CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188594_t0 (102901)

Formula C₂₇H₃₁N₃O₂

MW 429.56

InChIKey NUSDKVPRHNDAJA-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 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 5.49

PSA 73.4

MR 135.093

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.81129

PM7_Total_Energy_ev -4882.12994

PM7_Electronic_Energy_ev -45237.96515

PM7_Dipole_Debye 4.23989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.973

PM7_LUMO_Energy_ev -1.152

PM7_COSMO_Area_square_ang 467.44

PM7_COSMO_Volue_cubic_ang 563.54

PM7_Electron_Affinity_ev 1.152

PM7_Ionization_Energy_ev 7.973

PM7_Energy_Gap_ev 6.821

PM7_Global_Hardness_ev 3.4105

PM7_Global_Softness_ev 0.2932121389825539

PM7_Chemical_Potential_ev -4.5625

PM7_Electronigativity_ev 4.5625

PM7_Back_Donation_Energy_ev -0.852625

PM7_Electrophilicity_ev 3.0518115012461515

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

SMILES c1cc(ccc1Cc2ccc([nH]2)C3=NC(=Cc4cc(c([nH]4)C)CCCCC)C(=C3)OC)O

Canonical_SMILES CCCCCc1cc([nH]c1C)/C=C/1N=C(C=C1OC)c1ccc([nH]1)Cc1ccc(cc1)O

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/h8-13,15-17,28-29,31H,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/h8-13,15-17,28-29,31H,4-7,14H2,1-3H3/b26-16-

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;s7;s3d4;d5;d7;d6;d9;;s11s15;d15;s17;s12w18;s14;;;s8s13;s9;s21;s24;s25s26;d16s18;s11s13;s12s14;s10;s17s22;s1;s2;s3;s4;s5;s6;s7;s15;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;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;-3.2583,4.7969,0;3.2163,1.5672,0;-2.5901,5.5429,0;5.1292,2.1857,0;-.3065,.9518,0;-2.7538,3.9336,0;1.3133,.9518,0;-1.6731,5.1402,0;-2.0646,.6699,0;-1.2577,1.2604,0;-2.8753,1.2579,0;-2.5689,2.2114,0;-3.1585,3.0191,0;-.8091,5.6437,0;-6.8699,6.4066,0;-4.0317,-.0316,0;2.2648,1.2595,0;-2.9606,7.2533,0;-5.8926,6.6183,0;-3.9379,7.0416,0;-4.9152,6.83,0;-1.5643,2.2127,0;.5008,1.5426,0;-1.7751,4.1408,0;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;-3.7558,4.8472,0;-2.0635,.1699,0;-3.6556,2.9658,0;-.5574,5.2117,0;-1.0609,6.0757,0;-.3771,5.8954,0;-6.9758,6.8953,0;-6.7641,5.9179,0;-7.3586,6.3008,0;-3.5424,-.1346,0;-4.521,.0713,0;-4.1346,-.5209,0;2.4186,.7837,0;2.1109,1.7352,0;-2.4719,7.3591,0;-3.0664,7.742,0;-5.7868,6.1296,0;-5.9984,7.107,0;-4.0437,7.5303,0;-3.8321,6.553,0;-4.8094,6.3413,0;-5.0211,7.3186,0;.5,2.0426,0;-1.4032,3.8066,0;6.1853,2.9823,0;

Duplicates ChEBI188594_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t0.sdf

Formula	C₂₇H₃₁N₃O₂
MW	429.56
InChIKey	NUSDKVPRHNDAJA-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	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	5.49
PSA	73.4
MR	135.093
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.81129
PM7_Total_Energy_ev	-4882.12994
PM7_Electronic_Energy_ev	-45237.96515
PM7_Dipole_Debye	4.23989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.973
PM7_LUMO_Energy_ev	-1.152
PM7_COSMO_Area_square_ang	467.44
PM7_COSMO_Volue_cubic_ang	563.54
PM7_Electron_Affinity_ev	1.152
PM7_Ionization_Energy_ev	7.973
PM7_Energy_Gap_ev	6.821
PM7_Global_Hardness_ev	3.4105
PM7_Global_Softness_ev	0.2932121389825539
PM7_Chemical_Potential_ev	-4.5625
PM7_Electronigativity_ev	4.5625
PM7_Back_Donation_Energy_ev	-0.852625
PM7_Electrophilicity_ev	3.0518115012461515
OPENEYE_Name	4-[[5-[(5~{Z})-4-methoxy-5-[(5-methyl-4-pentyl-1~{H}-pyrrol-2-yl)methylene]pyrrol-2-yl]-1~{H}-pyrrol-2-yl]methyl]phenol
SMILES	c1cc(ccc1Cc2ccc([nH]2)C3=NC(=Cc4cc(c([nH]4)C)CCCCC)C(=C3)OC)O
Canonical_SMILES	CCCCCc1cc([nH]c1C)/C=C/1N=C(C=C1OC)c1ccc([nH]1)Cc1ccc(cc1)O
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/h8-13,15-17,28-29,31H,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/h8-13,15-17,28-29,31H,4-7,14H2,1-3H3/b26-16-
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;s7;s3d4;d5;d7;d6;d9;;s11s15;d15;s17;s12w18;s14;;;s8s13;s9;s21;s24;s25s26;d16s18;s11s13;s12s14;s10;s17s22;s1;s2;s3;s4;s5;s6;s7;s15;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;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;-3.2583,4.7969,0;3.2163,1.5672,0;-2.5901,5.5429,0;5.1292,2.1857,0;-.3065,.9518,0;-2.7538,3.9336,0;1.3133,.9518,0;-1.6731,5.1402,0;-2.0646,.6699,0;-1.2577,1.2604,0;-2.8753,1.2579,0;-2.5689,2.2114,0;-3.1585,3.0191,0;-.8091,5.6437,0;-6.8699,6.4066,0;-4.0317,-.0316,0;2.2648,1.2595,0;-2.9606,7.2533,0;-5.8926,6.6183,0;-3.9379,7.0416,0;-4.9152,6.83,0;-1.5643,2.2127,0;.5008,1.5426,0;-1.7751,4.1408,0;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;-3.7558,4.8472,0;-2.0635,.1699,0;-3.6556,2.9658,0;-.5574,5.2117,0;-1.0609,6.0757,0;-.3771,5.8954,0;-6.9758,6.8953,0;-6.7641,5.9179,0;-7.3586,6.3008,0;-3.5424,-.1346,0;-4.521,.0713,0;-4.1346,-.5209,0;2.4186,.7837,0;2.1109,1.7352,0;-2.4719,7.3591,0;-3.0664,7.742,0;-5.7868,6.1296,0;-5.9984,7.107,0;-4.0437,7.5303,0;-3.8321,6.553,0;-4.8094,6.3413,0;-5.0211,7.3186,0;.5,2.0426,0;-1.4032,3.8066,0;6.1853,2.9823,0;
Duplicates	ChEBI188594_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188594_t0.sdf