CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32041_t0 (9994)

Formula C₂₅H₂₆N₆O

MW 426.52

InChIKey KCTFTBCZZUBAKN-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 4.6401

PSA 89.35

MR 123.824

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.38554

PM7_Total_Energy_ev -4832.30751

PM7_Electronic_Energy_ev -45348.56457

PM7_Dipole_Debye 7.41641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 419.59

PM7_COSMO_Volue_cubic_ang 520.71

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 3.2097866972477065

OPENEYE_Name 2-propyl-3-[[4-[2-(1~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one

SMILES c1ccc(c(c1)c2ccc(cc2)Cn3c4c(nc3CCC)CCCCC4=O)c5nnn[nH]5

Canonical_SMILES CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)C(=O)CCCC2

InChI 1/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)/f/h27H

InChI_3D 1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)

AuxInfo 1/1/N:22,25,1,2,20,21,24,3,4,18,19,7,8,5,6,23,12,9,10,11,14,17,16,13,15,26,27,30,28,29,31,32/E:(12,13)(14,15)(27,28)(29,30)/F:22,25,1,2,20,21,24,3,4,18,19,7,8,5,6,23,12,9,10,11,14,17,16,13,15,26,30,27,29,28,31,32/E:(12,13)(14,15)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;;d13;s11;;s13;s14;s17;s18;s19s20;;s12;s16;s22s24;s14d16;d15;s27;d28;s15s29;s13s16s23;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:6.1898,-7.4575,0;5.5212,-8.2013,0;5.8854,-6.5049,0;4.5384,-7.9902,0;3.3925,-4.4169,0;5.0452,-3.889,0;3.0866,-3.4594,0;4.7394,-2.9315,0;4.3702,-4.6269,0;4.9026,-6.2939,0;4.2242,-7.0355,0;3.7585,-2.7118,0;2.1989,-.4923,0;2.2003,.5077,0;3.2464,-6.8256,0;3.7428,.0008,0;1.4131,-1.1217,0;1.4123,1.1345,0;.434,-.9043,0;.4318,.9084,0;;6.7428,-.0142,0;3.4543,-1.7592,0;4.7428,-.0042,0;5.7428,-.0092,0;3.1582,.8139,0;2.8444,-5.9099,0;1.8481,-6.0121,0;1.6351,-6.9909,0;2.5037,-7.4958,0;3.15,-.8066,0;1.6395,-2.0957,0;6.6786,-7.5625,0;5.6755,-8.6769,0;6.2213,-6.1345,0;4.2042,-8.3621,0;3.0566,-4.7873,0;5.5336,-3.9961,0;2.5978,-3.3544,0;5.0769,-2.5626,0;1.1945,1.5846,0;1.8027,1.4469,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;6.7453,.4858,0;6.7403,-.5141,0;7.2428,-.0166,0;2.978,-1.9113,0;3.9306,-1.6071,0;4.7453,.4958,0;4.7403,-.5042,0;5.7403,-.5092,0;5.7453,.4908,0;2.5554,-7.9931,0;

Duplicates ChEBI32041_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32041_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32041_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32041_t0.sdf

Formula	C₂₅H₂₆N₆O
MW	426.52
InChIKey	KCTFTBCZZUBAKN-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	4.6401
PSA	89.35
MR	123.824
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.38554
PM7_Total_Energy_ev	-4832.30751
PM7_Electronic_Energy_ev	-45348.56457
PM7_Dipole_Debye	7.41641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	419.59
PM7_COSMO_Volue_cubic_ang	520.71
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	3.2097866972477065
OPENEYE_Name	2-propyl-3-[[4-[2-(1~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one
SMILES	c1ccc(c(c1)c2ccc(cc2)Cn3c4c(nc3CCC)CCCCC4=O)c5nnn[nH]5
Canonical_SMILES	CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1[nH]nnn1)C(=O)CCCC2
InChI	1/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)/f/h27H
InChI_3D	1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)
AuxInfo	1/1/N:22,25,1,2,20,21,24,3,4,18,19,7,8,5,6,23,12,9,10,11,14,17,16,13,15,26,27,30,28,29,31,32/E:(12,13)(14,15)(27,28)(29,30)/F:22,25,1,2,20,21,24,3,4,18,19,7,8,5,6,23,12,9,10,11,14,17,16,13,15,26,30,27,29,28,31,32/E:(12,13)(14,15)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;;d13;s11;;s13;s14;s17;s18;s19s20;;s12;s16;s22s24;s14d16;d15;s27;d28;s15s29;s13s16s23;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:6.1898,-7.4575,0;5.5212,-8.2013,0;5.8854,-6.5049,0;4.5384,-7.9902,0;3.3925,-4.4169,0;5.0452,-3.889,0;3.0866,-3.4594,0;4.7394,-2.9315,0;4.3702,-4.6269,0;4.9026,-6.2939,0;4.2242,-7.0355,0;3.7585,-2.7118,0;2.1989,-.4923,0;2.2003,.5077,0;3.2464,-6.8256,0;3.7428,.0008,0;1.4131,-1.1217,0;1.4123,1.1345,0;.434,-.9043,0;.4318,.9084,0;;6.7428,-.0142,0;3.4543,-1.7592,0;4.7428,-.0042,0;5.7428,-.0092,0;3.1582,.8139,0;2.8444,-5.9099,0;1.8481,-6.0121,0;1.6351,-6.9909,0;2.5037,-7.4958,0;3.15,-.8066,0;1.6395,-2.0957,0;6.6786,-7.5625,0;5.6755,-8.6769,0;6.2213,-6.1345,0;4.2042,-8.3621,0;3.0566,-4.7873,0;5.5336,-3.9961,0;2.5978,-3.3544,0;5.0769,-2.5626,0;1.1945,1.5846,0;1.8027,1.4469,0;.4357,-1.4043,0;-.0533,-1.0161,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;6.7453,.4858,0;6.7403,-.5141,0;7.2428,-.0166,0;2.978,-1.9113,0;3.9306,-1.6071,0;4.7453,.4958,0;4.7403,-.5042,0;5.7403,-.5092,0;5.7453,.4908,0;2.5554,-7.9931,0;
Duplicates	ChEBI32041_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32041_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32041_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32041_t0.sdf