CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188594_t1 (102902)

Formula C₂₇H₃₁N₃O₂

MW 429.56

InChIKey HBGYRGSGCYTIFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 4.6147

PSA 76.83

MR 131.873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.13991

PM7_Total_Energy_ev -4882.01184

PM7_Electronic_Energy_ev -46259.59168

PM7_Dipole_Debye 3.32609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.419

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 449.22

PM7_COSMO_Volue_cubic_ang 563.92

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 7.419

PM7_Energy_Gap_ev 6.686

PM7_Global_Hardness_ev 3.343

PM7_Global_Softness_ev 0.2991325157044571

PM7_Chemical_Potential_ev -4.076

PM7_Electronigativity_ev 4.076

PM7_Back_Donation_Energy_ev -0.83575

PM7_Electrophilicity_ev 2.484860305115166

OPENEYE_Name 4-[[5-[4-methoxy-5-[(~{E})-(5-methylene-4-pentyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]-1~{H}-pyrrol-2-yl]methyl]phenol

SMILES c1cc(ccc1Cc2ccc([nH]2)c3cc(c([nH]3)C=c4cc(c(=C)[nH]4)CCCCC)OC)O

Canonical_SMILES CCCCCc1c/c(=Cc2[nH]c(cc2OC)c2ccc([nH]2)Cc2ccc(cc2)O)/[nH]c1=C

InChI 1/C27H31N3O2/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19/h8-13,15-17,28-31H,2,4-7,14H2,1,3H3

InChI_3D 1S/C27H31N3O2/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19/h8-13,15-17,28-31H,2,4-7,14H2,1,3H3/b22-16+

AuxInfo 1/0/N:21,20,22,25,27,26,24,1,2,6,3,4,5,23,7,19,15,14,8,9,13,12,10,11,16,18,17,30,29,28,31,32/E:(8,9)(11,12)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;d7;s3d4;d5;s7;d6;s9;;s11d15;s15;d17;w12s18;d14;;;s8s13;s9;s21;s24;s25s26;s16s18;s11s13;s12s14;s10;s17s22;s1;s2;s3;s4;s5;s6;s7;s15;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;;1.0015,0,0;-5.3939,1.9638,0;3.2163,1.5672,0;-6.3741,2.1694,0;5.1292,2.1857,0;-.3065,.9518,0;-4.8985,2.8324,0;1.3133,.9518,0;-6.4838,3.1649,0;-2.0646,.6699,0;-1.2577,1.2604,0;-2.8753,1.2579,0;-2.5689,2.2114,0;-3.1585,3.0191,0;-7.3518,3.6614,0;-10.0769,-1.1905,0;-4.0317,-.0316,0;2.2648,1.2595,0;-7.1146,1.4974,0;-9.3363,-.5185,0;-7.8552,.8254,0;-8.5958,.1535,0;-1.5643,2.2127,0;.5008,1.5426,0;-5.5673,3.5763,0;6.0806,2.4934,0;-3.8258,.9469,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;-.2944,-.4041,0;1.2949,-.4049,0;-5.1887,1.5078,0;-2.0635,.1699,0;-2.9561,3.4764,0;-7.3538,4.1614,0;-7.7838,3.4097,0;-10.4129,-.8202,0;-9.7409,-1.5608,0;-10.4472,-1.5265,0;-3.5424,-.1346,0;-4.521,.0713,0;-4.1346,-.5209,0;2.4186,.7837,0;2.1109,1.7352,0;-7.4506,1.8677,0;-6.7786,1.1271,0;-9.0003,-.8888,0;-9.6723,-.1482,0;-8.1912,1.1957,0;-7.5192,.4552,0;-8.2598,-.2168,0;-8.9318,.5237,0;-1.2701,2.617,0;.5,2.0426,0;-5.4639,4.0655,0;6.1853,2.9823,0;

Duplicates ChEBI188594_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t1.sdf

Formula	C₂₇H₃₁N₃O₂
MW	429.56
InChIKey	HBGYRGSGCYTIFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	4.6147
PSA	76.83
MR	131.873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.13991
PM7_Total_Energy_ev	-4882.01184
PM7_Electronic_Energy_ev	-46259.59168
PM7_Dipole_Debye	3.32609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.419
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	449.22
PM7_COSMO_Volue_cubic_ang	563.92
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	7.419
PM7_Energy_Gap_ev	6.686
PM7_Global_Hardness_ev	3.343
PM7_Global_Softness_ev	0.2991325157044571
PM7_Chemical_Potential_ev	-4.076
PM7_Electronigativity_ev	4.076
PM7_Back_Donation_Energy_ev	-0.83575
PM7_Electrophilicity_ev	2.484860305115166
OPENEYE_Name	4-[[5-[4-methoxy-5-[(~{E})-(5-methylene-4-pentyl-pyrrol-2-ylidene)methyl]-1~{H}-pyrrol-2-yl]-1~{H}-pyrrol-2-yl]methyl]phenol
SMILES	c1cc(ccc1Cc2ccc([nH]2)c3cc(c([nH]3)C=c4cc(c(=C)[nH]4)CCCCC)OC)O
Canonical_SMILES	CCCCCc1c/c(=Cc2[nH]c(cc2OC)c2ccc([nH]2)Cc2ccc(cc2)O)/[nH]c1=C
InChI	1/C27H31N3O2/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19/h8-13,15-17,28-31H,2,4-7,14H2,1,3H3
InChI_3D	1S/C27H31N3O2/c1-4-5-6-7-20-15-22(28-18(20)2)16-26-27(32-3)17-25(30-26)24-13-10-21(29-24)14-19-8-11-23(31)12-9-19/h8-13,15-17,28-31H,2,4-7,14H2,1,3H3/b22-16+
AuxInfo	1/0/N:21,20,22,25,27,26,24,1,2,6,3,4,5,23,7,19,15,14,8,9,13,12,10,11,16,18,17,30,29,28,31,32/E:(8,9)(11,12)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;;s1d2;d7;s3d4;d5;s7;d6;s9;;s11d15;s15;d17;w12s18;d14;;;s8s13;s9;s21;s24;s25s26;s16s18;s11s13;s12s14;s10;s17s22;s1;s2;s3;s4;s5;s6;s7;s15;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:3.4227,2.5457,0;3.9566,.8948,0;4.3792,2.8549,0;4.913,1.2041,0;;1.0015,0,0;-5.3939,1.9638,0;3.2163,1.5672,0;-6.3741,2.1694,0;5.1292,2.1857,0;-.3065,.9518,0;-4.8985,2.8324,0;1.3133,.9518,0;-6.4838,3.1649,0;-2.0646,.6699,0;-1.2577,1.2604,0;-2.8753,1.2579,0;-2.5689,2.2114,0;-3.1585,3.0191,0;-7.3518,3.6614,0;-10.0769,-1.1905,0;-4.0317,-.0316,0;2.2648,1.2595,0;-7.1146,1.4974,0;-9.3363,-.5185,0;-7.8552,.8254,0;-8.5958,.1535,0;-1.5643,2.2127,0;.5008,1.5426,0;-5.5673,3.5763,0;6.0806,2.4934,0;-3.8258,.9469,0;3.0511,2.8802,0;3.8512,.406,0;4.4824,3.3442,0;5.2831,.8679,0;-.2944,-.4041,0;1.2949,-.4049,0;-5.1887,1.5078,0;-2.0635,.1699,0;-2.9561,3.4764,0;-7.3538,4.1614,0;-7.7838,3.4097,0;-10.4129,-.8202,0;-9.7409,-1.5608,0;-10.4472,-1.5265,0;-3.5424,-.1346,0;-4.521,.0713,0;-4.1346,-.5209,0;2.4186,.7837,0;2.1109,1.7352,0;-7.4506,1.8677,0;-6.7786,1.1271,0;-9.0003,-.8888,0;-9.6723,-.1482,0;-8.1912,1.1957,0;-7.5192,.4552,0;-8.2598,-.2168,0;-8.9318,.5237,0;-1.2701,2.617,0;.5,2.0426,0;-5.4639,4.0655,0;6.1853,2.9823,0;
Duplicates	ChEBI188594_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t1.sdf