CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189055_p7 (2531087)

Formula C₃₃H₃₈N₃O₄

MW 540.68

InChIKey NRWJKLOMSRSOSO-BJPBFNEQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 4.6583

PSA 93.71

MR 157.877

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.09466

PM7_Total_Energy_ev -6299.14374

PM7_Electronic_Energy_ev -71247.18738

PM7_Dipole_Debye 17.12107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.541

PM7_LUMO_Energy_ev -3.891

PM7_COSMO_Area_square_ang 469.73

PM7_COSMO_Volue_cubic_ang 685.01

PM7_Electron_Affinity_ev 3.891

PM7_Ionization_Energy_ev 11.541

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -7.716

PM7_Electronigativity_ev 7.716

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 7.7825694117647055

OPENEYE_Name (~{S})-propyl-[2-[[(~{E})-3-(3-pyridyl)prop-2-enoyl]amino]ethyl]-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methyl]ammonium

SMILES c1cc(cnc1)C=CC(=O)NCC[NH+](Cc2c(c3c(o2)-c4ccc5c(c4C(=O)C3=O)CCCC5(C)C)C)CCC

Canonical_SMILES CCC[N@H+](Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)CCNC(=O)/C=C/c1cccnc1

InChI 1/C33H37N3O4/c1-5-17-36(18-16-35-27(37)13-10-22-8-7-15-34-19-22)20-26-21(2)28-30(38)31(39)29-23-9-6-14-33(3,4)25(23)12-11-24(29)32(28)40-26/h7-8,10-13,15,19H,5-6,9,14,16-18,20H2,1-4H3,(H,35,37)/p+1/fC33H38N3O4/h35-36H/q+1

InChI_3D 1S/C33H37N3O4/c1-5-17-36(18-16-35-27(37)13-10-22-8-7-15-34-19-22)20-26-21(2)28-30(38)31(39)29-23-9-6-14-33(3,4)25(23)12-11-24(29)32(28)40-26/h7-8,10-13,15,19H,5-6,9,14,16-18,20H2,1-4H3,(H,35,37)/p+1/b13-10+

AuxInfo 1/1/N:28,25,26,27,30,22,1,3,21,18,2,4,19,23,5,32,31,33,6,29,13,10,12,7,11,15,20,9,8,17,16,14,24,34,35,36,39,38,37,40/E:(3,4)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d7;;s3d6;s4;s8d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;s12;s21;s22;s11s23;s13;s24;s24;;s15;s28;s30;;s32;d5s6;s20s32;s29s31s33;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;/rC:-.8675,.4975,0;8.9918,4.1048,0;;9.9968,4.1011,0;-.8675,1.5027,0;.8675,1.5027,0;8.4929,4.9769,0;9.0023,5.8492,0;6.9856,5.8569,0;.8675,.4975,0;10.5023,4.9639,0;10.0051,5.838,0;5.9777,5.8685,0;7.4873,4.9803,0;5.4721,4.9908,0;8.507,6.7264,0;7.4949,6.7293,0;1.7328,-.0038,0;2.5995,.495,0;2.601,1.495,0;10.5072,6.7092,0;11.5127,6.6982,0;12.0111,5.8248,0;11.5039,4.9624,0;5.4823,6.7371,0;11.3266,3.9782,0;13.1448,4.3542,0;3.4765,7.9937,0;4.4721,4.9923,0;3.475,6.9937,0;3.4736,5.9937,0;3.4692,2.9937,0;3.4707,3.9937,0;0,2.0104,0;3.4677,1.9937,0;3.4721,4.9937,0;9.0124,7.5892,0;6.9983,7.5972,0;1.7357,1.9962,0;5.9738,4.1141,0;-1.3001,.2469,0;8.7402,3.6727,0;0,-.5,0;10.2447,3.6669,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;3.0322,.2444,0;10.5975,7.201,0;10.0379,6.8817,0;11.9838,6.8659,0;11.4303,7.1914,0;12.3918,5.5007,0;12.396,6.1438,0;5.9166,6.9848,0;5.048,6.4894,0;5.2346,7.1714,0;10.8345,4.0669,0;11.8187,3.8896,0;11.2379,3.4861,0;12.971,3.8854,0;13.3186,4.823,0;13.6136,4.1805,0;3.9765,7.993,0;2.9765,7.9944,0;3.4772,8.4937,0;4.4728,5.4923,0;4.4714,4.4923,0;2.975,6.9945,0;3.975,6.993,0;2.9736,5.9945,0;3.9736,5.993,0;2.9692,2.9945,0;3.9692,2.993,0;3.9706,3.993,0;2.9707,3.9945,0;3.9004,1.7431,0;2.9721,4.9945,0;

Duplicates CHEMBL5189055_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p7.sdf

Formula	C₃₃H₃₈N₃O₄
MW	540.68
InChIKey	NRWJKLOMSRSOSO-BJPBFNEQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	4.6583
PSA	93.71
MR	157.877
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.09466
PM7_Total_Energy_ev	-6299.14374
PM7_Electronic_Energy_ev	-71247.18738
PM7_Dipole_Debye	17.12107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.541
PM7_LUMO_Energy_ev	-3.891
PM7_COSMO_Area_square_ang	469.73
PM7_COSMO_Volue_cubic_ang	685.01
PM7_Electron_Affinity_ev	3.891
PM7_Ionization_Energy_ev	11.541
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-7.716
PM7_Electronigativity_ev	7.716
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	7.7825694117647055
OPENEYE_Name	(~{S})-propyl-[2-[[(~{E})-3-(3-pyridyl)prop-2-enoyl]amino]ethyl]-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methyl]ammonium
SMILES	c1cc(cnc1)C=CC(=O)NCC[NH+](Cc2c(c3c(o2)-c4ccc5c(c4C(=O)C3=O)CCCC5(C)C)C)CCC
Canonical_SMILES	CCC[N@H+](Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)CCNC(=O)/C=C/c1cccnc1
InChI	1/C33H37N3O4/c1-5-17-36(18-16-35-27(37)13-10-22-8-7-15-34-19-22)20-26-21(2)28-30(38)31(39)29-23-9-6-14-33(3,4)25(23)12-11-24(29)32(28)40-26/h7-8,10-13,15,19H,5-6,9,14,16-18,20H2,1-4H3,(H,35,37)/p+1/fC33H38N3O4/h35-36H/q+1
InChI_3D	1S/C33H37N3O4/c1-5-17-36(18-16-35-27(37)13-10-22-8-7-15-34-19-22)20-26-21(2)28-30(38)31(39)29-23-9-6-14-33(3,4)25(23)12-11-24(29)32(28)40-26/h7-8,10-13,15,19H,5-6,9,14,16-18,20H2,1-4H3,(H,35,37)/p+1/b13-10+
AuxInfo	1/1/N:28,25,26,27,30,22,1,3,21,18,2,4,19,23,5,32,31,33,6,29,13,10,12,7,11,15,20,9,8,17,16,14,24,34,35,36,39,38,37,40/E:(3,4)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d7;;s3d6;s4;s8d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;s12;s21;s22;s11s23;s13;s24;s24;;s15;s28;s30;;s32;d5s6;s20s32;s29s31s33;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s36;/rC:-.8675,.4975,0;8.9918,4.1048,0;;9.9968,4.1011,0;-.8675,1.5027,0;.8675,1.5027,0;8.4929,4.9769,0;9.0023,5.8492,0;6.9856,5.8569,0;.8675,.4975,0;10.5023,4.9639,0;10.0051,5.838,0;5.9777,5.8685,0;7.4873,4.9803,0;5.4721,4.9908,0;8.507,6.7264,0;7.4949,6.7293,0;1.7328,-.0038,0;2.5995,.495,0;2.601,1.495,0;10.5072,6.7092,0;11.5127,6.6982,0;12.0111,5.8248,0;11.5039,4.9624,0;5.4823,6.7371,0;11.3266,3.9782,0;13.1448,4.3542,0;3.4765,7.9937,0;4.4721,4.9923,0;3.475,6.9937,0;3.4736,5.9937,0;3.4692,2.9937,0;3.4707,3.9937,0;0,2.0104,0;3.4677,1.9937,0;3.4721,4.9937,0;9.0124,7.5892,0;6.9983,7.5972,0;1.7357,1.9962,0;5.9738,4.1141,0;-1.3001,.2469,0;8.7402,3.6727,0;0,-.5,0;10.2447,3.6669,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;3.0322,.2444,0;10.5975,7.201,0;10.0379,6.8817,0;11.9838,6.8659,0;11.4303,7.1914,0;12.3918,5.5007,0;12.396,6.1438,0;5.9166,6.9848,0;5.048,6.4894,0;5.2346,7.1714,0;10.8345,4.0669,0;11.8187,3.8896,0;11.2379,3.4861,0;12.971,3.8854,0;13.3186,4.823,0;13.6136,4.1805,0;3.9765,7.993,0;2.9765,7.9944,0;3.4772,8.4937,0;4.4728,5.4923,0;4.4714,4.4923,0;2.975,6.9945,0;3.975,6.993,0;2.9736,5.9945,0;3.9736,5.993,0;2.9692,2.9945,0;3.9692,2.993,0;3.9706,3.993,0;2.9707,3.9945,0;3.9004,1.7431,0;2.9721,4.9945,0;
Duplicates	CHEMBL5189055_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189055_p7.sdf