CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191281 (105118)

Formula C₃₅H₄₉N₃O₃

MW 559.79

InChIKey UBHUZZQIZUIHDG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.48

logP 6.802

PSA 69.16

MR 168.486

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.2556

PM7_Total_Energy_ev -6405.24163

PM7_Electronic_Energy_ev -71667.34525

PM7_Dipole_Debye 5.56653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 579.25

PM7_COSMO_Volue_cubic_ang 725.12

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -4.3245

PM7_Electronigativity_ev 4.3245

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 2.174316968957098

OPENEYE_Name (5~{R},7~{S})-5-[(~{E})-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione

SMILES c1ccc(cc1)n2c(=O)n3n(c2=O)C(C4=C(C3)CCC(C4)O)C=C5CCCC6(C5CCC6C(C)CCCC(C)C)C

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C[C@@H]1C2=C(CC[C@@H](C2)O)Cn2n1c(=O)n(c2=O)c1ccccc1)C)C

InChI 1/C35H49N3O3/c1-23(2)10-8-11-24(3)30-17-18-31-25(12-9-19-35(30,31)4)20-32-29-21-28(39)16-15-26(29)22-36-33(40)37(34(41)38(32)36)27-13-6-5-7-14-27/h5-7,13-14,20,23-24,28,30-32,39H,8-12,15-19,21-22H2,1-4H3

InChI_3D 1S/C35H49N3O3/c1-23(2)10-8-11-24(3)30-17-18-31-25(12-9-19-35(30,31)4)20-32-29-21-28(39)16-15-26(29)22-36-33(40)37(34(41)38(32)36)27-13-6-5-7-14-27/h5-7,13-14,20,23-24,28,30-32,39H,8-12,15-19,21-22H2,1-4H3/b25-20+/t24-,28+,30-,31+,32-,35-/m1/s1

AuxInfo 1/0/N:29,30,28,27,1,2,3,31,18,33,32,16,4,5,13,17,20,19,21,12,14,15,35,34,9,7,6,25,8,24,23,22,10,11,26,37,36,38,41,39,40/E:(1,2)(6,7)(13,14)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;w9;s7;s8;s7;s9;s13;s16;;s19;s18;s8s12;s9s19;s20;s14s17;s21s23s24;s26;;;;;s31;s31;s24s28s32;s29s30s33;s6s10s11;s10s15;s11s22s37;d10;d11;s25;s1;s2;s3;s4;s5;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s41;/rC:8.0338,-.5057,0;7.536,-1.373,0;7.5366,.362,0;6.5308,-1.3727,0;6.5314,.3623,0;6.0234,-.505,0;1.7357,0,0;1.7371,-1.0057,0;3.1228,-4.4909,0;4.4313,.3108,0;4.4307,-1.3199,0;3.7253,-2.8479,0;.8679,.5078,0;.8679,-1.5035,0;2.6012,.5067,0;2.1363,-4.659,0;;1.7895,-5.6031,0;4.7727,-5.2944,0;5.0474,-6.2634,0;2.4291,-6.3791,0;2.6037,-1.5046,0;3.7663,-5.2564,0;4.2108,-6.8239,0;0,-1.0057,0;3.419,-6.2017,0;4.3811,-5.9288,0;2.2948,-8.7965,0;5.164,-11.5835,0;6.5781,-11.5629,0;4.4262,-9.4727,0;3.7088,-8.776,0;5.1435,-10.1694,0;2.9915,-8.0792,0;5.8608,-10.8662,0;5.0234,-.5047,0;3.4726,-.0003,0;3.4722,-1.0081,0;4.7406,1.2617,0;4.7394,-2.2711,0;-.5954,-2.6513,0;8.5338,-.5059,0;7.7865,-1.8058,0;7.7874,.7945,0;6.282,-1.8064,0;6.2828,.7961,0;4.2179,-2.7623,0;.5458,.8902,0;1.19,.8902,0;1.1888,-1.887,0;.5468,-1.8868,0;2.2787,.8888,0;2.9227,.8897,0;2.1388,-4.159,0;1.6443,-4.5702,0;-.4922,-.0878,0;-.1728,.4692,0;1.3577,-5.3509,0;1.4655,-5.9839,0;5.2654,-5.2091,0;4.7393,-4.7956,0;5.2808,-6.7056,0;5.5116,-6.0775,0;1.9949,-6.627,0;2.5996,-6.8492,0;2.2821,-1.8874,0;3.2738,-5.3427,0;4.5311,-7.2079,0;-.4925,-.9193,0;4.5175,-6.4099,0;4.2446,-5.4478,0;4.8621,-5.7924,0;1.9361,-8.4482,0;2.6534,-9.1449,0;1.9464,-9.1552,0;4.8054,-11.2351,0;5.5227,-11.9319,0;4.8157,-11.9422,0;6.2297,-11.9216,0;6.9265,-11.2043,0;6.9368,-11.9113,0;4.0778,-9.8314,0;4.7745,-9.114,0;4.0572,-8.4173,0;3.3605,-9.1346,0;4.7951,-10.5281,0;5.4918,-9.8108,0;2.6329,-7.7308,0;6.2092,-10.5075,0;-1.0877,-2.7391,0;

Duplicates ChEBI191281

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191281.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191281.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191281.sdf

Formula	C₃₅H₄₉N₃O₃
MW	559.79
InChIKey	UBHUZZQIZUIHDG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.48
logP	6.802
PSA	69.16
MR	168.486
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.2556
PM7_Total_Energy_ev	-6405.24163
PM7_Electronic_Energy_ev	-71667.34525
PM7_Dipole_Debye	5.56653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	579.25
PM7_COSMO_Volue_cubic_ang	725.12
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-4.3245
PM7_Electronigativity_ev	4.3245
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	2.174316968957098
OPENEYE_Name	(5~{R},7~{S})-5-[(~{E})-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione
SMILES	c1ccc(cc1)n2c(=O)n3n(c2=O)C(C4=C(C3)CCC(C4)O)C=C5CCCC6(C5CCC6C(C)CCCC(C)C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C[C@@H]1C2=C(CC[C@@H](C2)O)Cn2n1c(=O)n(c2=O)c1ccccc1)C)C
InChI	1/C35H49N3O3/c1-23(2)10-8-11-24(3)30-17-18-31-25(12-9-19-35(30,31)4)20-32-29-21-28(39)16-15-26(29)22-36-33(40)37(34(41)38(32)36)27-13-6-5-7-14-27/h5-7,13-14,20,23-24,28,30-32,39H,8-12,15-19,21-22H2,1-4H3
InChI_3D	1S/C35H49N3O3/c1-23(2)10-8-11-24(3)30-17-18-31-25(12-9-19-35(30,31)4)20-32-29-21-28(39)16-15-26(29)22-36-33(40)37(34(41)38(32)36)27-13-6-5-7-14-27/h5-7,13-14,20,23-24,28,30-32,39H,8-12,15-19,21-22H2,1-4H3/b25-20+/t24-,28+,30-,31+,32-,35-/m1/s1
AuxInfo	1/0/N:29,30,28,27,1,2,3,31,18,33,32,16,4,5,13,17,20,19,21,12,14,15,35,34,9,7,6,25,8,24,23,22,10,11,26,37,36,38,41,39,40/E:(1,2)(6,7)(13,14)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;w9;s7;s8;s7;s9;s13;s16;;s19;s18;s8s12;s9s19;s20;s14s17;s21s23s24;s26;;;;;s31;s31;s24s28s32;s29s30s33;s6s10s11;s10s15;s11s22s37;d10;d11;s25;s1;s2;s3;s4;s5;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s41;/rC:8.0338,-.5057,0;7.536,-1.373,0;7.5366,.362,0;6.5308,-1.3727,0;6.5314,.3623,0;6.0234,-.505,0;1.7357,0,0;1.7371,-1.0057,0;3.1228,-4.4909,0;4.4313,.3108,0;4.4307,-1.3199,0;3.7253,-2.8479,0;.8679,.5078,0;.8679,-1.5035,0;2.6012,.5067,0;2.1363,-4.659,0;;1.7895,-5.6031,0;4.7727,-5.2944,0;5.0474,-6.2634,0;2.4291,-6.3791,0;2.6037,-1.5046,0;3.7663,-5.2564,0;4.2108,-6.8239,0;0,-1.0057,0;3.419,-6.2017,0;4.3811,-5.9288,0;2.2948,-8.7965,0;5.164,-11.5835,0;6.5781,-11.5629,0;4.4262,-9.4727,0;3.7088,-8.776,0;5.1435,-10.1694,0;2.9915,-8.0792,0;5.8608,-10.8662,0;5.0234,-.5047,0;3.4726,-.0003,0;3.4722,-1.0081,0;4.7406,1.2617,0;4.7394,-2.2711,0;-.5954,-2.6513,0;8.5338,-.5059,0;7.7865,-1.8058,0;7.7874,.7945,0;6.282,-1.8064,0;6.2828,.7961,0;4.2179,-2.7623,0;.5458,.8902,0;1.19,.8902,0;1.1888,-1.887,0;.5468,-1.8868,0;2.2787,.8888,0;2.9227,.8897,0;2.1388,-4.159,0;1.6443,-4.5702,0;-.4922,-.0878,0;-.1728,.4692,0;1.3577,-5.3509,0;1.4655,-5.9839,0;5.2654,-5.2091,0;4.7393,-4.7956,0;5.2808,-6.7056,0;5.5116,-6.0775,0;1.9949,-6.627,0;2.5996,-6.8492,0;2.2821,-1.8874,0;3.2738,-5.3427,0;4.5311,-7.2079,0;-.4925,-.9193,0;4.5175,-6.4099,0;4.2446,-5.4478,0;4.8621,-5.7924,0;1.9361,-8.4482,0;2.6534,-9.1449,0;1.9464,-9.1552,0;4.8054,-11.2351,0;5.5227,-11.9319,0;4.8157,-11.9422,0;6.2297,-11.9216,0;6.9265,-11.2043,0;6.9368,-11.9113,0;4.0778,-9.8314,0;4.7745,-9.114,0;4.0572,-8.4173,0;3.3605,-9.1346,0;4.7951,-10.5281,0;5.4918,-9.8108,0;2.6329,-7.7308,0;6.2092,-10.5075,0;-1.0877,-2.7391,0;
Duplicates	ChEBI191281
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191281.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191281.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191281.sdf