CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187514_p0 (2529436)

Formula C₃₄H₄₈N₄O₂

MW 544.78

InChIKey PSZCEKDIVPIGNG-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.01

logP 7.9705

PSA 70.4

MR 164.541

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.6703

PM7_Total_Energy_ev -6158.88317

PM7_Electronic_Energy_ev -69811.79047

PM7_Dipole_Debye 2.75425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 532.56

PM7_COSMO_Volue_cubic_ang 694.91

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 2.62126390605686

OPENEYE_Name 1-[2-(dimethylamino)ethyl]-3-[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),18,22,24-hexaen-8-yl]urea

SMILES c1c2c(c(c3c1nco3)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=Cc1c3cc2ncoc2c1C)C)C

InChI 1/C34H48N4O2/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-36-26)10-12-33(5)27-20-31(3,37-29(39)35-17-18-38(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,21,27H,12-18,20H2,1-8H3,(H2,35,37,39)/f/h35,37H

InChI_3D 1S/C34H48N4O2/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-36-26)10-12-33(5)27-20-31(3,37-29(39)35-17-18-38(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,21,27H,12-18,20H2,1-8H3,(H2,35,37,39)/t27-,30-,31-,32-,33+,34-/m1/s1

AuxInfo 1/1/N:25,28,30,26,27,29,31,32,8,10,9,13,16,14,17,15,33,34,1,18,2,5,4,3,11,6,19,7,12,22,24,20,21,23,37,35,36,38,39,40/E:(7,8)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s1;s5d6;s4;d8;;s3d10;;s10;;s14;;s16;;s18;s9s11;s13s19;s14s16s19;s15s20s21;s17s18;s5;s20;s21;s22;s23;s24;;;;s33;d2s6;s12s24;s12s33;s31s32s34;d12;s2s7;s1;s2;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s36;s37;/rC:;2.5827,.3364,0;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;-1.5,-2.5981,0;-2,0,0;-1.5,-.866,0;-6.4622,2.3662,0;-3,0,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-6,-1.732,0;-6.5,-.866,0;-5,0,0;-4.5,-.866,0;-2,-1.7321,0;-3.5,-.866,0;-5,-1.732,0;-3,-1.732,0;-6,0,0;1.5,-2.5981,0;-2.5,-.866,0;-4,-1.732,0;-5.5,-.866,0;-2.125,-3.2476,0;-7.6445,.5985,0;-8.413,6.2642,0;-9.5263,4.9374,0;-7.0546,3.9938,0;-7.8206,4.6366,0;1.6691,.7431,0;-5.6961,1.7234,0;-6.2885,3.351,0;-8.5866,5.2794,0;-7.4019,2.0242,0;2.4781,-.6581,0;-.25,.433,0;3.0157,.5864,0;-.25,-3.0311,0;-1.75,-3.0311,0;-1.75,.433,0;-3.4698,.171,0;-2.9132,.4924,0;-4.4132,-3.0905,0;-4.9698,-2.7691,0;-3.0302,-2.7691,0;-3.5868,-3.0905,0;-5.9132,-2.2245,0;-6.4698,-1.9031,0;-6.883,-1.1874,0;-6.883,-.5446,0;-5.0868,.4924,0;-4.5302,.171,0;-4.25,-.433,0;1.933,-2.3481,0;1.067,-2.8481,0;1.75,-3.0311,0;-2.933,-1.116,0;-2.067,-.616,0;-2.75,-.433,0;-3.567,-1.982,0;-4.433,-1.482,0;-4.25,-2.1651,0;-5.933,-1.116,0;-5.067,-.616,0;-5.75,-.433,0;-1.692,-2.9976,0;-2.558,-3.4976,0;-1.875,-3.6806,0;-7.8155,.1287,0;-7.4735,1.0684,0;-8.1143,.7695,0;-7.9206,6.1774,0;-8.9054,6.351,0;-8.3262,6.7566,0;-9.3553,4.4675,0;-9.6973,5.4072,0;-9.9962,4.7663,0;-7.3759,3.6108,0;-6.7332,4.3768,0;-8.142,4.2536,0;-7.4992,5.0196,0;-5.2263,1.8944,0;-5.8187,3.522,0;

Duplicates CHEMBL5187514_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187514_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187514_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187514_p0.sdf

Formula	C₃₄H₄₈N₄O₂
MW	544.78
InChIKey	PSZCEKDIVPIGNG-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.01
logP	7.9705
PSA	70.4
MR	164.541
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.6703
PM7_Total_Energy_ev	-6158.88317
PM7_Electronic_Energy_ev	-69811.79047
PM7_Dipole_Debye	2.75425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	532.56
PM7_COSMO_Volue_cubic_ang	694.91
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	2.62126390605686
OPENEYE_Name	1-[2-(dimethylamino)ethyl]-3-[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),18,22,24-hexaen-8-yl]urea
SMILES	c1c2c(c(c3c1nco3)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=Cc1c3cc2ncoc2c1C)C)C
InChI	1/C34H48N4O2/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-36-26)10-12-33(5)27-20-31(3,37-29(39)35-17-18-38(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,21,27H,12-18,20H2,1-8H3,(H2,35,37,39)/f/h35,37H
InChI_3D	1S/C34H48N4O2/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-36-26)10-12-33(5)27-20-31(3,37-29(39)35-17-18-38(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,21,27H,12-18,20H2,1-8H3,(H2,35,37,39)/t27-,30-,31-,32-,33+,34-/m1/s1
AuxInfo	1/1/N:25,28,30,26,27,29,31,32,8,10,9,13,16,14,17,15,33,34,1,18,2,5,4,3,11,6,19,7,12,22,24,20,21,23,37,35,36,38,39,40/E:(7,8)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s1;s5d6;s4;d8;;s3d10;;s10;;s14;;s16;;s18;s9s11;s13s19;s14s16s19;s15s20s21;s17s18;s5;s20;s21;s22;s23;s24;;;;s33;d2s6;s12s24;s12s33;s31s32s34;d12;s2s7;s1;s2;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s36;s37;/rC:;2.5827,.3364,0;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;-1.5,-2.5981,0;-2,0,0;-1.5,-.866,0;-6.4622,2.3662,0;-3,0,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-6,-1.732,0;-6.5,-.866,0;-5,0,0;-4.5,-.866,0;-2,-1.7321,0;-3.5,-.866,0;-5,-1.732,0;-3,-1.732,0;-6,0,0;1.5,-2.5981,0;-2.5,-.866,0;-4,-1.732,0;-5.5,-.866,0;-2.125,-3.2476,0;-7.6445,.5985,0;-8.413,6.2642,0;-9.5263,4.9374,0;-7.0546,3.9938,0;-7.8206,4.6366,0;1.6691,.7431,0;-5.6961,1.7234,0;-6.2885,3.351,0;-8.5866,5.2794,0;-7.4019,2.0242,0;2.4781,-.6581,0;-.25,.433,0;3.0157,.5864,0;-.25,-3.0311,0;-1.75,-3.0311,0;-1.75,.433,0;-3.4698,.171,0;-2.9132,.4924,0;-4.4132,-3.0905,0;-4.9698,-2.7691,0;-3.0302,-2.7691,0;-3.5868,-3.0905,0;-5.9132,-2.2245,0;-6.4698,-1.9031,0;-6.883,-1.1874,0;-6.883,-.5446,0;-5.0868,.4924,0;-4.5302,.171,0;-4.25,-.433,0;1.933,-2.3481,0;1.067,-2.8481,0;1.75,-3.0311,0;-2.933,-1.116,0;-2.067,-.616,0;-2.75,-.433,0;-3.567,-1.982,0;-4.433,-1.482,0;-4.25,-2.1651,0;-5.933,-1.116,0;-5.067,-.616,0;-5.75,-.433,0;-1.692,-2.9976,0;-2.558,-3.4976,0;-1.875,-3.6806,0;-7.8155,.1287,0;-7.4735,1.0684,0;-8.1143,.7695,0;-7.9206,6.1774,0;-8.9054,6.351,0;-8.3262,6.7566,0;-9.3553,4.4675,0;-9.6973,5.4072,0;-9.9962,4.7663,0;-7.3759,3.6108,0;-6.7332,4.3768,0;-8.142,4.2536,0;-7.4992,5.0196,0;-5.2263,1.8944,0;-5.8187,3.522,0;
Duplicates	CHEMBL5187514_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187514_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187514_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187514_p0.sdf