322,9.9186,0;1.9381,5.8052,0;-.9196,8.4628,0;-2.5353,8.2135,0;-2.2966,5.622,0;.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;.0687,6.1996,0;1.0686,6.1879,0;1.0335,3.1881,0;.0335,3.1998,0;-1.2081,7.5311,0;-1.1164,6.5353,0;

Duplicates ChEBI35039_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p0.sdf

Formula	C₃₀H₃₁N
MW	405.58
InChIKey	ZKLIBSYZMKSRJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	7.93
logP	6.4032
PSA	3.24
MR	134.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.15731
PM7_Total_Energy_ev	-4287.29456
PM7_Electronic_Energy_ev	-42460.89059
PM7_Dipole_Debye	1.00956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	410.5
PM7_COSMO_Volue_cubic_ang	541.04
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.375
PM7_Electronigativity_ev	4.375
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	2.3560592072870508
OPENEYE_Name	1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane
SMILES	C(#CCN1CCCCCC1)CC2(c3ccccc3-c4c2cccc4)Cc5ccccc5
Canonical_SMILES	C1CCCN(CC1)CC#CCC1(Cc2ccccc2)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
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
AuxInfo	1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.5569,5.1938,0;.5452,4.1939,0;-4.16,6.7571,0;3.579,7.2535,0;.4298,10.2056,0;3.1528,6.3417,0;-.4578,9.7184,0;-3.7441,7.6666,0;-3.585,5.9389,0;3.0029,8.0814,0;1.2936,9.6786,0;2.1505,6.2579,0;-.4817,8.704,0;-2.7432,7.7588,0;-2.5841,6.0311,0;2.0035,7.99,0;1.2719,8.6719,0;1.5772,7.0783,0;.3843,8.1845,0;-2.158,6.9415,0;;1.0058,-.0072,0;-.6197,.7929,0;1.6419,.7688,0;-.3849,1.7722,0;1.4246,1.748,0;.5804,7.1937,0;.5687,6.1937,0;.5335,3.1939,0;-1.1623,7.0332,0;.5218,2.194,0;-4.6579,6.7113,0;4.0772,7.2961,0;.4413,10.7055,0;3.4386,5.9315,0;-.8851,9.9781,0;-4.0334,8.0744,0;-3.7949,5.4851,0;3.214,8.5346,0;1.7322,9.9186,0;1.9381,5.8052,0;-.9196,8.4628,0;-2.5353,8.2135,0;-2.2966,5.622,0;.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;.0687,6.1996,0;1.0686,6.1879,0;1.0335,3.1881,0;.0335,3.1998,0;-1.2081,7.5311,0;-1.1164,6.5353,0;
Duplicates	ChEBI35039_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35039_p0.sdf