CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29702_t0 (8775)

Formula C₂₅H₃₅N₃O

MW 393.57

InChIKey HIYSWASSDOXZLC-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 13

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.19

logP 6.2258

PSA 53.17

MR 127.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.11813

PM7_Total_Energy_ev -4395.67765

PM7_Electronic_Energy_ev -35692.04407

PM7_Dipole_Debye 4.63782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.118

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 492.9

PM7_COSMO_Volue_cubic_ang 531.03

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 8.118

PM7_Energy_Gap_ev 6.89

PM7_Global_Hardness_ev 3.445

PM7_Global_Softness_ev 0.29027576197387517

PM7_Chemical_Potential_ev -4.673

PM7_Electronigativity_ev 4.673

PM7_Back_Donation_Energy_ev -0.86125

PM7_Electrophilicity_ev 3.169365602322206

OPENEYE_Name (2~{Z})-3-methoxy-5-(1~{H}-pyrrol-2-yl)-2-[(5-undecyl-1~{H}-pyrrol-2-yl)methylene]pyrrole

SMILES c1cc([nH]c1)C2=NC(=Cc3ccc([nH]3)CCCCCCCCCCC)C(=C2)OC

Canonical_SMILES CCCCCCCCCCCc1ccc([nH]1)/C=C/1N=C(C=C1OC)c1ccc[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/h12,14-19,26-27H,3-11,13H2,1-2H3

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/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18-

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;;s3;d1;d2;d3;d4;;s6s9;d9;s11;s7w12;;;s8;s14;s16;s17;s18;s19;s20;s21;s22;s23s24;d10s12;s5s6;s7s8;s11s15;s1;s2;s3;s4;s5;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;/rC:;1.0015,0,0;6.5764,3.5708,0;7.4901,3.1609,0;-.3065,.9518,0;1.3133,.9518,0;5.9072,2.8278,0;7.3851,2.1648,0;3.0711,.6682,0;2.2648,1.2595,0;3.8824,1.2554,0;3.577,2.2092,0;4.1673,3.0163,0;15.5493,-5.2071,0;5.0375,-.0353,0;8.1273,1.4947,0;14.8071,-4.5369,0;8.8695,.8245,0;14.0649,-3.8667,0;9.6117,.1543,0;13.3227,-3.1965,0;10.3539,-.5159,0;12.5805,-2.5264,0;11.0961,-1.186,0;11.8383,-1.8562,0;2.5724,2.2114,0;.5008,1.5426,0;6.4019,1.9583,0;4.8326,.9435,0;-.2944,-.4041,0;1.2949,-.4049,0;6.4732,4.06,0;7.9236,3.4102,0;-.7821,1.1061,0;3.0696,.1682,0;3.9654,3.4737,0;15.2143,-5.5782,0;15.8844,-4.836,0;15.9204,-5.5421,0;4.5481,-.1378,0;5.5269,.0672,0;5.14,-.5247,0;7.7922,1.1236,0;8.4624,1.8658,0;15.1422,-4.1658,0;14.472,-4.908,0;8.5344,.4534,0;9.2046,1.1956,0;14.4,-3.4956,0;13.7298,-4.2378,0;9.2766,-.2168,0;9.9468,.5254,0;13.6578,-2.8254,0;12.9876,-3.5676,0;10.0188,-.887,0;10.689,-.1448,0;12.9156,-2.1553,0;12.2454,-2.8975,0;10.761,-1.5571,0;11.4312,-.8149,0;12.1734,-1.4851,0;11.5032,-2.2273,0;.5,2.0426,0;6.1966,1.5024,0;

Duplicates ChEBI29702_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t0.sdf

Formula	C₂₅H₃₅N₃O
MW	393.57
InChIKey	HIYSWASSDOXZLC-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	13
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.19
logP	6.2258
PSA	53.17
MR	127.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.11813
PM7_Total_Energy_ev	-4395.67765
PM7_Electronic_Energy_ev	-35692.04407
PM7_Dipole_Debye	4.63782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.118
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	492.9
PM7_COSMO_Volue_cubic_ang	531.03
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	8.118
PM7_Energy_Gap_ev	6.89
PM7_Global_Hardness_ev	3.445
PM7_Global_Softness_ev	0.29027576197387517
PM7_Chemical_Potential_ev	-4.673
PM7_Electronigativity_ev	4.673
PM7_Back_Donation_Energy_ev	-0.86125
PM7_Electrophilicity_ev	3.169365602322206
OPENEYE_Name	(2~{Z})-3-methoxy-5-(1~{H}-pyrrol-2-yl)-2-[(5-undecyl-1~{H}-pyrrol-2-yl)methylene]pyrrole
SMILES	c1cc([nH]c1)C2=NC(=Cc3ccc([nH]3)CCCCCCCCCCC)C(=C2)OC
Canonical_SMILES	CCCCCCCCCCCc1ccc([nH]1)/C=C/1N=C(C=C1OC)c1ccc[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/h12,14-19,26-27H,3-11,13H2,1-2H3
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/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18-
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;;s3;d1;d2;d3;d4;;s6s9;d9;s11;s7w12;;;s8;s14;s16;s17;s18;s19;s20;s21;s22;s23s24;d10s12;s5s6;s7s8;s11s15;s1;s2;s3;s4;s5;s9;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;/rC:;1.0015,0,0;6.5764,3.5708,0;7.4901,3.1609,0;-.3065,.9518,0;1.3133,.9518,0;5.9072,2.8278,0;7.3851,2.1648,0;3.0711,.6682,0;2.2648,1.2595,0;3.8824,1.2554,0;3.577,2.2092,0;4.1673,3.0163,0;15.5493,-5.2071,0;5.0375,-.0353,0;8.1273,1.4947,0;14.8071,-4.5369,0;8.8695,.8245,0;14.0649,-3.8667,0;9.6117,.1543,0;13.3227,-3.1965,0;10.3539,-.5159,0;12.5805,-2.5264,0;11.0961,-1.186,0;11.8383,-1.8562,0;2.5724,2.2114,0;.5008,1.5426,0;6.4019,1.9583,0;4.8326,.9435,0;-.2944,-.4041,0;1.2949,-.4049,0;6.4732,4.06,0;7.9236,3.4102,0;-.7821,1.1061,0;3.0696,.1682,0;3.9654,3.4737,0;15.2143,-5.5782,0;15.8844,-4.836,0;15.9204,-5.5421,0;4.5481,-.1378,0;5.5269,.0672,0;5.14,-.5247,0;7.7922,1.1236,0;8.4624,1.8658,0;15.1422,-4.1658,0;14.472,-4.908,0;8.5344,.4534,0;9.2046,1.1956,0;14.4,-3.4956,0;13.7298,-4.2378,0;9.2766,-.2168,0;9.9468,.5254,0;13.6578,-2.8254,0;12.9876,-3.5676,0;10.0188,-.887,0;10.689,-.1448,0;12.9156,-2.1553,0;12.2454,-2.8975,0;10.761,-1.5571,0;11.4312,-.8149,0;12.1734,-1.4851,0;11.5032,-2.2273,0;.5,2.0426,0;6.1966,1.5024,0;
Duplicates	ChEBI29702_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29702_t0.sdf