CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197604_p0 (2540481)

Formula C₃₅H₄₉N₅O

MW 555.81

InChIKey OKLHGNDCSGJGIR-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 95

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.02

logP 7.7725

PSA 70.15

MR 170.07

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.08155

PM7_Total_Energy_ev -6186.29419

PM7_Electronic_Energy_ev -70397.33752

PM7_Dipole_Debye 1.17224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 550.06

PM7_COSMO_Volue_cubic_ang 710.39

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 3.3389018107710813

OPENEYE_Name 1-[2-(dimethylamino)ethyl]-3-[(14~{S},15~{S},18~{S},21~{R},23~{R},24~{S})-10,14,15,18,21,24-hexamethyl-5,8-diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12-heptaen-21-yl]urea

SMILES c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)NCCN(C)C)C)C)C)C

Canonical_SMILES CN(CCNC(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2nccnc2c1C)C)C

InChI 1/C35H49N5O/c1-23-24-9-11-33(4)26(25(24)21-27-29(23)37-18-17-36-27)10-12-34(5)28-22-32(3,39-30(41)38-19-20-40(7)8)15-13-31(28,2)14-16-35(33,34)6/h9-11,17-18,21,28H,12-16,19-20,22H2,1-8H3,(H2,38,39,41)/f/h38-39H

InChI_3D 1S/C35H49N5O/c1-23-24-9-11-33(4)26(25(24)21-27-29(23)37-18-17-36-27)10-12-34(5)28-22-32(3,39-30(41)38-19-20-40(7)8)15-13-31(28,2)14-16-35(33,34)6/h9-11,17-18,21,28H,12-16,19-20,22H2,1-8H3,(H2,38,39,41)/t28-,31-,32-,33-,34+,35-/m1/s1

AuxInfo 1/1/N:26,29,31,27,28,30,32,33,9,11,10,14,17,15,18,16,2,3,34,35,1,19,6,5,4,12,7,20,8,13,23,25,21,22,24,36,37,39,38,40,41/E:(7,8)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s4;d5;s1;s6s7;s5;d9;;s4d11;;s11;;s15;;s17;;s19;s10s12;s14s20;s15s17s20;s16s21s22;s18s19;s6;s21;s22;s23;s24;s25;;;;s34;s2d7;s3d8;s13s25;s13s34;s32s33s35;d13;s1;s2;s3;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;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;s35;s38;s39;/rC:-6.0915,-2.5619,0;-8.7114,-3.0739,0;-8.7127,-4.088,0;-5.2141,-3.0611,0;-5.2096,-4.0778,0;-6.0846,-4.5866,0;-6.9621,-3.0695,0;-6.9613,-4.0828,0;-4.3283,-4.5801,0;-3.4508,-4.067,0;-4.3523,-1.5417,0;-4.3422,-2.5488,0;-.5975,2.2041,0;-3.4852,-1.0267,0;-.8461,-2.5255,0;-1.7188,-3.0353,0;.0069,-1.0053,0;;-1.7412,-.0155,0;-1.732,-1.0154,0;-3.4618,-3.0489,0;-2.5991,-1.5245,0;-.8582,-1.5131,0;-2.595,-2.5355,0;-.8795,.4952,0;-6.082,-5.5866,0;-4.3233,-3.5566,0;-3.4611,-2.0313,0;-.8647,-.5131,0;-2.5807,-4.2854,0;-1.5308,1.254,0;-.3859,6.5579,0;-2.0068,5.9476,0;-.3155,3.9131,0;-.6679,4.849,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;-.2452,1.2683,0;.0368,2.9772,0;-1.0202,5.7848,0;-1.5842,2.3669,0;-6.0941,-2.0619,0;-9.1445,-2.824,0;-9.1459,-4.3377,0;-4.3255,-5.0801,0;-3.0158,-4.3135,0;-4.7881,-1.2966,0;-3.8112,-.6476,0;-3.1684,-.6399,0;-.3546,-2.4339,0;-.6716,-2.9941,0;-1.3954,-3.4167,0;-2.0382,-3.42,0;.4987,-.915,0;.1812,-1.4739,0;.1665,.4714,0;.4931,-.0828,0;-2.2327,-.1072,0;-1.9172,.4525,0;-1.7287,-1.5154,0;-5.582,-5.5853,0;-6.582,-5.5879,0;-6.0808,-6.0866,0;-4.5772,-3.1258,0;-4.0695,-3.9874,0;-4.7541,-3.8104,0;-3.2077,-2.4624,0;-3.7146,-1.6003,0;-3.8922,-2.2847,0;-1.3647,-.5164,0;-.3647,-.5099,0;-.868,-.0131,0;-3.0807,-4.2895,0;-2.0807,-4.2814,0;-2.5766,-4.7854,0;-1.9102,.9283,0;-1.1514,1.5797,0;-1.8565,1.6334,0;-.7724,6.8751,0;.0007,6.2407,0;-.0687,6.9444,0;-1.9254,6.441,0;-2.0883,5.4543,0;-2.5002,6.029,0;-.7835,3.7369,0;.1524,4.0892,0;-1.1358,4.6728,0;-.1999,5.0251,0;.2482,1.1869,0;.5301,2.8958,0;

Duplicates CHEMBL5197604_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p0.sdf

Formula	C₃₅H₄₉N₅O
MW	555.81
InChIKey	OKLHGNDCSGJGIR-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	95
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.02
logP	7.7725
PSA	70.15
MR	170.07
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.08155
PM7_Total_Energy_ev	-6186.29419
PM7_Electronic_Energy_ev	-70397.33752
PM7_Dipole_Debye	1.17224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	550.06
PM7_COSMO_Volue_cubic_ang	710.39
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	3.3389018107710813
OPENEYE_Name	1-[2-(dimethylamino)ethyl]-3-[(14~{S},15~{S},18~{S},21~{R},23~{R},24~{S})-10,14,15,18,21,24-hexamethyl-5,8-diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12-heptaen-21-yl]urea
SMILES	c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)NCCN(C)C)C)C)C)C
Canonical_SMILES	CN(CCNC(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2nccnc2c1C)C)C
InChI	1/C35H49N5O/c1-23-24-9-11-33(4)26(25(24)21-27-29(23)37-18-17-36-27)10-12-34(5)28-22-32(3,39-30(41)38-19-20-40(7)8)15-13-31(28,2)14-16-35(33,34)6/h9-11,17-18,21,28H,12-16,19-20,22H2,1-8H3,(H2,38,39,41)/f/h38-39H
InChI_3D	1S/C35H49N5O/c1-23-24-9-11-33(4)26(25(24)21-27-29(23)37-18-17-36-27)10-12-34(5)28-22-32(3,39-30(41)38-19-20-40(7)8)15-13-31(28,2)14-16-35(33,34)6/h9-11,17-18,21,28H,12-16,19-20,22H2,1-8H3,(H2,38,39,41)/t28-,31-,32-,33-,34+,35-/m1/s1
AuxInfo	1/1/N:26,29,31,27,28,30,32,33,9,11,10,14,17,15,18,16,2,3,34,35,1,19,6,5,4,12,7,20,8,13,23,25,21,22,24,36,37,39,38,40,41/E:(7,8)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s4;d5;s1;s6s7;s5;d9;;s4d11;;s11;;s15;;s17;;s19;s10s12;s14s20;s15s17s20;s16s21s22;s18s19;s6;s21;s22;s23;s24;s25;;;;s34;s2d7;s3d8;s13s25;s13s34;s32s33s35;d13;s1;s2;s3;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;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;s35;s38;s39;/rC:-6.0915,-2.5619,0;-8.7114,-3.0739,0;-8.7127,-4.088,0;-5.2141,-3.0611,0;-5.2096,-4.0778,0;-6.0846,-4.5866,0;-6.9621,-3.0695,0;-6.9613,-4.0828,0;-4.3283,-4.5801,0;-3.4508,-4.067,0;-4.3523,-1.5417,0;-4.3422,-2.5488,0;-.5975,2.2041,0;-3.4852,-1.0267,0;-.8461,-2.5255,0;-1.7188,-3.0353,0;.0069,-1.0053,0;;-1.7412,-.0155,0;-1.732,-1.0154,0;-3.4618,-3.0489,0;-2.5991,-1.5245,0;-.8582,-1.5131,0;-2.595,-2.5355,0;-.8795,.4952,0;-6.082,-5.5866,0;-4.3233,-3.5566,0;-3.4611,-2.0313,0;-.8647,-.5131,0;-2.5807,-4.2854,0;-1.5308,1.254,0;-.3859,6.5579,0;-2.0068,5.9476,0;-.3155,3.9131,0;-.6679,4.849,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;-.2452,1.2683,0;.0368,2.9772,0;-1.0202,5.7848,0;-1.5842,2.3669,0;-6.0941,-2.0619,0;-9.1445,-2.824,0;-9.1459,-4.3377,0;-4.3255,-5.0801,0;-3.0158,-4.3135,0;-4.7881,-1.2966,0;-3.8112,-.6476,0;-3.1684,-.6399,0;-.3546,-2.4339,0;-.6716,-2.9941,0;-1.3954,-3.4167,0;-2.0382,-3.42,0;.4987,-.915,0;.1812,-1.4739,0;.1665,.4714,0;.4931,-.0828,0;-2.2327,-.1072,0;-1.9172,.4525,0;-1.7287,-1.5154,0;-5.582,-5.5853,0;-6.582,-5.5879,0;-6.0808,-6.0866,0;-4.5772,-3.1258,0;-4.0695,-3.9874,0;-4.7541,-3.8104,0;-3.2077,-2.4624,0;-3.7146,-1.6003,0;-3.8922,-2.2847,0;-1.3647,-.5164,0;-.3647,-.5099,0;-.868,-.0131,0;-3.0807,-4.2895,0;-2.0807,-4.2814,0;-2.5766,-4.7854,0;-1.9102,.9283,0;-1.1514,1.5797,0;-1.8565,1.6334,0;-.7724,6.8751,0;.0007,6.2407,0;-.0687,6.9444,0;-1.9254,6.441,0;-2.0883,5.4543,0;-2.5002,6.029,0;-.7835,3.7369,0;.1524,4.0892,0;-1.1358,4.6728,0;-.1999,5.0251,0;.2482,1.1869,0;.5301,2.8958,0;
Duplicates	CHEMBL5197604_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p0.sdf