CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183183_s0_p7 (98040)

Formula C₄₀H₇₅N₃O₄

MW 662.05

InChIKey OGGRAXQKORUETR-UDXLNMIYNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 122

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 126

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 14

ONatoms 7

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 3

XLogP3 0

XLogP 8.5

logP 5.1166

PSA 145.07

MR 196.941

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.41122

PM7_Total_Energy_ev -7652.77739

PM7_Electronic_Energy_ev -108591.24045

PM7_Dipole_Debye 28.67832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.449

PM7_LUMO_Energy_ev -6.529

PM7_COSMO_Area_square_ang 577.94

PM7_COSMO_Volue_cubic_ang 910.45

PM7_Electron_Affinity_ev 6.529

PM7_Ionization_Energy_ev 13.449

PM7_Energy_Gap_ev 6.92

PM7_Global_Hardness_ev 3.46

PM7_Global_Softness_ev 0.28901734104046245

PM7_Chemical_Potential_ev -9.989

PM7_Electronigativity_ev 9.989

PM7_Back_Donation_Energy_ev -0.865

PM7_Electrophilicity_ev 14.419092630057804

OPENEYE_Name [(4~{S})-5-[[(2~{S},3~{R},4~{R},7~{S})-7-[(3~{R},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxy-octyl]amino]-4-azaniumyl-5-oxo-pentyl]ammonium

SMILES C(=O)(C(CCC[NH3+])[NH3+])NCC(C(C(CCC(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C)O)O)O

Canonical_SMILES [NH3+]CCC[C@@H](C(=O)NC[C@@H]([C@@H]([C@@H](CC[C@@H]([C@H]1CC[C@@]2([C@H]1CC[C@]1([C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C)O)O)O)[NH3+]

InChI 1/C40H73N3O4/c1-25(11-12-29(44)34(46)30(45)24-43-35(47)28(42)10-8-23-41)26-15-20-37(4)27(26)16-21-39(6)32(37)13-14-33-38(5)19-9-18-36(2,3)31(38)17-22-40(33,39)7/h25-34,44-46H,8-24,41-42H2,1-7H3,(H,43,47)/p+2/fC40H75N3O4/h41-43H/q+2

InChI_3D 1S/C40H73N3O4/c1-25(11-12-29(44)34(46)30(45)24-43-35(47)28(42)10-8-23-41)26-15-20-37(4)27(26)16-21-39(6)32(37)13-14-33-38(5)19-9-18-36(2,3)31(38)17-22-40(33,39)7/h25-34,44-46H,8-24,41-42H2,1-7H3,(H,43,47)/p+2/t25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,37+,38-,39-,40-/m0/s1

AuxInfo 1/1/N:29,27,28,23,24,25,26,30,2,31,32,33,3,4,7,5,6,12,8,11,9,10,34,35,37,17,13,36,38,39,16,14,15,40,1,22,18,19,20,21,41,42,43,45,46,47,44/E:(2,3)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s5;s6;s7;s2;s5;s3;s4;s6;s7s13;s11s13s14;s8s15s16;s9s14;s10s15s20;s12s16;s18;s19;s20;s21;s22;s22;;;s30;;s32;s30;;s1s31;s17s29s32;s33;s35;s38s39;s34;s36;s1s35;d1;s38;s39;s40;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s41;s42;s42;s43;s45;s46;s47;s41;s42;/rC:;11.3209,3.8841,0;7.8568,5.8841,0;8.7228,5.3841,0;5.2587,4.3841,0;8.7228,2.3841,0;4.9223,6.9667,0;10.4548,4.3841,0;6.1247,3.8841,0;7.8568,2.8841,0;5.9168,6.8622,0;11.3209,2.8841,0;5.2587,5.3841,0;6.9907,5.3841,0;8.7228,4.3841,0;9.5888,2.8841,0;4.5155,6.0532,0;6.1247,5.8841,0;9.5888,3.8841,0;6.9907,4.3841,0;7.8568,3.8841,0;10.4548,2.3841,0;6.1247,4.8841,0;10.4548,3.3841,0;7.8568,4.8841,0;8.7228,3.3841,0;9.33,1.0435,0;11.5797,1.0435,0;3.5,7.7942,0;1.2321,-1.866,0;.366,-1.366,0;2.5,6.0622,0;2,5.1962,0;2.0981,-2.366,0;0,1.7321,0;-.5,-.866,0;3,6.9282,0;1.5,4.3301,0;.5,2.5981,0;1,3.4641,0;2.9641,-2.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.634,4.8301,0;1.366,2.0981,0;1.866,2.9641,0;11.8133,3.7972,0;11.4919,4.3539,0;8.1782,6.2671,0;7.5354,6.2671,0;9.2152,5.2972,0;8.8938,5.8539,0;4.7663,4.4709,0;5.0877,3.9142,0;8.4014,2.0011,0;9.0442,2.0011,0;5.0262,7.4558,0;4.4468,7.1213,0;10.7762,4.7671,0;10.1334,4.7671,0;5.8033,3.5011,0;6.4461,3.5011,0;7.3644,2.9709,0;7.6858,2.4142,0;6.4141,6.9145,0;5.9168,7.3622,0;11.4919,2.4142,0;11.8133,2.9709,0;5.311,5.8813,0;6.9907,5.8841,0;9.1558,4.6341,0;10.0218,3.1341,0;4.2217,5.6487,0;6.6247,4.8841,0;5.6247,4.8841,0;6.1247,4.3841,0;10.7048,3.8171,0;10.2048,2.9511,0;10.8879,3.1341,0;7.6068,5.3171,0;8.1068,4.4511,0;8.2898,5.1341,0;8.9728,3.8171,0;8.4728,2.9511,0;9.1558,3.1341,0;8.9469,1.3649,0;9.713,.7221,0;9.0086,.6605,0;11.1967,.7221,0;11.9627,1.3649,0;11.9011,.6605,0;3.933,7.5442,0;3.067,8.0442,0;3.75,8.2272,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;2.933,5.8122,0;2.067,6.3122,0;1.567,5.4462,0;2.433,4.9462,0;1.8481,-2.799,0;2.3481,-1.933,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;2.567,7.1782,0;1.933,4.0801,0;.067,2.8481,0;.567,3.7141,0;2.7141,-3.299,0;3.2141,-2.433,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;.634,5.3301,0;1.366,1.5981,0;2.299,3.2141,0;3.3971,-3.116,0;-1.799,-.116,0;

Duplicates ChEBI183183_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p7.sdf

Formula	C₄₀H₇₅N₃O₄
MW	662.05
InChIKey	OGGRAXQKORUETR-UDXLNMIYNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	122
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	126
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	14
ONatoms	7
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	3
XLogP3	0
XLogP	8.5
logP	5.1166
PSA	145.07
MR	196.941
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.41122
PM7_Total_Energy_ev	-7652.77739
PM7_Electronic_Energy_ev	-108591.24045
PM7_Dipole_Debye	28.67832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.449
PM7_LUMO_Energy_ev	-6.529
PM7_COSMO_Area_square_ang	577.94
PM7_COSMO_Volue_cubic_ang	910.45
PM7_Electron_Affinity_ev	6.529
PM7_Ionization_Energy_ev	13.449
PM7_Energy_Gap_ev	6.92
PM7_Global_Hardness_ev	3.46
PM7_Global_Softness_ev	0.28901734104046245
PM7_Chemical_Potential_ev	-9.989
PM7_Electronigativity_ev	9.989
PM7_Back_Donation_Energy_ev	-0.865
PM7_Electrophilicity_ev	14.419092630057804
OPENEYE_Name	[(4~{S})-5-[[(2~{S},3~{R},4~{R},7~{S})-7-[(3~{R},3~{a}~{S},5~{a}~{S},5~{b}~{S},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4-trihydroxy-octyl]amino]-4-azaniumyl-5-oxo-pentyl]ammonium
SMILES	C(=O)(C(CCC[NH3+])[NH3+])NCC(C(C(CCC(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C)O)O)O
Canonical_SMILES	[NH3+]CCC[C@@H](C(=O)NC[C@@H]([C@@H]([C@@H](CC[C@@H]([C@H]1CC[C@@]2([C@H]1CC[C@]1([C@@H]2CC[C@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C)O)O)O)[NH3+]
InChI	1/C40H73N3O4/c1-25(11-12-29(44)34(46)30(45)24-43-35(47)28(42)10-8-23-41)26-15-20-37(4)27(26)16-21-39(6)32(37)13-14-33-38(5)19-9-18-36(2,3)31(38)17-22-40(33,39)7/h25-34,44-46H,8-24,41-42H2,1-7H3,(H,43,47)/p+2/fC40H75N3O4/h41-43H/q+2
InChI_3D	1S/C40H73N3O4/c1-25(11-12-29(44)34(46)30(45)24-43-35(47)28(42)10-8-23-41)26-15-20-37(4)27(26)16-21-39(6)32(37)13-14-33-38(5)19-9-18-36(2,3)31(38)17-22-40(33,39)7/h25-34,44-46H,8-24,41-42H2,1-7H3,(H,43,47)/p+2/t25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,37+,38-,39-,40-/m0/s1
AuxInfo	1/1/N:29,27,28,23,24,25,26,30,2,31,32,33,3,4,7,5,6,12,8,11,9,10,34,35,37,17,13,36,38,39,16,14,15,40,1,22,18,19,20,21,41,42,43,45,46,47,44/E:(2,3)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s2;s5;s6;s7;s2;s5;s3;s4;s6;s7s13;s11s13s14;s8s15s16;s9s14;s10s15s20;s12s16;s18;s19;s20;s21;s22;s22;;;s30;;s32;s30;;s1s31;s17s29s32;s33;s35;s38s39;s34;s36;s1s35;d1;s38;s39;s40;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s41;s42;s42;s43;s45;s46;s47;s41;s42;/rC:;11.3209,3.8841,0;7.8568,5.8841,0;8.7228,5.3841,0;5.2587,4.3841,0;8.7228,2.3841,0;4.9223,6.9667,0;10.4548,4.3841,0;6.1247,3.8841,0;7.8568,2.8841,0;5.9168,6.8622,0;11.3209,2.8841,0;5.2587,5.3841,0;6.9907,5.3841,0;8.7228,4.3841,0;9.5888,2.8841,0;4.5155,6.0532,0;6.1247,5.8841,0;9.5888,3.8841,0;6.9907,4.3841,0;7.8568,3.8841,0;10.4548,2.3841,0;6.1247,4.8841,0;10.4548,3.3841,0;7.8568,4.8841,0;8.7228,3.3841,0;9.33,1.0435,0;11.5797,1.0435,0;3.5,7.7942,0;1.2321,-1.866,0;.366,-1.366,0;2.5,6.0622,0;2,5.1962,0;2.0981,-2.366,0;0,1.7321,0;-.5,-.866,0;3,6.9282,0;1.5,4.3301,0;.5,2.5981,0;1,3.4641,0;2.9641,-2.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.634,4.8301,0;1.366,2.0981,0;1.866,2.9641,0;11.8133,3.7972,0;11.4919,4.3539,0;8.1782,6.2671,0;7.5354,6.2671,0;9.2152,5.2972,0;8.8938,5.8539,0;4.7663,4.4709,0;5.0877,3.9142,0;8.4014,2.0011,0;9.0442,2.0011,0;5.0262,7.4558,0;4.4468,7.1213,0;10.7762,4.7671,0;10.1334,4.7671,0;5.8033,3.5011,0;6.4461,3.5011,0;7.3644,2.9709,0;7.6858,2.4142,0;6.4141,6.9145,0;5.9168,7.3622,0;11.4919,2.4142,0;11.8133,2.9709,0;5.311,5.8813,0;6.9907,5.8841,0;9.1558,4.6341,0;10.0218,3.1341,0;4.2217,5.6487,0;6.6247,4.8841,0;5.6247,4.8841,0;6.1247,4.3841,0;10.7048,3.8171,0;10.2048,2.9511,0;10.8879,3.1341,0;7.6068,5.3171,0;8.1068,4.4511,0;8.2898,5.1341,0;8.9728,3.8171,0;8.4728,2.9511,0;9.1558,3.1341,0;8.9469,1.3649,0;9.713,.7221,0;9.0086,.6605,0;11.1967,.7221,0;11.9627,1.3649,0;11.9011,.6605,0;3.933,7.5442,0;3.067,8.0442,0;3.75,8.2272,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;2.933,5.8122,0;2.067,6.3122,0;1.567,5.4462,0;2.433,4.9462,0;1.8481,-2.799,0;2.3481,-1.933,0;.433,1.4821,0;-.433,1.9821,0;-.75,-1.299,0;2.567,7.1782,0;1.933,4.0801,0;.067,2.8481,0;.567,3.7141,0;2.7141,-3.299,0;3.2141,-2.433,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;.634,5.3301,0;1.366,1.5981,0;2.299,3.2141,0;3.3971,-3.116,0;-1.799,-.116,0;
Duplicates	ChEBI183183_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p7.sdf