CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27965_p0 (7948)

Formula C₂₄H₄₀N₂

MW 356.59

InChIKey GPLGAQQQNWMVMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.7475

PSA 6.48

MR 115.625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.56556

PM7_Total_Energy_ev -3860.75623

PM7_Electronic_Energy_ev -38803.3617

PM7_Dipole_Debye 2.31937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev 1.379

PM7_COSMO_Area_square_ang 385.29

PM7_COSMO_Volue_cubic_ang 487.38

PM7_Electron_Affinity_ev -1.379

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 9.818

PM7_Global_Hardness_ev 4.909

PM7_Global_Softness_ev 0.20370747606437156

PM7_Chemical_Potential_ev -3.53

PM7_Electronigativity_ev 3.53

PM7_Back_Donation_Energy_ev -1.22725

PM7_Electrophilicity_ev 1.2691892442452637

OPENEYE_Name (1~{R},2~{S},5~{S},6~{S},7~{S},9~{R},12~{S},13~{R},16~{S})-~{N},~{N},6,7,13-pentamethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-amine

SMILES C1=C2CC(CCC2(C3CCC45CN(C(C4CCC5C3C1)C)C)C)N(C)C

Canonical_SMILES CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C

InChI 1/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3

InChI_3D 1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1

AuxInfo 1/0/N:20,21,23,24,22,1,3,6,5,8,7,9,10,4,11,17,2,16,12,15,13,14,18,19,26,25/E:(3,4)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s8;s7;;s3;s7s12;s5s12;s6;s4s8;s15;s2s9s13;s10s11s14s15;s17;s18;;;;s11s17s22;s16s23s24;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:2.6013,-.5162,0;1.7368,-.0103,0;3.4771,-.0204,0;.8635,-.5043,0;5.3118,1.1476,0;5.9178,1.9542,0;2.6207,2.5059,0;.005,1.0056,0;.8737,1.5069,0;3.5049,2.9997,0;3.7959,3.31,0;3.4821,.982,0;2.6131,1.4981,0;4.3575,1.4749,0;5.3382,2.7778,0;;5.3564,3.7861,0;1.7427,.9969,0;4.3738,2.4836,0;7.0932,3.5718,0;.8734,.5025,0;3.8924,5.7888,0;-2.3685,-.4504,0;-2.0592,1.2538,0;4.4031,4.115,0;-1.7219,.3125,0;2.5977,-1.0162,0;3.97,.0634,0;3.6447,-.4915,0;1.182,-.8897,0;.5397,-.8853,0;5.7407,.8907,0;5.1011,.6942,0;6.2945,2.283,0;6.2841,1.6138,0;2.1275,2.4239,0;2.4554,2.9778,0;-.4877,.9204,0;-.1652,1.4758,0;.5533,1.8907,0;1.1969,1.8884,0;3.1888,3.3871,0;3.8312,3.3785,0;3.4184,2.9822,0;3.4304,3.6512,0;3.0469,.7358,0;3.0486,1.7438,0;4.403,.977,0;5.8162,2.9244,0;-.1733,-.469,0;5.4692,4.2732,0;7.1545,4.068,0;7.032,3.0755,0;7.5895,3.5106,0;1.1206,.0679,0;.6263,.9372,0;.4388,.2553,0;3.4141,5.6429,0;4.3706,5.9347,0;3.7464,6.267,0;-1.9871,-.7737,0;-2.7499,-.1271,0;-2.6918,-.8318,0;-2.5299,1.0852,0;-1.5885,1.4225,0;-2.2279,1.7245,0;

Duplicates ChEBI27965_p0;ChEBI95174_s0_p0;ChEBI192419_m3_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p0.sdf

Formula	C₂₄H₄₀N₂
MW	356.59
InChIKey	GPLGAQQQNWMVMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.7475
PSA	6.48
MR	115.625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.56556
PM7_Total_Energy_ev	-3860.75623
PM7_Electronic_Energy_ev	-38803.3617
PM7_Dipole_Debye	2.31937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	1.379
PM7_COSMO_Area_square_ang	385.29
PM7_COSMO_Volue_cubic_ang	487.38
PM7_Electron_Affinity_ev	-1.379
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	9.818
PM7_Global_Hardness_ev	4.909
PM7_Global_Softness_ev	0.20370747606437156
PM7_Chemical_Potential_ev	-3.53
PM7_Electronigativity_ev	3.53
PM7_Back_Donation_Energy_ev	-1.22725
PM7_Electrophilicity_ev	1.2691892442452637
OPENEYE_Name	(1~{R},2~{S},5~{S},6~{S},7~{S},9~{R},12~{S},13~{R},16~{S})-~{N},~{N},6,7,13-pentamethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-amine
SMILES	C1=C2CC(CCC2(C3CCC45CN(C(C4CCC5C3C1)C)C)C)N(C)C
Canonical_SMILES	CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C
InChI	1/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3
InChI_3D	1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1
AuxInfo	1/0/N:20,21,23,24,22,1,3,6,5,8,7,9,10,4,11,17,2,16,12,15,13,14,18,19,26,25/E:(3,4)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s8;s7;;s3;s7s12;s5s12;s6;s4s8;s15;s2s9s13;s10s11s14s15;s17;s18;;;;s11s17s22;s16s23s24;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:2.6013,-.5162,0;1.7368,-.0103,0;3.4771,-.0204,0;.8635,-.5043,0;5.3118,1.1476,0;5.9178,1.9542,0;2.6207,2.5059,0;.005,1.0056,0;.8737,1.5069,0;3.5049,2.9997,0;3.7959,3.31,0;3.4821,.982,0;2.6131,1.4981,0;4.3575,1.4749,0;5.3382,2.7778,0;;5.3564,3.7861,0;1.7427,.9969,0;4.3738,2.4836,0;7.0932,3.5718,0;.8734,.5025,0;3.8924,5.7888,0;-2.3685,-.4504,0;-2.0592,1.2538,0;4.4031,4.115,0;-1.7219,.3125,0;2.5977,-1.0162,0;3.97,.0634,0;3.6447,-.4915,0;1.182,-.8897,0;.5397,-.8853,0;5.7407,.8907,0;5.1011,.6942,0;6.2945,2.283,0;6.2841,1.6138,0;2.1275,2.4239,0;2.4554,2.9778,0;-.4877,.9204,0;-.1652,1.4758,0;.5533,1.8907,0;1.1969,1.8884,0;3.1888,3.3871,0;3.8312,3.3785,0;3.4184,2.9822,0;3.4304,3.6512,0;3.0469,.7358,0;3.0486,1.7438,0;4.403,.977,0;5.8162,2.9244,0;-.1733,-.469,0;5.4692,4.2732,0;7.1545,4.068,0;7.032,3.0755,0;7.5895,3.5106,0;1.1206,.0679,0;.6263,.9372,0;.4388,.2553,0;3.4141,5.6429,0;4.3706,5.9347,0;3.7464,6.267,0;-1.9871,-.7737,0;-2.7499,-.1271,0;-2.6918,-.8318,0;-2.5299,1.0852,0;-1.5885,1.4225,0;-2.2279,1.7245,0;
Duplicates	ChEBI27965_p0;ChEBI95174_s0_p0;ChEBI192419_m3_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27965_p0.sdf