CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183183_s0_p0 (98039)

Formula C₄₀H₇₃N₃O₄

MW 660.03

InChIKey OGGRAXQKORUETR-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 124

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 14

ONatoms 7

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 3

XLogP3 0

XLogP 8.5

logP 7.9508

PSA 141.83

MR 194.426

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.68294

PM7_Total_Energy_ev -7640.34062

PM7_Electronic_Energy_ev -106952.40385

PM7_Dipole_Debye 6.23779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev 1.472

PM7_COSMO_Area_square_ang 578.86

PM7_COSMO_Volue_cubic_ang 916.13

PM7_Electron_Affinity_ev -1.472

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 10.939

PM7_Global_Hardness_ev 5.4695

PM7_Global_Softness_ev 0.18283206874485786

PM7_Chemical_Potential_ev -3.9975

PM7_Electronigativity_ev 3.9975

PM7_Back_Donation_Energy_ev -1.367375

PM7_Electrophilicity_ev 1.460828800621629

OPENEYE_Name (2~{S})-~{N}-[(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]-2,5-diamino-pentanamide

SMILES C(=O)(C(CCCN)N)NCC(C(C(CCC(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C)O)O)O

Canonical_SMILES NCCC[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)N

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)/f/h43H

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)/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:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;9.05,12.3589,0;7.05,8.8948,0;7.55,9.7608,0;4.05,8.8948,0;6.05,12.3589,0;5.05,6.4899,0;8.55,11.4929,0;4.55,9.7608,0;5.55,11.4929,0;5.8591,7.0777,0;8.55,13.2249,0;4.55,8.0288,0;6.05,8.8948,0;7.05,10.6269,0;7.05,12.3589,0;4.241,7.0777,0;5.55,8.0288,0;7.55,11.4929,0;5.55,9.7608,0;6.05,10.6269,0;7.55,13.2249,0;7.2905,7.8459,0;8.05,12.3589,0;6.55,9.7608,0;6.55,11.4929,0;5.9056,13.8235,0;7.8539,14.9483,0;4.2321,5.0622,0;-1.5,-2.5981,0;-1,-1.7321,0;2.5,6.0622,0;2,5.1962,0;-2,-3.4641,0;0,1.7321,0;-.5,-.866,0;3.366,5.5622,0;1.5,4.3301,0;.5,2.5981,0;1,3.4641,0;-2.5,-4.3301,0;.366,-1.366,0;-.5,.866,0;1,0,0;2.366,3.8301,0;-.366,3.0981,0;1.866,2.9641,0;9.4331,12.6803,0;9.4331,12.0375,0;7.5199,8.7238,0;6.9632,8.4024,0;7.9331,10.0822,0;7.9331,9.4394,0;3.667,8.5734,0;3.667,9.2162,0;5.5802,12.5299,0;6.1369,12.8513,0;5.3846,6.1184,0;4.7155,6.1184,0;9.0199,11.3219,0;8.4632,11.0005,0;4.0802,9.9318,0;4.6369,10.2532,0;5.167,11.1715,0;5.167,11.8143,0;6.3158,7.2811,0;6.1091,6.6447,0;8.4632,13.7173,0;9.0199,13.3959,0;4.8,8.4618,0;5.55,8.8948,0;7.55,10.6269,0;7.55,12.3589,0;3.7843,7.2811,0;7.3427,8.3431,0;7.2382,7.3486,0;7.7877,7.7936,0;7.617,12.6089,0;8.4831,12.1089,0;8.3,12.7919,0;6.55,9.2608,0;6.55,10.2608,0;7.05,9.7608,0;6.117,11.7429,0;6.9831,11.2429,0;6.8,11.9259,0;5.7346,13.3536,0;6.0766,14.2933,0;5.4357,13.9945,0;7.3615,15.0352,0;8.3463,14.8615,0;7.9408,15.4407,0;4.4821,5.4952,0;3.9821,4.6292,0;4.6651,4.8122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.75,6.4952,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.433,1.4821,0;-.433,1.9821,0;-.933,-.616,0;3.116,5.1292,0;1.067,4.5801,0;.933,2.3481,0;.567,3.7141,0;-3,-4.3301,0;-2.25,-4.7631,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;2.799,4.0801,0;-.799,2.8481,0;1.866,2.4641,0;

Duplicates ChEBI183183_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p0.sdf

Formula	C₄₀H₇₃N₃O₄
MW	660.03
InChIKey	OGGRAXQKORUETR-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	124
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	14
ONatoms	7
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	3
XLogP3	0
XLogP	8.5
logP	7.9508
PSA	141.83
MR	194.426
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.68294
PM7_Total_Energy_ev	-7640.34062
PM7_Electronic_Energy_ev	-106952.40385
PM7_Dipole_Debye	6.23779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	1.472
PM7_COSMO_Area_square_ang	578.86
PM7_COSMO_Volue_cubic_ang	916.13
PM7_Electron_Affinity_ev	-1.472
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	10.939
PM7_Global_Hardness_ev	5.4695
PM7_Global_Softness_ev	0.18283206874485786
PM7_Chemical_Potential_ev	-3.9975
PM7_Electronigativity_ev	3.9975
PM7_Back_Donation_Energy_ev	-1.367375
PM7_Electrophilicity_ev	1.460828800621629
OPENEYE_Name	(2~{S})-~{N}-[(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]-2,5-diamino-pentanamide
SMILES	C(=O)(C(CCCN)N)NCC(C(C(CCC(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C)O)O)O
Canonical_SMILES	NCCC[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)N
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)/f/h43H
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)/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:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;9.05,12.3589,0;7.05,8.8948,0;7.55,9.7608,0;4.05,8.8948,0;6.05,12.3589,0;5.05,6.4899,0;8.55,11.4929,0;4.55,9.7608,0;5.55,11.4929,0;5.8591,7.0777,0;8.55,13.2249,0;4.55,8.0288,0;6.05,8.8948,0;7.05,10.6269,0;7.05,12.3589,0;4.241,7.0777,0;5.55,8.0288,0;7.55,11.4929,0;5.55,9.7608,0;6.05,10.6269,0;7.55,13.2249,0;7.2905,7.8459,0;8.05,12.3589,0;6.55,9.7608,0;6.55,11.4929,0;5.9056,13.8235,0;7.8539,14.9483,0;4.2321,5.0622,0;-1.5,-2.5981,0;-1,-1.7321,0;2.5,6.0622,0;2,5.1962,0;-2,-3.4641,0;0,1.7321,0;-.5,-.866,0;3.366,5.5622,0;1.5,4.3301,0;.5,2.5981,0;1,3.4641,0;-2.5,-4.3301,0;.366,-1.366,0;-.5,.866,0;1,0,0;2.366,3.8301,0;-.366,3.0981,0;1.866,2.9641,0;9.4331,12.6803,0;9.4331,12.0375,0;7.5199,8.7238,0;6.9632,8.4024,0;7.9331,10.0822,0;7.9331,9.4394,0;3.667,8.5734,0;3.667,9.2162,0;5.5802,12.5299,0;6.1369,12.8513,0;5.3846,6.1184,0;4.7155,6.1184,0;9.0199,11.3219,0;8.4632,11.0005,0;4.0802,9.9318,0;4.6369,10.2532,0;5.167,11.1715,0;5.167,11.8143,0;6.3158,7.2811,0;6.1091,6.6447,0;8.4632,13.7173,0;9.0199,13.3959,0;4.8,8.4618,0;5.55,8.8948,0;7.55,10.6269,0;7.55,12.3589,0;3.7843,7.2811,0;7.3427,8.3431,0;7.2382,7.3486,0;7.7877,7.7936,0;7.617,12.6089,0;8.4831,12.1089,0;8.3,12.7919,0;6.55,9.2608,0;6.55,10.2608,0;7.05,9.7608,0;6.117,11.7429,0;6.9831,11.2429,0;6.8,11.9259,0;5.7346,13.3536,0;6.0766,14.2933,0;5.4357,13.9945,0;7.3615,15.0352,0;8.3463,14.8615,0;7.9408,15.4407,0;4.4821,5.4952,0;3.9821,4.6292,0;4.6651,4.8122,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.75,6.4952,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;.433,1.4821,0;-.433,1.9821,0;-.933,-.616,0;3.116,5.1292,0;1.067,4.5801,0;.933,2.3481,0;.567,3.7141,0;-3,-4.3301,0;-2.25,-4.7631,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;2.799,4.0801,0;-.799,2.8481,0;1.866,2.4641,0;
Duplicates	ChEBI183183_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183183_s0_p0.sdf