CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198144 (2541051)

Formula C₃₂H₄₅N₃O₂

MW 503.73

InChIKey NBXULIJPMIRWSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.48

logP 5.9762

PSA 52.65

MR 161.358

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.24185

PM7_Total_Energy_ev -5688.12786

PM7_Electronic_Energy_ev -66638.54996

PM7_Dipole_Debye 2.53976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.344

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 469.81

PM7_COSMO_Volue_cubic_ang 649.88

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 8.344

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.0715

PM7_Electronigativity_ev 4.0715

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 1.9399780280866004

OPENEYE_Name (1~{S},4~{S},7~{S},9~{S})-9-[[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]methyl]-4-isopropyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

SMILES c1ccc2c(c1)C3(CC4C(=O)N(C(C(=O)N4C3N2)C(C)C)C)CC5C(=C)CCC6C5(CCCC6(C)C)C

Canonical_SMILES O=C1N(C)[C@@H](C(C)C)C(=O)N2[C@H]1C[C@@]1([C@H]2Nc2c1cccc2)C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI 1/C32H45N3O2/c1-19(2)26-28(37)35-24(27(36)34(26)7)18-32(21-11-8-9-12-23(21)33-29(32)35)17-22-20(3)13-14-25-30(4,5)15-10-16-31(22,25)6/h8-9,11-12,19,22,24-26,29,33H,3,10,13-18H2,1-2,4-7H3

InChI_3D 1S/C32H45N3O2/c1-19(2)26-28(37)35-24(27(36)34(26)7)18-32(21-11-8-9-12-23(21)33-29(32)35)17-22-20(3)13-14-25-30(4,5)15-10-16-31(22,25)6/h8-9,11-12,19,22,24-26,29,33H,3,10,13-18H2,1-2,4-7H3/t22-,24-,25-,26-,29-,31+,32-/m0/s1

AuxInfo 1/0/N:28,29,10,26,27,25,30,1,2,13,3,4,11,12,15,14,31,16,32,7,5,17,6,18,20,19,8,9,21,24,23,22,33,35,34,36,37/E:(1,2)(4,5)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7;s7;s11;;s13;s13;;s7;s8s16;s9;s12;;s5s16s21;s14s17s20;s15s20;s23;s24;s24;;;;s17s22;s19s28s29;s6s21;s9s18s21;s8s19s30;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;/rC:.1782,-.9896,0;;1.1255,-1.3326,0;.769,.6466,0;1.8882,-.6815,0;1.7099,.308,0;.8852,-2.7095,0;5.4395,-1.3707,0;5.082,.6121,0;1.0569,-.9679,0;-.0303,-3.1258,0;-.1333,-4.126,0;2.3216,-5.8735,0;2.4172,-4.8732,0;1.4056,-6.2886,0;3.6133,-1.5077,0;1.6976,-3.2935,0;4.4967,-1.0317,0;6.0311,.2686,0;.6883,-4.7059,0;3.321,.0938,0;2.8854,-.8132,0;1.6043,-4.2908,0;.5852,-5.7034,0;.79,-3.7103,0;-1.0989,-5.2279,0;-.1719,-7.2811,0;7.316,1.8215,0;6.5019,2.978,0;7.1503,-1.0625,0;2.1295,-2.3915,0;6.3307,1.9928,0;2.5895,.7889,0;4.318,-.0402,0;6.2098,-.7228,0;5.6156,-2.3551,0;4.9032,1.596,0;-.204,-1.312,0;-.4702,.1699,0;1.2148,-1.8246,0;.681,1.1388,0;1.5123,-.7616,0;.6505,-.6766,0;-.1541,-2.6414,0;-.5289,-3.1627,0;-.6147,-3.9911,0;-.348,-4.5776,0;2.4462,-6.3577,0;2.8201,-5.8344,0;2.899,-5.0069,0;2.633,-4.4222,0;1.0487,-6.6388,0;1.6882,-6.7011,0;3.8953,-1.9206,0;3.2322,-1.8313,0;2.1795,-3.4268,0;4.8785,-.7088,0;6.5311,.2702,0;1.094,-4.9981,0;3.537,.5447,0;1.0802,-3.3031,0;.3829,-3.42,0;.4998,-4.1174,0;-.9631,-4.7467,0;-1.2348,-5.7091,0;-1.5801,-5.0921,0;.2789,-7.4975,0;-.6227,-7.0648,0;-.3882,-7.7319,0;7.4016,2.3142,0;7.2303,1.3289,0;7.8086,1.7359,0;6.0093,3.0636,0;6.9945,2.8924,0;6.5875,3.4706,0;7.3202,-.5922,0;6.9805,-1.5328,0;7.6206,-1.2323,0;1.6786,-2.1756,0;2.5805,-2.6075,0;5.8381,2.0784,0;2.6542,1.2847,0;

Duplicates CHEMBL5198144

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198144.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198144.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198144.sdf

Formula	C₃₂H₄₅N₃O₂
MW	503.73
InChIKey	NBXULIJPMIRWSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.48
logP	5.9762
PSA	52.65
MR	161.358
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.24185
PM7_Total_Energy_ev	-5688.12786
PM7_Electronic_Energy_ev	-66638.54996
PM7_Dipole_Debye	2.53976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.344
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	469.81
PM7_COSMO_Volue_cubic_ang	649.88
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	8.344
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.0715
PM7_Electronigativity_ev	4.0715
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	1.9399780280866004
OPENEYE_Name	(1~{S},4~{S},7~{S},9~{S})-9-[[(1~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylene-decalin-1-yl]methyl]-4-isopropyl-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione
SMILES	c1ccc2c(c1)C3(CC4C(=O)N(C(C(=O)N4C3N2)C(C)C)C)CC5C(=C)CCC6C5(CCCC6(C)C)C
Canonical_SMILES	O=C1N(C)[C@@H](C(C)C)C(=O)N2[C@H]1C[C@@]1([C@H]2Nc2c1cccc2)C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChI	1/C32H45N3O2/c1-19(2)26-28(37)35-24(27(36)34(26)7)18-32(21-11-8-9-12-23(21)33-29(32)35)17-22-20(3)13-14-25-30(4,5)15-10-16-31(22,25)6/h8-9,11-12,19,22,24-26,29,33H,3,10,13-18H2,1-2,4-7H3
InChI_3D	1S/C32H45N3O2/c1-19(2)26-28(37)35-24(27(36)34(26)7)18-32(21-11-8-9-12-23(21)33-29(32)35)17-22-20(3)13-14-25-30(4,5)15-10-16-31(22,25)6/h8-9,11-12,19,22,24-26,29,33H,3,10,13-18H2,1-2,4-7H3/t22-,24-,25-,26-,29-,31+,32-/m0/s1
AuxInfo	1/0/N:28,29,10,26,27,25,30,1,2,13,3,4,11,12,15,14,31,16,32,7,5,17,6,18,20,19,8,9,21,24,23,22,33,35,34,36,37/E:(1,2)(4,5)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7;s7;s11;;s13;s13;;s7;s8s16;s9;s12;;s5s16s21;s14s17s20;s15s20;s23;s24;s24;;;;s17s22;s19s28s29;s6s21;s9s18s21;s8s19s30;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s33;/rC:.1782,-.9896,0;;1.1255,-1.3326,0;.769,.6466,0;1.8882,-.6815,0;1.7099,.308,0;.8852,-2.7095,0;5.4395,-1.3707,0;5.082,.6121,0;1.0569,-.9679,0;-.0303,-3.1258,0;-.1333,-4.126,0;2.3216,-5.8735,0;2.4172,-4.8732,0;1.4056,-6.2886,0;3.6133,-1.5077,0;1.6976,-3.2935,0;4.4967,-1.0317,0;6.0311,.2686,0;.6883,-4.7059,0;3.321,.0938,0;2.8854,-.8132,0;1.6043,-4.2908,0;.5852,-5.7034,0;.79,-3.7103,0;-1.0989,-5.2279,0;-.1719,-7.2811,0;7.316,1.8215,0;6.5019,2.978,0;7.1503,-1.0625,0;2.1295,-2.3915,0;6.3307,1.9928,0;2.5895,.7889,0;4.318,-.0402,0;6.2098,-.7228,0;5.6156,-2.3551,0;4.9032,1.596,0;-.204,-1.312,0;-.4702,.1699,0;1.2148,-1.8246,0;.681,1.1388,0;1.5123,-.7616,0;.6505,-.6766,0;-.1541,-2.6414,0;-.5289,-3.1627,0;-.6147,-3.9911,0;-.348,-4.5776,0;2.4462,-6.3577,0;2.8201,-5.8344,0;2.899,-5.0069,0;2.633,-4.4222,0;1.0487,-6.6388,0;1.6882,-6.7011,0;3.8953,-1.9206,0;3.2322,-1.8313,0;2.1795,-3.4268,0;4.8785,-.7088,0;6.5311,.2702,0;1.094,-4.9981,0;3.537,.5447,0;1.0802,-3.3031,0;.3829,-3.42,0;.4998,-4.1174,0;-.9631,-4.7467,0;-1.2348,-5.7091,0;-1.5801,-5.0921,0;.2789,-7.4975,0;-.6227,-7.0648,0;-.3882,-7.7319,0;7.4016,2.3142,0;7.2303,1.3289,0;7.8086,1.7359,0;6.0093,3.0636,0;6.9945,2.8924,0;6.5875,3.4706,0;7.3202,-.5922,0;6.9805,-1.5328,0;7.6206,-1.2323,0;1.6786,-2.1756,0;2.5805,-2.6075,0;5.8381,2.0784,0;2.6542,1.2847,0;
Duplicates	CHEMBL5198144
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198144.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198144.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198144.sdf