CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9693_t1 (4458)

Formula C₃₀H₁₈N₄O₆

MW 530.5

InChIKey LGVWLGJCDLVSOA-SJDGHRHXNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 60

Number_Heavy_Atoms 40

Number_Rings 8

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.2

logP 1.6755

PSA 148.22

MR 150.354

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.60075

PM7_Total_Energy_ev -6443.67084

PM7_Electronic_Energy_ev -58551.35992

PM7_Dipole_Debye 12.60727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.342

PM7_LUMO_Energy_ev 2.685

PM7_COSMO_Area_square_ang 481.2

PM7_COSMO_Volue_cubic_ang 570.08

PM7_Electron_Affinity_ev -2.685

PM7_Ionization_Energy_ev 3.342

PM7_Energy_Gap_ev 6.027

PM7_Global_Hardness_ev 3.0135

PM7_Global_Softness_ev 0.3318400530944085

PM7_Chemical_Potential_ev -0.3285

PM7_Electronigativity_ev 0.3285

PM7_Back_Donation_Energy_ev -0.753375

PM7_Electrophilicity_ev 0.01790480338476854

OPENEYE_Name (5~{S})-2-[(5~{S})-5-carboxylato-3-hydroxy-6,11-dihydro-5~{H}-indolizino[8,7-b]indol-2-yl]-3-oxo-5,6-dihydroindolizino[8,7-b]indole-5-carboxylate

SMILES c1ccc2=NC3=C4C=C(C(=O)N4C(CC3=c2c1)C(=O)[O-])c5cc-6n(c5O)C(Cc7c6[nH]c8c7cccc8)C(=O)[O-]

Canonical_SMILES OC(=O)[C@@H]1CC2=c3ccccc3=NC2=C2N1C(=O)C(=C2)c1cc2n(c1O)[C@@H](Cc1c2[nH]c2c1cccc2)C(=O)O

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/h1-8,11-12,23-24,31,35H,9-10H2,(H,37,38)(H,39,40)/p-2/fC30H18N4O6/q-2

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/h1-8,11-12,23-24,31,35H,9-10H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1

AuxInfo 1/1/N:2,1,4,3,6,5,8,7,28,27,18,17,10,9,12,11,22,21,14,13,20,19,30,29,16,15,24,23,26,25,32,31,34,33,36,35,38,40,37,39/E:(37,38)(39,40)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHH/rB:;s1;d2;d1;s2;d3;s4;s5;d6;d9;s10;s7s9;d8s10;s11;d12;;;d15s17;s16d18;d17;s18s21;s21;d22;;;s11;s12;s25s27;s26s28;d13s15;s14s16;s19s23s29;s20s24s30;d23;s24;d25;d26;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s27;s27;s28;s28;s29;s30;s32;s36;/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;3.9047,-1.4998,0;6.2935,9.1613,0;5.5853,-1.0808,0;4.6129,8.7423,0;-.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;8.6331,4.6972,0;3.7614,5.1608,0;

Duplicates ChEBI9693_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t1.sdf

Formula	C₃₀H₁₈N₄O₆
MW	530.5
InChIKey	LGVWLGJCDLVSOA-SJDGHRHXNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	60
Number_Heavy_Atoms	40
Number_Rings	8
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.2
logP	1.6755
PSA	148.22
MR	150.354
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.60075
PM7_Total_Energy_ev	-6443.67084
PM7_Electronic_Energy_ev	-58551.35992
PM7_Dipole_Debye	12.60727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.342
PM7_LUMO_Energy_ev	2.685
PM7_COSMO_Area_square_ang	481.2
PM7_COSMO_Volue_cubic_ang	570.08
PM7_Electron_Affinity_ev	-2.685
PM7_Ionization_Energy_ev	3.342
PM7_Energy_Gap_ev	6.027
PM7_Global_Hardness_ev	3.0135
PM7_Global_Softness_ev	0.3318400530944085
PM7_Chemical_Potential_ev	-0.3285
PM7_Electronigativity_ev	0.3285
PM7_Back_Donation_Energy_ev	-0.753375
PM7_Electrophilicity_ev	0.01790480338476854
OPENEYE_Name	(5~{S})-2-[(5~{S})-5-carboxylato-3-hydroxy-6,11-dihydro-5~{H}-indolizino[8,7-b]indol-2-yl]-3-oxo-5,6-dihydroindolizino[8,7-b]indole-5-carboxylate
SMILES	c1ccc2=NC3=C4C=C(C(=O)N4C(CC3=c2c1)C(=O)[O-])c5cc-6n(c5O)C(Cc7c6[nH]c8c7cccc8)C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CC2=c3ccccc3=NC2=C2N1C(=O)C(=C2)c1cc2n(c1O)[C@@H](Cc1c2[nH]c2c1cccc2)C(=O)O
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/h1-8,11-12,23-24,31,35H,9-10H2,(H,37,38)(H,39,40)/p-2/fC30H18N4O6/q-2
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/h1-8,11-12,23-24,31,35H,9-10H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1
AuxInfo	1/1/N:2,1,4,3,6,5,8,7,28,27,18,17,10,9,12,11,22,21,14,13,20,19,30,29,16,15,24,23,26,25,32,31,34,33,36,35,38,40,37,39/E:(37,38)(39,40)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOO-O-HHHHHHHHHHHHHHHHHH/rB:;s1;d2;d1;s2;d3;s4;s5;d6;d9;s10;s7s9;d8s10;s11;d12;;;d15s17;s16d18;d17;s18s21;s21;d22;;;s11;s12;s25s27;s26s28;d13s15;s14s16;s19s23s29;s20s24s30;d23;s24;d25;d26;s25;s26;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s27;s27;s28;s28;s29;s30;s32;s36;/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;3.9047,-1.4998,0;6.2935,9.1613,0;5.5853,-1.0808,0;4.6129,8.7423,0;-.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;8.6331,4.6972,0;3.7614,5.1608,0;
Duplicates	ChEBI9693_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9693_t1.sdf