CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3999_p7 (1617)

Formula C₂₅H₄₄N₂O

MW 388.64

InChIKey BSNZFQANPMIOIU-GEDLLSIFNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 72

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 2.0698

PSA 53.45

MR 119.486

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 265.03416

PM7_Total_Energy_ev -4318.30558

PM7_Electronic_Energy_ev -45367.65222

PM7_Dipole_Debye 5.68809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.688

PM7_LUMO_Energy_ev -5.16

PM7_COSMO_Area_square_ang 403.8

PM7_COSMO_Volue_cubic_ang 529.54

PM7_Electron_Affinity_ev 5.16

PM7_Ionization_Energy_ev 14.688

PM7_Energy_Gap_ev 9.528

PM7_Global_Hardness_ev 4.764

PM7_Global_Softness_ev 0.20990764063811923

PM7_Chemical_Potential_ev -9.924

PM7_Electronigativity_ev 9.924

PM7_Back_Donation_Energy_ev -1.191

PM7_Electrophilicity_ev 10.336458438287154

OPENEYE_Name [(1~{S},3~{R},6~{S},8~{R},11~{S},12~{S},14~{R},15~{S},16~{R})-14-hydroxy-12,16-dimethyl-15-[(1~{S})-1-(methylammonio)ethyl]-7-methylene-6-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]-methyl-ammonium

SMILES C1(=C)C2CCC3C4(C2(C4)CCC1[NH2+]C)CCC5(C3(CC(C5C(C)[NH2+]C)O)C)C

Canonical_SMILES C[NH2+][C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2=C)[NH2+]C)C)C

InChI 1/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/p+2/fC25H44N2O/h26-27H/q+2

InChI_3D 1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/p+2/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1

AuxInfo 1/1/N:2,22,20,21,24,23,3,5,4,6,8,7,9,10,1,25,11,12,15,13,14,18,19,16,17,27,26,28/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;;s7;;;s1s3;s1s4;s5;;s9s14;s6s10s11;s7s10s13s16;s8s14;s9s13s18;s18;s19;;;;s14s22;s12s23;s24s25;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s26;s27;/rC:.867,-.5064,0;.8568,-2.2564,0;2.6153,-.505,0;.005,1.0097,0;3.4871,-.0053,0;.8773,1.5129,0;2.6131,2.5063,0;3.4855,3.0054,0;5.3074,1.1885,0;1.7429,2.0061,0;1.7495,-.0047,0;;3.4836,1.003,0;5.3075,2.8123,0;5.8974,2.0004,0;1.7464,1,0;2.6161,1.5062,0;4.353,2.5023,0;4.353,1.4987,0;3.4865,2.0031,0;4.5311,-.2422,0;4.1892,5.3246,0;-.9535,-2.5794,0;6.423,5.2244,0;4.5958,4.4111,0;-.6068,-1.6414,0;5.5094,4.8177,0;7.1979,3.1714,0;1.2883,-2.5089,0;.4223,-2.5038,0;2.9358,-.8887,0;2.2934,-.8876,0;-.4877,.9246,0;-.1651,1.4799,0;3.9794,.0821,0;3.6577,-.4753,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;3.1654,3.3895,0;3.8079,3.3876,0;5.7404,.9385,0;5.104,.7317,0;1.2502,2.0912,0;1.9122,2.4766,0;1.7477,-.5047,0;-.492,.0893,0;3.0508,.7527,0;5.7405,3.0623,0;6.269,1.6658,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;5.0285,-.1913,0;4.0337,-.2931,0;4.582,-.7396,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;-.4845,-2.7528,0;-1.4225,-2.4061,0;-1.1268,-3.0484,0;6.6263,4.7676,0;6.2197,5.6812,0;6.8798,5.4277,0;4.1391,4.2077,0;-.1378,-1.8148,0;5.3061,5.2745,0;7.6735,3.0168,0;-1.0757,-1.4681,0;5.7127,4.3609,0;

Duplicates ChEBI3999_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3999_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3999_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3999_p7.sdf

Formula	C₂₅H₄₄N₂O
MW	388.64
InChIKey	BSNZFQANPMIOIU-GEDLLSIFNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	72
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	2.0698
PSA	53.45
MR	119.486
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	265.03416
PM7_Total_Energy_ev	-4318.30558
PM7_Electronic_Energy_ev	-45367.65222
PM7_Dipole_Debye	5.68809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.688
PM7_LUMO_Energy_ev	-5.16
PM7_COSMO_Area_square_ang	403.8
PM7_COSMO_Volue_cubic_ang	529.54
PM7_Electron_Affinity_ev	5.16
PM7_Ionization_Energy_ev	14.688
PM7_Energy_Gap_ev	9.528
PM7_Global_Hardness_ev	4.764
PM7_Global_Softness_ev	0.20990764063811923
PM7_Chemical_Potential_ev	-9.924
PM7_Electronigativity_ev	9.924
PM7_Back_Donation_Energy_ev	-1.191
PM7_Electrophilicity_ev	10.336458438287154
OPENEYE_Name	[(1~{S},3~{R},6~{S},8~{R},11~{S},12~{S},14~{R},15~{S},16~{R})-14-hydroxy-12,16-dimethyl-15-[(1~{S})-1-(methylammonio)ethyl]-7-methylene-6-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecanyl]-methyl-ammonium
SMILES	C1(=C)C2CCC3C4(C2(C4)CCC1[NH2+]C)CCC5(C3(CC(C5C(C)[NH2+]C)O)C)C
Canonical_SMILES	C[NH2+][C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2=C)[NH2+]C)C)C
InChI	1/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/p+2/fC25H44N2O/h26-27H/q+2
InChI_3D	1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/p+2/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1
AuxInfo	1/1/N:2,22,20,21,24,23,3,5,4,6,8,7,9,10,1,25,11,12,15,13,14,18,19,16,17,27,26,28/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s4;;s7;;;s1s3;s1s4;s5;;s9s14;s6s10s11;s7s10s13s16;s8s14;s9s13s18;s18;s19;;;;s14s22;s12s23;s24s25;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s26;s27;/rC:.867,-.5064,0;.8568,-2.2564,0;2.6153,-.505,0;.005,1.0097,0;3.4871,-.0053,0;.8773,1.5129,0;2.6131,2.5063,0;3.4855,3.0054,0;5.3074,1.1885,0;1.7429,2.0061,0;1.7495,-.0047,0;;3.4836,1.003,0;5.3075,2.8123,0;5.8974,2.0004,0;1.7464,1,0;2.6161,1.5062,0;4.353,2.5023,0;4.353,1.4987,0;3.4865,2.0031,0;4.5311,-.2422,0;4.1892,5.3246,0;-.9535,-2.5794,0;6.423,5.2244,0;4.5958,4.4111,0;-.6068,-1.6414,0;5.5094,4.8177,0;7.1979,3.1714,0;1.2883,-2.5089,0;.4223,-2.5038,0;2.9358,-.8887,0;2.2934,-.8876,0;-.4877,.9246,0;-.1651,1.4799,0;3.9794,.0821,0;3.6577,-.4753,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;3.1654,3.3895,0;3.8079,3.3876,0;5.7404,.9385,0;5.104,.7317,0;1.2502,2.0912,0;1.9122,2.4766,0;1.7477,-.5047,0;-.492,.0893,0;3.0508,.7527,0;5.7405,3.0623,0;6.269,1.6658,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;5.0285,-.1913,0;4.0337,-.2931,0;4.582,-.7396,0;4.646,5.528,0;3.7324,5.1213,0;3.9858,5.7814,0;-.4845,-2.7528,0;-1.4225,-2.4061,0;-1.1268,-3.0484,0;6.6263,4.7676,0;6.2197,5.6812,0;6.8798,5.4277,0;4.1391,4.2077,0;-.1378,-1.8148,0;5.3061,5.2745,0;7.6735,3.0168,0;-1.0757,-1.4681,0;5.7127,4.3609,0;
Duplicates	ChEBI3999_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3999_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3999_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3999_p7.sdf