CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9693_t0 (4457)

Formula C₃₀H₂₀N₄O₆

MW 532.51

InChIKey LOHPAPKRMNSIDN-WUPVYKDLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 40

Number_Rings 8

Number_Bonds 67

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.08

logP 2.9066

PSA 146.8

MR 151.689

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.77558

PM7_Total_Energy_ev -6469.41154

PM7_Electronic_Energy_ev -59725.98141

PM7_Dipole_Debye 2.26334

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -1.866

PM7_COSMO_Area_square_ang 488.53

PM7_COSMO_Volue_cubic_ang 578.62

PM7_Electron_Affinity_ev 1.866

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 6.439

PM7_Global_Hardness_ev 3.2195

PM7_Global_Softness_ev 0.31060723714862554

PM7_Chemical_Potential_ev -5.0855

PM7_Electronigativity_ev 5.0855

PM7_Back_Donation_Energy_ev -0.804875

PM7_Electrophilicity_ev 4.01651036651654

OPENEYE_Name (2~{E},5~{S})-2-[(5~{S})-5-carboxy-3-oxo-6,11-dihydro-5~{H}-indolizino[8,7-b]indol-2-ylidene]-3-oxo-6,11-dihydro-5~{H}-indolizino[8,7-b]indole-5-carboxylic acid

SMILES c1ccc2c(c1)c3c([nH]2)C4=CC(=C5C=C6c7c(c8ccccc8[nH]7)CC(N6C5=O)C(=O)O)C(=O)N4C(C3)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1Cc2c(C3=C/C(=C4/C=C5N(C4=O)[C@@H](Cc4c5[nH]c5c4cccc5)C(=O)O)/C(=O)N13)[nH]c1c2cccc1

InChI 1/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/f/h37,39H

InChI_3D 1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/b18-17+/t23-,24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,27,28,17,18,9,10,11,12,21,22,13,14,19,20,29,30,15,16,23,24,25,26,31,32,33,34,35,36,37,39,38,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38,39,40)/gE:(1,2)/F:1,2,3,4,5,6,7,8,27,28,17,18,9,10,11,12,21,22,13,14,19,20,29,30,15,16,23,24,25,26,31,32,33,34,35,36,39,37,40,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,39)(38,40)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;;;s15d17;s16d18;s17;s18w21;s21;s22;;;s11;s12;s25s27;s26s28;s13s15;s14s16;s19s23s29;s20s24s30;d23;d24;d25;d26;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s27;s27;s28;s28;s29;s30;s31;s32;s39;s40;/rC:;10.1983,7.6615,0;-.5,.866,0;10.6983,6.7955,0;1,0,0;9.1983,7.6615,0;0,1.7321,0;10.1983,5.9295,0;1.5,.866,0;8.6983,6.7955,0;2.4781,1.0739,0;7.7201,6.5876,0;1,1.7321,0;9.1983,5.9295,0;2.5827,2.0685,0;7.6156,5.5931,0;3.8052,3.4262,0;6.393,4.2353,0;3.4962,2.4752,0;6.702,5.1863,0;4.8052,3.4262,0;5.393,4.2353,0;5.1143,2.4752,0;5.084,5.1863,0;4.6241,-.8051,0;5.5742,8.4666,0;3.2872,.4862,0;6.9111,7.1754,0;4.2007,.8929,0;5.9976,6.7686,0;1.6691,2.4752,0;8.5291,5.1863,0;4.3052,1.8874,0;5.893,5.7741,0;6.0653,2.1662,0;4.133,5.4953,0;5.5853,-1.0808,0;4.6129,8.7423,0;3.9047,-1.4998,0;6.2935,9.1613,0;-.25,-.433,0;10.4483,8.0945,0;-1,.866,0;11.1983,6.7955,0;1.25,-.433,0;8.9483,8.0945,0;-.25,2.1651,0;10.4483,5.4964,0;3.5113,3.8308,0;6.6869,3.8308,0;3.5668,.0716,0;2.9275,.1388,0;6.6315,7.5899,0;7.2708,7.5227,0;4.6995,.9278,0;5.4988,6.7337,0;1.5652,2.9643,0;8.6331,4.6972,0;4.0257,-1.9849,0;6.1726,9.6465,0;

Duplicates ChEBI9693_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t0.sdf

Formula	C₃₀H₂₀N₄O₆
MW	532.51
InChIKey	LOHPAPKRMNSIDN-WUPVYKDLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	40
Number_Rings	8
Number_Bonds	67
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.08
logP	2.9066
PSA	146.8
MR	151.689
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.77558
PM7_Total_Energy_ev	-6469.41154
PM7_Electronic_Energy_ev	-59725.98141
PM7_Dipole_Debye	2.26334
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-1.866
PM7_COSMO_Area_square_ang	488.53
PM7_COSMO_Volue_cubic_ang	578.62
PM7_Electron_Affinity_ev	1.866
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	6.439
PM7_Global_Hardness_ev	3.2195
PM7_Global_Softness_ev	0.31060723714862554
PM7_Chemical_Potential_ev	-5.0855
PM7_Electronigativity_ev	5.0855
PM7_Back_Donation_Energy_ev	-0.804875
PM7_Electrophilicity_ev	4.01651036651654
OPENEYE_Name	(2~{E},5~{S})-2-[(5~{S})-5-carboxy-3-oxo-6,11-dihydro-5~{H}-indolizino[8,7-b]indol-2-ylidene]-3-oxo-6,11-dihydro-5~{H}-indolizino[8,7-b]indole-5-carboxylic acid
SMILES	c1ccc2c(c1)c3c([nH]2)C4=CC(=C5C=C6c7c(c8ccccc8[nH]7)CC(N6C5=O)C(=O)O)C(=O)N4C(C3)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1Cc2c(C3=C/C(=C4/C=C5N(C4=O)[C@@H](Cc4c5[nH]c5c4cccc5)C(=O)O)/C(=O)N13)[nH]c1c2cccc1
InChI	1/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/f/h37,39H
InChI_3D	1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/b18-17+/t23-,24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,27,28,17,18,9,10,11,12,21,22,13,14,19,20,29,30,15,16,23,24,25,26,31,32,33,34,35,36,37,39,38,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38,39,40)/gE:(1,2)/F:1,2,3,4,5,6,7,8,27,28,17,18,9,10,11,12,21,22,13,14,19,20,29,30,15,16,23,24,25,26,31,32,33,34,35,36,39,37,40,38/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,39)(38,40)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d7s9;d8s10;d11;d12;;;s15d17;s16d18;s17;s18w21;s21;s22;;;s11;s12;s25s27;s26s28;s13s15;s14s16;s19s23s29;s20s24s30;d23;d24;d25;d26;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s27;s27;s28;s28;s29;s30;s31;s32;s39;s40;/rC:;10.1983,7.6615,0;-.5,.866,0;10.6983,6.7955,0;1,0,0;9.1983,7.6615,0;0,1.7321,0;10.1983,5.9295,0;1.5,.866,0;8.6983,6.7955,0;2.4781,1.0739,0;7.7201,6.5876,0;1,1.7321,0;9.1983,5.9295,0;2.5827,2.0685,0;7.6156,5.5931,0;3.8052,3.4262,0;6.393,4.2353,0;3.4962,2.4752,0;6.702,5.1863,0;4.8052,3.4262,0;5.393,4.2353,0;5.1143,2.4752,0;5.084,5.1863,0;4.6241,-.8051,0;5.5742,8.4666,0;3.2872,.4862,0;6.9111,7.1754,0;4.2007,.8929,0;5.9976,6.7686,0;1.6691,2.4752,0;8.5291,5.1863,0;4.3052,1.8874,0;5.893,5.7741,0;6.0653,2.1662,0;4.133,5.4953,0;5.5853,-1.0808,0;4.6129,8.7423,0;3.9047,-1.4998,0;6.2935,9.1613,0;-.25,-.433,0;10.4483,8.0945,0;-1,.866,0;11.1983,6.7955,0;1.25,-.433,0;8.9483,8.0945,0;-.25,2.1651,0;10.4483,5.4964,0;3.5113,3.8308,0;6.6869,3.8308,0;3.5668,.0716,0;2.9275,.1388,0;6.6315,7.5899,0;7.2708,7.5227,0;4.6995,.9278,0;5.4988,6.7337,0;1.5652,2.9643,0;8.6331,4.6972,0;4.0257,-1.9849,0;6.1726,9.6465,0;
Duplicates	ChEBI9693_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t0.sdf