CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29702_t1 (8776)

Formula C₂₅H₃₅N₃O

MW 393.57

InChIKey INGYJAGBLGEUCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.16

logP 5.4866

PSA 56.6

MR 124.273

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.83864

PM7_Total_Energy_ev -4395.58707

PM7_Electronic_Energy_ev -35919.29875

PM7_Dipole_Debye 3.32507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.492

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 491.52

PM7_COSMO_Volue_cubic_ang 528.99

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 7.492

PM7_Energy_Gap_ev 6.641

PM7_Global_Hardness_ev 3.3205

PM7_Global_Softness_ev 0.30115946393615417

PM7_Chemical_Potential_ev -4.1715

PM7_Electronigativity_ev 4.1715

PM7_Back_Donation_Energy_ev -0.830125

PM7_Electrophilicity_ev 2.6202999924710135

OPENEYE_Name 3-methoxy-5-(1~{H}-pyrrol-2-yl)-2-[(~{E})-[(5~{E})-5-undecylidenepyrrol-2-ylidene]methyl]-1~{H}-pyrrole

SMILES c1cc([nH]c1)c2cc(c([nH]2)C=c3ccc(=CCCCCCCCCCC)[nH]3)OC

Canonical_SMILES CCCCCCCCCC/C=c/1cc/c(=Cc2[nH]c(cc2OC)c2ccc[nH]2)/[nH]1

InChI 1/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12-19,26-28H,3-11H2,1-2H3

InChI_3D 1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12-19,26-28H,3-11H2,1-2H3/b20-13+,21-18+

AuxInfo 1/0/N:14,15,17,19,21,23,25,24,22,20,18,1,16,2,4,3,5,13,9,8,7,6,10,12,11,27,28,26,29/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;d1;d2;s3;s4;;s6d9;s9;d11;w7s12;;;w8;s14;s16;s17;s18;s19;s20;s21;s22;s23s24;s10s12;s5s6;s7s8;s11s15;s1;s2;s3;s4;s5;s9;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:;1.0015,0,0;6.0278,3.1149,0;6.9424,3.523,0;-.3065,.9518,0;1.3133,.9518,0;6.1358,2.1208,0;7.615,2.7808,0;2.5722,2.211,0;2.2648,1.2595,0;3.5737,2.21,0;3.8846,1.2579,0;4.8358,.9493,0;14.5051,-5.1895,0;3.7544,3.9326,0;8.6093,2.8876,0;13.9155,-4.3818,0;9.1989,2.0799,0;13.326,-3.5741,0;9.7885,1.2721,0;12.7364,-2.7664,0;10.378,.4644,0;12.1468,-1.9587,0;10.9676,-.3433,0;11.5572,-1.151,0;3.0715,.6679,0;.5008,1.5426,0;7.1138,1.9102,0;4.1613,3.0191,0;-.2944,-.4041,0;1.2949,-.4049,0;5.5943,3.3639,0;7.0454,4.0122,0;-.7821,1.1061,0;2.2782,2.6154,0;4.9399,.4602,0;14.1013,-5.4843,0;14.909,-4.8947,0;14.7999,-5.5934,0;4.2111,4.1361,0;3.2977,3.7291,0;3.5509,4.3893,0;8.8116,3.3448,0;14.3194,-4.087,0;13.5117,-4.6766,0;8.795,1.7851,0;9.6027,2.3746,0;13.7298,-3.2793,0;12.9221,-3.8689,0;9.3846,.9774,0;10.1923,1.5669,0;13.1402,-2.4716,0;12.3325,-3.0612,0;9.9742,.1696,0;10.7819,.7592,0;12.5507,-1.6639,0;11.7429,-2.2535,0;10.5638,-.6381,0;11.3715,-.0485,0;11.9611,-.8562,0;11.1534,-1.4458,0;3.0702,.1679,0;.5,2.0426,0;7.3168,1.4533,0;

Duplicates ChEBI29702_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t1.sdf

Formula	C₂₅H₃₅N₃O
MW	393.57
InChIKey	INGYJAGBLGEUCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.16
logP	5.4866
PSA	56.6
MR	124.273
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.83864
PM7_Total_Energy_ev	-4395.58707
PM7_Electronic_Energy_ev	-35919.29875
PM7_Dipole_Debye	3.32507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.492
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	491.52
PM7_COSMO_Volue_cubic_ang	528.99
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	7.492
PM7_Energy_Gap_ev	6.641
PM7_Global_Hardness_ev	3.3205
PM7_Global_Softness_ev	0.30115946393615417
PM7_Chemical_Potential_ev	-4.1715
PM7_Electronigativity_ev	4.1715
PM7_Back_Donation_Energy_ev	-0.830125
PM7_Electrophilicity_ev	2.6202999924710135
OPENEYE_Name	3-methoxy-5-(1~{H}-pyrrol-2-yl)-2-[(~{E})-[(5~{E})-5-undecylidenepyrrol-2-ylidene]methyl]-1~{H}-pyrrole
SMILES	c1cc([nH]c1)c2cc(c([nH]2)C=c3ccc(=CCCCCCCCCCC)[nH]3)OC
Canonical_SMILES	CCCCCCCCCC/C=c/1cc/c(=Cc2[nH]c(cc2OC)c2ccc[nH]2)/[nH]1
InChI	1/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12-19,26-28H,3-11H2,1-2H3
InChI_3D	1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12-19,26-28H,3-11H2,1-2H3/b20-13+,21-18+
AuxInfo	1/0/N:14,15,17,19,21,23,25,24,22,20,18,1,16,2,4,3,5,13,9,8,7,6,10,12,11,27,28,26,29/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;d1;d2;s3;s4;;s6d9;s9;d11;w7s12;;;w8;s14;s16;s17;s18;s19;s20;s21;s22;s23s24;s10s12;s5s6;s7s8;s11s15;s1;s2;s3;s4;s5;s9;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:;1.0015,0,0;6.0278,3.1149,0;6.9424,3.523,0;-.3065,.9518,0;1.3133,.9518,0;6.1358,2.1208,0;7.615,2.7808,0;2.5722,2.211,0;2.2648,1.2595,0;3.5737,2.21,0;3.8846,1.2579,0;4.8358,.9493,0;14.5051,-5.1895,0;3.7544,3.9326,0;8.6093,2.8876,0;13.9155,-4.3818,0;9.1989,2.0799,0;13.326,-3.5741,0;9.7885,1.2721,0;12.7364,-2.7664,0;10.378,.4644,0;12.1468,-1.9587,0;10.9676,-.3433,0;11.5572,-1.151,0;3.0715,.6679,0;.5008,1.5426,0;7.1138,1.9102,0;4.1613,3.0191,0;-.2944,-.4041,0;1.2949,-.4049,0;5.5943,3.3639,0;7.0454,4.0122,0;-.7821,1.1061,0;2.2782,2.6154,0;4.9399,.4602,0;14.1013,-5.4843,0;14.909,-4.8947,0;14.7999,-5.5934,0;4.2111,4.1361,0;3.2977,3.7291,0;3.5509,4.3893,0;8.8116,3.3448,0;14.3194,-4.087,0;13.5117,-4.6766,0;8.795,1.7851,0;9.6027,2.3746,0;13.7298,-3.2793,0;12.9221,-3.8689,0;9.3846,.9774,0;10.1923,1.5669,0;13.1402,-2.4716,0;12.3325,-3.0612,0;9.9742,.1696,0;10.7819,.7592,0;12.5507,-1.6639,0;11.7429,-2.2535,0;10.5638,-.6381,0;11.3715,-.0485,0;11.9611,-.8562,0;11.1534,-1.4458,0;3.0702,.1679,0;.5,2.0426,0;7.3168,1.4533,0;
Duplicates	ChEBI29702_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t1.sdf