CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192064_t0 (2534427)

Formula C₃₅H₅₅N₃O

MW 533.84

InChIKey JXPQAGIYGASUKY-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 99

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.14

logP 8.3866

PSA 57.78

MR 163.828

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.73645

PM7_Total_Energy_ev -5896.44343

PM7_Electronic_Energy_ev -73487.98528

PM7_Dipole_Debye 4.86801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev 0.859

PM7_COSMO_Area_square_ang 513.64

PM7_COSMO_Volue_cubic_ang 713.45

PM7_Electron_Affinity_ev -0.859

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 10.083

PM7_Global_Hardness_ev 5.0415

PM7_Global_Softness_ev 0.19835366458395318

PM7_Chemical_Potential_ev -4.1825

PM7_Electronigativity_ev 4.1825

PM7_Back_Donation_Energy_ev -1.260375

PM7_Electrophilicity_ev 1.734930700188436

OPENEYE_Name ~{N}-[(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-yl]-3-methyl-butanamide

SMILES c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)CC(C)C)C)C)(C)C

Canonical_SMILES CC(CC(=O)N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)n[nH]c1)C(=C)C)C

InChI 1/C35H55N3O/c1-21(2)18-28(39)37-35-15-12-24(22(3)4)29(35)25-10-11-27-32(7)19-23-20-36-38-30(23)31(5,6)26(32)13-14-34(27,9)33(25,8)16-17-35/h20-21,24-27,29H,3,10-19H2,1-2,4-9H3,(H,36,38)(H,37,39)/f/h36-37H

InChI_3D 1S/C35H55N3O/c1-21(2)18-28(39)37-35-15-12-24(22(3)4)29(35)25-10-11-27-32(7)19-23-20-36-38-30(23)31(5,6)26(32)13-14-34(27,9)33(25,8)16-17-35/h20-21,24-27,29H,3,10-19H2,1-2,4-9H3,(H,36,38)(H,37,39)/t24-,25+,26-,27+,29+,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:32,33,4,26,27,28,29,30,31,9,10,8,11,12,14,13,15,34,7,1,35,5,2,16,17,18,19,6,20,3,21,22,23,24,25,37,38,36,39/E:(1,2)(5,6)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s2;;;s9;;s11;;s8;s13;s5s8;s9;s11;s10;s16s17;s3s18;s7s18s19;s13s17;s12s19s23;s14s15s20;s5;s21;s21;s22;s23;s24;;;s6;s32s33s34;d3;s1s36;s6s25;d6;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s37;s38;/rC:;-.309,-.9511,0;.5,-1.5388,0;-8.2241,-2.9506,0;-7.3106,-2.5439,0;-4.7065,-7.3547,0;-1.2226,-1.3578,0;-6.5639,-4.3157,0;-3.9632,-2.578,0;-3.0497,-2.1713,0;-.6226,-3.9346,0;-1.5361,-4.3414,0;-3.3632,-5.1548,0;-6.0639,-5.1817,0;-4.2768,-5.5616,0;-5.8948,-3.5725,0;-4.0677,-3.5725,0;-.5181,-2.9401,0;-2.2406,-2.7591,0;-4.9813,-3.9793,0;.3955,-2.5334,0;-1.3271,-2.3523,0;-3.2587,-4.1603,0;-2.3452,-3.7536,0;-5.0858,-4.9738,0;-7.2061,-1.5494,0;2.1412,-2.4113,0;.6374,-3.5037,0;-.4135,-1.9456,0;-3.1542,-3.1658,0;-1.4316,-3.3468,0;-4.1442,-9.5189,0;-5.3302,-10.2891,0;-4.9144,-8.3328,0;-5.1223,-9.311,0;1.309,-.9511,0;1,0,0;-5.4496,-6.6855,0;-3.7554,-7.0457,0;-.2939,.4045,0;-8.6287,-2.6567,0;-8.2764,-3.4479,0;-1.7213,-1.3927,0;-1.3435,-.8726,0;-6.9685,-4.6096,0;-6.8985,-3.9441,0;-4.462,-2.6129,0;-4.0842,-2.0929,0;-3.3292,-1.7567,0;-2.69,-1.8239,0;-.1238,-3.8997,0;-.5016,-4.4198,0;-1.2566,-4.7559,0;-1.8958,-4.6887,0;-2.8645,-5.12,0;-3.2423,-5.64,0;-5.9094,-5.6572,0;-6.5207,-5.3851,0;-3.9972,-5.9761,0;-4.6365,-5.9089,0;-5.6448,-3.1395,0;-4.12,-4.0698,0;-.9226,-2.6462,0;-2.1884,-2.2618,0;-4.9813,-3.4793,0;-6.7088,-1.6016,0;-7.7033,-1.4971,0;-7.1538,-1.0521,0;2.1063,-1.9125,0;2.1761,-2.9101,0;2.64,-2.3764,0;.1522,-3.6246,0;1.1225,-3.3827,0;.7584,-3.9888,0;-.6169,-1.4888,0;-.2102,-2.4024,0;.0432,-1.7422,0;-3.6514,-3.1135,0;-2.6569,-3.218,0;-3.1019,-2.6685,0;-1.2283,-3.8036,0;-1.635,-2.8901,0;-.9748,-3.1435,0;-4.0402,-9.0298,0;-4.2481,-10.008,0;-3.6551,-9.6228,0;-4.8412,-10.3931,0;-5.8193,-10.1852,0;-5.4342,-10.7782,0;-4.4253,-8.4368,0;-5.4035,-8.2289,0;-5.6114,-9.207,0;1.2939,.4045,0;-5.9252,-6.84,0;

Duplicates CHEMBL5192064_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192064_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192064_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192064_t0.sdf

Formula	C₃₅H₅₅N₃O
MW	533.84
InChIKey	JXPQAGIYGASUKY-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	99
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.14
logP	8.3866
PSA	57.78
MR	163.828
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.73645
PM7_Total_Energy_ev	-5896.44343
PM7_Electronic_Energy_ev	-73487.98528
PM7_Dipole_Debye	4.86801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	0.859
PM7_COSMO_Area_square_ang	513.64
PM7_COSMO_Volue_cubic_ang	713.45
PM7_Electron_Affinity_ev	-0.859
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	10.083
PM7_Global_Hardness_ev	5.0415
PM7_Global_Softness_ev	0.19835366458395318
PM7_Chemical_Potential_ev	-4.1825
PM7_Electronigativity_ev	4.1825
PM7_Back_Donation_Energy_ev	-1.260375
PM7_Electrophilicity_ev	1.734930700188436
OPENEYE_Name	~{N}-[(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-yl]-3-methyl-butanamide
SMILES	c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)CC(C)C)C)C)(C)C
Canonical_SMILES	CC(CC(=O)N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)n[nH]c1)C(=C)C)C
InChI	1/C35H55N3O/c1-21(2)18-28(39)37-35-15-12-24(22(3)4)29(35)25-10-11-27-32(7)19-23-20-36-38-30(23)31(5,6)26(32)13-14-34(27,9)33(25,8)16-17-35/h20-21,24-27,29H,3,10-19H2,1-2,4-9H3,(H,36,38)(H,37,39)/f/h36-37H
InChI_3D	1S/C35H55N3O/c1-21(2)18-28(39)37-35-15-12-24(22(3)4)29(35)25-10-11-27-32(7)19-23-20-36-38-30(23)31(5,6)26(32)13-14-34(27,9)33(25,8)16-17-35/h20-21,24-27,29H,3,10-19H2,1-2,4-9H3,(H,36,38)(H,37,39)/t24-,25+,26-,27+,29+,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:32,33,4,26,27,28,29,30,31,9,10,8,11,12,14,13,15,34,7,1,35,5,2,16,17,18,19,6,20,3,21,22,23,24,25,37,38,36,39/E:(1,2)(5,6)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s2;;;s9;;s11;;s8;s13;s5s8;s9;s11;s10;s16s17;s3s18;s7s18s19;s13s17;s12s19s23;s14s15s20;s5;s21;s21;s22;s23;s24;;;s6;s32s33s34;d3;s1s36;s6s25;d6;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s37;s38;/rC:;-.309,-.9511,0;.5,-1.5388,0;-8.2241,-2.9506,0;-7.3106,-2.5439,0;-4.7065,-7.3547,0;-1.2226,-1.3578,0;-6.5639,-4.3157,0;-3.9632,-2.578,0;-3.0497,-2.1713,0;-.6226,-3.9346,0;-1.5361,-4.3414,0;-3.3632,-5.1548,0;-6.0639,-5.1817,0;-4.2768,-5.5616,0;-5.8948,-3.5725,0;-4.0677,-3.5725,0;-.5181,-2.9401,0;-2.2406,-2.7591,0;-4.9813,-3.9793,0;.3955,-2.5334,0;-1.3271,-2.3523,0;-3.2587,-4.1603,0;-2.3452,-3.7536,0;-5.0858,-4.9738,0;-7.2061,-1.5494,0;2.1412,-2.4113,0;.6374,-3.5037,0;-.4135,-1.9456,0;-3.1542,-3.1658,0;-1.4316,-3.3468,0;-4.1442,-9.5189,0;-5.3302,-10.2891,0;-4.9144,-8.3328,0;-5.1223,-9.311,0;1.309,-.9511,0;1,0,0;-5.4496,-6.6855,0;-3.7554,-7.0457,0;-.2939,.4045,0;-8.6287,-2.6567,0;-8.2764,-3.4479,0;-1.7213,-1.3927,0;-1.3435,-.8726,0;-6.9685,-4.6096,0;-6.8985,-3.9441,0;-4.462,-2.6129,0;-4.0842,-2.0929,0;-3.3292,-1.7567,0;-2.69,-1.8239,0;-.1238,-3.8997,0;-.5016,-4.4198,0;-1.2566,-4.7559,0;-1.8958,-4.6887,0;-2.8645,-5.12,0;-3.2423,-5.64,0;-5.9094,-5.6572,0;-6.5207,-5.3851,0;-3.9972,-5.9761,0;-4.6365,-5.9089,0;-5.6448,-3.1395,0;-4.12,-4.0698,0;-.9226,-2.6462,0;-2.1884,-2.2618,0;-4.9813,-3.4793,0;-6.7088,-1.6016,0;-7.7033,-1.4971,0;-7.1538,-1.0521,0;2.1063,-1.9125,0;2.1761,-2.9101,0;2.64,-2.3764,0;.1522,-3.6246,0;1.1225,-3.3827,0;.7584,-3.9888,0;-.6169,-1.4888,0;-.2102,-2.4024,0;.0432,-1.7422,0;-3.6514,-3.1135,0;-2.6569,-3.218,0;-3.1019,-2.6685,0;-1.2283,-3.8036,0;-1.635,-2.8901,0;-.9748,-3.1435,0;-4.0402,-9.0298,0;-4.2481,-10.008,0;-3.6551,-9.6228,0;-4.8412,-10.3931,0;-5.8193,-10.1852,0;-5.4342,-10.7782,0;-4.4253,-8.4368,0;-5.4035,-8.2289,0;-5.6114,-9.207,0;1.2939,.4045,0;-5.9252,-6.84,0;
Duplicates	CHEMBL5192064_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192064_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192064_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192064_t0.sdf