CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31904 (9886)

Formula C₃₄H₃₂N₄O₉

MW 640.65

InChIKey VRAHPESAMYMDQI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 1

HB_Acceptor 9

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.85

logP 3.512

PSA 176.99

MR 163.094

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.83805

PM7_Total_Energy_ev -8009.57749

PM7_Electronic_Energy_ev -86623.49878

PM7_Dipole_Debye 1.84621

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.599

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 565.48

PM7_COSMO_Volue_cubic_ang 741.49

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 10.599

PM7_Energy_Gap_ev 9.586

PM7_Global_Hardness_ev 4.793

PM7_Global_Softness_ev 0.2086375964948884

PM7_Chemical_Potential_ev -5.806

PM7_Electronigativity_ev 5.806

PM7_Back_Donation_Energy_ev -1.19825

PM7_Electrophilicity_ev 3.5165487168787815

OPENEYE_Name [2-hydroxy-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OCC2(CCCC(C2O)(COC(=O)c3cccnc3)COC(=O)c4cccnc4)COC(=O)c5cccnc5

Canonical_SMILES OC1C(CCCC1(COC(=O)c1cccnc1)COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1

InChI 1/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2

InChI_3D 1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2

AuxInfo 1/0/N:1,2,3,4,25,5,6,7,8,26,27,9,10,11,12,13,14,15,16,31,32,33,34,17,18,19,20,21,22,23,24,28,29,30,35,36,37,38,39,40,41,42,43,44,45,46,47/E:(1,2,3,4)(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)(33,34)(35,36,37,38)(39,40,41,42)(44,45,46,47)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;;;;;s5d13;s6d14;s7d15;s8d16;s17;s18;s19;s20;;s25;s25;;s26s28;s27s28;s29;s29;s30;s30;d9s13;d10s14;d11s15;d12s16;d21;d22;d23;d24;s28;s21s31;s22s32;s23s33;s24s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s31;s31;s32;s32;s33;s33;s34;s34;s43;/rC:-.8675,.4975,0;5.3297,5.1138,0;6.4146,-8.3486,0;.0402,-5.1663,0;;4.9894,4.1734,0;6.4088,-7.3486,0;1.0247,-4.9908,0;-.8675,1.5027,0;6.3197,5.2874,0;5.5456,-8.8537,0;-.6052,-4.3957,0;.8675,1.5027,0;6.6194,3.5785,0;4.6736,-7.3537,0;.725,-3.2818,0;.8675,.4975,0;5.6293,3.4049,0;5.5427,-6.8486,0;1.3704,-4.0524,0;1.7328,-.0038,0;5.285,2.466,0;5.5412,-5.8486,0;2.3556,-3.8812,0;6.3077,-1.9993,0;5.9634,-1.0605,0;5.6612,-2.7691,0;4.3326,-1.6532,0;4.9791,-.8835,0;4.6704,-2.5999,0;3.4648,-.0063,0;5.5816,.7595,0;4.673,-4.3499,0;3.6851,-2.7711,0;0,2.0104,0;6.9696,4.5206,0;4.6707,-8.3589,0;-.2661,-3.4495,0;1.7313,-1.0038,0;4.2998,2.2947,0;6.4065,-5.3473,0;2.9965,-4.6488,0;2.8132,-2.5215,0;2.5995,.495,0;5.9259,1.6984,0;4.6744,-5.3499,0;2.6999,-2.9424,0;-1.3001,.2469,0;5.0081,5.4967,0;6.8487,-8.5967,0;-.1306,-5.6363,0;0,-.5,0;4.497,4.0871,0;6.841,-7.0973,0;1.3457,-5.3742,0;-1.3012,1.7514,0;6.4898,5.7576,0;5.5485,-9.3537,0;-1.0974,-4.4835,0;1.3012,1.7514,0;6.9393,3.1942,0;4.2406,-7.1037,0;.8979,-2.8126,0;6.7403,-1.7487,0;6.6292,-2.3822,0;5.9641,-.5605,0;6.4557,-.9734,0;6.0946,-3.0184,0;5.4918,-3.2395,0;4.0122,-1.2694,0;3.2142,-.4389,0;3.7155,.4264,0;5.1122,.9317,0;6.0511,.5874,0;5.173,-4.3491,0;4.173,-4.3506,0;3.7708,-3.2637,0;3.5995,-2.2785,0;2.3813,-2.2696,0;

Duplicates ChEBI31904

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31904.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31904.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31904.sdf

Formula	C₃₄H₃₂N₄O₉
MW	640.65
InChIKey	VRAHPESAMYMDQI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	1
HB_Acceptor	9
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.85
logP	3.512
PSA	176.99
MR	163.094
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.83805
PM7_Total_Energy_ev	-8009.57749
PM7_Electronic_Energy_ev	-86623.49878
PM7_Dipole_Debye	1.84621
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.599
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	565.48
PM7_COSMO_Volue_cubic_ang	741.49
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	10.599
PM7_Energy_Gap_ev	9.586
PM7_Global_Hardness_ev	4.793
PM7_Global_Softness_ev	0.2086375964948884
PM7_Chemical_Potential_ev	-5.806
PM7_Electronigativity_ev	5.806
PM7_Back_Donation_Energy_ev	-1.19825
PM7_Electrophilicity_ev	3.5165487168787815
OPENEYE_Name	[2-hydroxy-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OCC2(CCCC(C2O)(COC(=O)c3cccnc3)COC(=O)c4cccnc4)COC(=O)c5cccnc5
Canonical_SMILES	OC1C(CCCC1(COC(=O)c1cccnc1)COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChI	1/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2
InChI_3D	1S/C34H32N4O9/c39-28(24-6-1-12-35-16-24)44-20-33(21-45-29(40)25-7-2-13-36-17-25)10-5-11-34(32(33)43,22-46-30(41)26-8-3-14-37-18-26)23-47-31(42)27-9-4-15-38-19-27/h1-4,6-9,12-19,32,43H,5,10-11,20-23H2
AuxInfo	1/0/N:1,2,3,4,25,5,6,7,8,26,27,9,10,11,12,13,14,15,16,31,32,33,34,17,18,19,20,21,22,23,24,28,29,30,35,36,37,38,39,40,41,42,43,44,45,46,47/E:(1,2,3,4)(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)(33,34)(35,36,37,38)(39,40,41,42)(44,45,46,47)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;;;;;s5d13;s6d14;s7d15;s8d16;s17;s18;s19;s20;;s25;s25;;s26s28;s27s28;s29;s29;s30;s30;d9s13;d10s14;d11s15;d12s16;d21;d22;d23;d24;s28;s21s31;s22s32;s23s33;s24s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s31;s31;s32;s32;s33;s33;s34;s34;s43;/rC:-.8675,.4975,0;5.3297,5.1138,0;6.4146,-8.3486,0;.0402,-5.1663,0;;4.9894,4.1734,0;6.4088,-7.3486,0;1.0247,-4.9908,0;-.8675,1.5027,0;6.3197,5.2874,0;5.5456,-8.8537,0;-.6052,-4.3957,0;.8675,1.5027,0;6.6194,3.5785,0;4.6736,-7.3537,0;.725,-3.2818,0;.8675,.4975,0;5.6293,3.4049,0;5.5427,-6.8486,0;1.3704,-4.0524,0;1.7328,-.0038,0;5.285,2.466,0;5.5412,-5.8486,0;2.3556,-3.8812,0;6.3077,-1.9993,0;5.9634,-1.0605,0;5.6612,-2.7691,0;4.3326,-1.6532,0;4.9791,-.8835,0;4.6704,-2.5999,0;3.4648,-.0063,0;5.5816,.7595,0;4.673,-4.3499,0;3.6851,-2.7711,0;0,2.0104,0;6.9696,4.5206,0;4.6707,-8.3589,0;-.2661,-3.4495,0;1.7313,-1.0038,0;4.2998,2.2947,0;6.4065,-5.3473,0;2.9965,-4.6488,0;2.8132,-2.5215,0;2.5995,.495,0;5.9259,1.6984,0;4.6744,-5.3499,0;2.6999,-2.9424,0;-1.3001,.2469,0;5.0081,5.4967,0;6.8487,-8.5967,0;-.1306,-5.6363,0;0,-.5,0;4.497,4.0871,0;6.841,-7.0973,0;1.3457,-5.3742,0;-1.3012,1.7514,0;6.4898,5.7576,0;5.5485,-9.3537,0;-1.0974,-4.4835,0;1.3012,1.7514,0;6.9393,3.1942,0;4.2406,-7.1037,0;.8979,-2.8126,0;6.7403,-1.7487,0;6.6292,-2.3822,0;5.9641,-.5605,0;6.4557,-.9734,0;6.0946,-3.0184,0;5.4918,-3.2395,0;4.0122,-1.2694,0;3.2142,-.4389,0;3.7155,.4264,0;5.1122,.9317,0;6.0511,.5874,0;5.173,-4.3491,0;4.173,-4.3506,0;3.7708,-3.2637,0;3.5995,-2.2785,0;2.3813,-2.2696,0;
Duplicates	ChEBI31904
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31904.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31904.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31904.sdf