CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31023 (9060)

Formula C₄₄H₃₆N₂O₉

MW 736.78

InChIKey MQZDOSAHCDNWQT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 55

Number_Rings 11

Number_Bonds 101

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.85

logP 8.6916

PSA 97.39

MR 212.822

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.52445

PM7_Total_Energy_ev -8915.76527

PM7_Electronic_Energy_ev -110715.76198

PM7_Dipole_Debye 3.09151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.031

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 582.97

PM7_COSMO_Volue_cubic_ang 847.8

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.031

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 2.797357082748948

OPENEYE_Name 1-[(12~{S},13~{R})-1,2-dimethoxy-12-methyl-13~{H}-[1,3]benzodioxolo[6,5-c]phenanthridin-13-yl]-3-[(11~{S},12~{R})-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{16,20}]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-yl]propan-2-one

SMILES c1cc-2c(c3c1cc4c(c3)OCO4)N(C(c5c2ccc(c5OC)OC)CC(=O)CC6c7cc8c(cc7-c9ccc1cc2c(cc1c9N6C)OCO2)OCO8)C

Canonical_SMILES COc1ccc2c(c1OC)[C@@H](CC(=O)C[C@H]1c3cc4OCOc4cc3c3c(N1C)c1cc4OCOc4cc1cc3)N(c1c2ccc2c1cc1c(c2)OCO1)C

InChI 1/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3

InChI_3D 1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33+/m0/s1

AuxInfo 1/0/N:39,40,41,42,1,2,3,4,5,6,7,8,43,44,9,10,11,12,34,35,36,13,14,33,17,18,19,15,16,20,21,37,38,31,25,26,27,28,29,30,22,23,24,32,45,46,47,54,55,48,49,50,51,52,53/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;;;;s1d7;s2d8;d9s13;d10s14;s5;s3s17;s4;d11s19;d12s20;d17;s15d18;s16d19;s7;s8;s9d25;s10d26;s11;s12d29;s6;s22d31;;;;;s21;s22;;;;;s33s37;s33s38;s24s37s39;s23s38s40;d33;s25s34;s26s35;s27s34;s28s35;s29s36;s30s36;s31s41;s32s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;/rC:;7.2995,-8.6992,0;-.5,-.866,0;6.3598,-9.0412,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;8.4129,-7.3724,0;2.5,-.866,0;6.8808,-6.0868,0;4.4804,-9.7253,0;2.9483,-8.4397,0;1,0,0;7.4732,-7.7144,0;1.5,-.866,0;6.7071,-7.0716,0;-.5,-2.5981,0;0,-1.7321,0;5.5938,-8.3985,0;4.6541,-8.7405,0;3.888,-8.0977,0;0,-3.4641,0;1,-1.7321,0;5.7674,-7.4136,0;2.5,.866,0;8.5865,-6.3876,0;3,0,0;7.8205,-5.7448,0;3.5407,-10.0673,0;2.7747,-9.4245,0;-1.5,-4.3301,0;-.5,-4.3301,0;3.5842,-4.4047,0;4.0827,1.2024,0;9.1926,-4.8874,0;2.1686,-10.9247,0;4.0617,-7.1129,0;1,-3.4641,0;5.3053,-5.0474,0;3.25,-2.5981,0;-3,-5.1962,0;-.5,-6.0622,0;3.7578,-5.3895,0;2.6445,-4.0626,0;5.0014,-6.7709,0;1.5,-2.5981,0;4.3502,-3.7619,0;3.1691,1.6092,0;9.4345,-5.8577,0;3.9781,.2079,0;8.1951,-4.8176,0;3.1661,-10.9945,0;1.9266,-9.9544,0;-2,-5.1962,0;0,-5.1962,0;-.25,.433,0;7.6825,-9.0206,0;-1,-.866,0;6.273,-9.5336,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;8.7959,-7.6938,0;2.75,-1.299,0;6.4977,-5.7654,0;4.8635,-10.0467,0;2.5653,-8.1183,0;4.2372,1.678,0;4.5718,1.0985,0;9.6878,-4.8178,0;9.1752,-4.3877,0;1.6734,-10.9943,0;2.186,-11.4244,0;3.5617,-7.1129,0;.9132,-3.9565,0;5.7977,-5.1343,0;4.8129,-4.9606,0;5.3921,-4.555,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-.933,-5.8122,0;-.067,-6.3122,0;-.75,-6.4952,0;3.2654,-5.4763,0;4.2502,-5.3026,0;2.4735,-4.5325,0;2.8155,-3.5928,0;

Duplicates ChEBI31023;ChEBI31024

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31023.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31023.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31023.sdf

Formula	C₄₄H₃₆N₂O₉
MW	736.78
InChIKey	MQZDOSAHCDNWQT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	55
Number_Rings	11
Number_Bonds	101
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.85
logP	8.6916
PSA	97.39
MR	212.822
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.52445
PM7_Total_Energy_ev	-8915.76527
PM7_Electronic_Energy_ev	-110715.76198
PM7_Dipole_Debye	3.09151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.031
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	582.97
PM7_COSMO_Volue_cubic_ang	847.8
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.031
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	2.797357082748948
OPENEYE_Name	1-[(12~{S},13~{R})-1,2-dimethoxy-12-methyl-13~{H}-[1,3]benzodioxolo[6,5-c]phenanthridin-13-yl]-3-[(11~{S},12~{R})-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{16,20}]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaen-11-yl]propan-2-one
SMILES	c1cc-2c(c3c1cc4c(c3)OCO4)N(C(c5c2ccc(c5OC)OC)CC(=O)CC6c7cc8c(cc7-c9ccc1cc2c(cc1c9N6C)OCO2)OCO8)C
Canonical_SMILES	COc1ccc2c(c1OC)[C@@H](CC(=O)C[C@H]1c3cc4OCOc4cc3c3c(N1C)c1cc4OCOc4cc1cc3)N(c1c2ccc2c1cc1c(c2)OCO1)C
InChI	1/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3
InChI_3D	1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33+/m0/s1
AuxInfo	1/0/N:39,40,41,42,1,2,3,4,5,6,7,8,43,44,9,10,11,12,34,35,36,13,14,33,17,18,19,15,16,20,21,37,38,31,25,26,27,28,29,30,22,23,24,32,45,46,47,54,55,48,49,50,51,52,53/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;;;;;;;s1d7;s2d8;d9s13;d10s14;s5;s3s17;s4;d11s19;d12s20;d17;s15d18;s16d19;s7;s8;s9d25;s10d26;s11;s12d29;s6;s22d31;;;;;s21;s22;;;;;s33s37;s33s38;s24s37s39;s23s38s40;d33;s25s34;s26s35;s27s34;s28s35;s29s36;s30s36;s31s41;s32s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s34;s34;s35;s35;s36;s36;s37;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s44;/rC:;7.2995,-8.6992,0;-.5,-.866,0;6.3598,-9.0412,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;8.4129,-7.3724,0;2.5,-.866,0;6.8808,-6.0868,0;4.4804,-9.7253,0;2.9483,-8.4397,0;1,0,0;7.4732,-7.7144,0;1.5,-.866,0;6.7071,-7.0716,0;-.5,-2.5981,0;0,-1.7321,0;5.5938,-8.3985,0;4.6541,-8.7405,0;3.888,-8.0977,0;0,-3.4641,0;1,-1.7321,0;5.7674,-7.4136,0;2.5,.866,0;8.5865,-6.3876,0;3,0,0;7.8205,-5.7448,0;3.5407,-10.0673,0;2.7747,-9.4245,0;-1.5,-4.3301,0;-.5,-4.3301,0;3.5842,-4.4047,0;4.0827,1.2024,0;9.1926,-4.8874,0;2.1686,-10.9247,0;4.0617,-7.1129,0;1,-3.4641,0;5.3053,-5.0474,0;3.25,-2.5981,0;-3,-5.1962,0;-.5,-6.0622,0;3.7578,-5.3895,0;2.6445,-4.0626,0;5.0014,-6.7709,0;1.5,-2.5981,0;4.3502,-3.7619,0;3.1691,1.6092,0;9.4345,-5.8577,0;3.9781,.2079,0;8.1951,-4.8176,0;3.1661,-10.9945,0;1.9266,-9.9544,0;-2,-5.1962,0;0,-5.1962,0;-.25,.433,0;7.6825,-9.0206,0;-1,-.866,0;6.273,-9.5336,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;8.7959,-7.6938,0;2.75,-1.299,0;6.4977,-5.7654,0;4.8635,-10.0467,0;2.5653,-8.1183,0;4.2372,1.678,0;4.5718,1.0985,0;9.6878,-4.8178,0;9.1752,-4.3877,0;1.6734,-10.9943,0;2.186,-11.4244,0;3.5617,-7.1129,0;.9132,-3.9565,0;5.7977,-5.1343,0;4.8129,-4.9606,0;5.3921,-4.555,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-.933,-5.8122,0;-.067,-6.3122,0;-.75,-6.4952,0;3.2654,-5.4763,0;4.2502,-5.3026,0;2.4735,-4.5325,0;2.8155,-3.5928,0;
Duplicates	ChEBI31023;ChEBI31024
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31023.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31023.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31023.sdf