CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4029_p0 (1629)

Formula C₂₇H₄₈N₂

MW 400.69

InChIKey PLKVWYPBRRRIQG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.55

logP 6.3545

PSA 15.27

MR 125.731

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.0926

PM7_Total_Energy_ev -4337.14163

PM7_Electronic_Energy_ev -47873.32847

PM7_Dipole_Debye 3.11492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev 2.746

PM7_COSMO_Area_square_ang 419.12

PM7_COSMO_Volue_cubic_ang 562.55

PM7_Electron_Affinity_ev -2.746

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 11.18

PM7_Global_Hardness_ev 5.59

PM7_Global_Softness_ev 0.17889087656529518

PM7_Chemical_Potential_ev -2.844

PM7_Electronigativity_ev 2.844

PM7_Back_Donation_Energy_ev -1.3975

PM7_Electrophilicity_ev 0.7234647584973166

OPENEYE_Name (1~{S},3~{R},6~{S},8~{R},11~{S},12~{S},15~{S},16~{R})-15-[(1~{S})-1-(dimethylamino)ethyl]-~{N},7,7,12,16-pentamethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-amine

SMILES C1CC2C3(CCC(C2(C)C)NC)CC34C1C5(CCC(C5(CC4)C)C(C)N(C)C)C

Canonical_SMILES CN[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](N(C)C)C)C

InChI 1/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3

InChI_3D 1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1

AuxInfo 1/0/N:23,21,22,20,19,24,25,26,2,1,3,4,7,5,8,6,9,27,12,11,10,13,18,17,16,15,14,28,29/E:(2,3)(7,8)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;;s3;s6;;s1;s2;s3;s4;s6s9s10;s5s9s11s14;s7s10;s8s12s16;s11s13;s16;s17;s18;s18;;;;;s12s23;s13s24;s25s26s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;3.4883,2.001,0;5.162,1.9145,0;1.9837,-1.8538,0;-.2653,-1.8407,0;4.1892,5.3246,0;-2.3685,-.4504,0;6.3184,4.2299,0;5.614,5.8122,0;4.5958,4.4111,0;-1.7219,.3125,0;5.5094,4.8177,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;-.1734,-.469,0;3.7395,2.4334,0;3.2372,1.5687,0;3.056,2.2522,0;4.8681,1.51,0;5.4559,2.319,0;5.5665,1.6205,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.1159,-2.1642,0;-.6466,-1.5172,0;-.5889,-2.2219,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;-1.9871,-.7737,0;-2.6918,-.8318,0;-2.7499,-.1271,0;6.0245,3.8254,0;6.6123,4.6344,0;6.7229,3.936,0;6.1113,5.7599,0;5.1168,5.8645,0;5.6663,6.3095,0;4.139,4.2077,0;-1.8905,.7832,0;

Duplicates ChEBI4029_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p0.sdf

Formula	C₂₇H₄₈N₂
MW	400.69
InChIKey	PLKVWYPBRRRIQG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.55
logP	6.3545
PSA	15.27
MR	125.731
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.0926
PM7_Total_Energy_ev	-4337.14163
PM7_Electronic_Energy_ev	-47873.32847
PM7_Dipole_Debye	3.11492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	2.746
PM7_COSMO_Area_square_ang	419.12
PM7_COSMO_Volue_cubic_ang	562.55
PM7_Electron_Affinity_ev	-2.746
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	11.18
PM7_Global_Hardness_ev	5.59
PM7_Global_Softness_ev	0.17889087656529518
PM7_Chemical_Potential_ev	-2.844
PM7_Electronigativity_ev	2.844
PM7_Back_Donation_Energy_ev	-1.3975
PM7_Electrophilicity_ev	0.7234647584973166
OPENEYE_Name	(1~{S},3~{R},6~{S},8~{R},11~{S},12~{S},15~{S},16~{R})-15-[(1~{S})-1-(dimethylamino)ethyl]-~{N},7,7,12,16-pentamethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-amine
SMILES	C1CC2C3(CCC(C2(C)C)NC)CC34C1C5(CCC(C5(CC4)C)C(C)N(C)C)C
Canonical_SMILES	CN[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](N(C)C)C)C
InChI	1/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3
InChI_3D	1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1
AuxInfo	1/0/N:23,21,22,20,19,24,25,26,2,1,3,4,7,5,8,6,9,27,12,11,10,13,18,17,16,15,14,28,29/E:(2,3)(7,8)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;;s3;s6;;s1;s2;s3;s4;s6s9s10;s5s9s11s14;s7s10;s8s12s16;s11s13;s16;s17;s18;s18;;;;;s12s23;s13s24;s25s26s27;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;3.4883,2.001,0;5.162,1.9145,0;1.9837,-1.8538,0;-.2653,-1.8407,0;4.1892,5.3246,0;-2.3685,-.4504,0;6.3184,4.2299,0;5.614,5.8122,0;4.5958,4.4111,0;-1.7219,.3125,0;5.5094,4.8177,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;-.1734,-.469,0;3.7395,2.4334,0;3.2372,1.5687,0;3.056,2.2522,0;4.8681,1.51,0;5.4559,2.319,0;5.5665,1.6205,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.1159,-2.1642,0;-.6466,-1.5172,0;-.5889,-2.2219,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;-1.9871,-.7737,0;-2.6918,-.8318,0;-2.7499,-.1271,0;6.0245,3.8254,0;6.6123,4.6344,0;6.7229,3.936,0;6.1113,5.7599,0;5.1168,5.8645,0;5.6663,6.3095,0;4.139,4.2077,0;-1.8905,.7832,0;
Duplicates	ChEBI4029_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4029_p0.sdf