CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197473_p0 (2540346)

Formula C₃₁H₃₃N₃O₄

MW 511.62

InChIKey RUDHZEJNNVIVKE-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.34

logP 5.734

PSA 101.3

MR 146.911

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.75324

PM7_Total_Energy_ev -5991.58212

PM7_Electronic_Energy_ev -63205.26227

PM7_Dipole_Debye 4.84191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 459.82

PM7_COSMO_Volue_cubic_ang 640.98

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 3.3819670490928497

OPENEYE_Name (~{E})-3-(3-pyridyl)-~{N}-[3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methylamino]propyl]prop-2-enamide

SMILES c1cc(cnc1)C=CC(=O)NCCCNCc2c(c3c(o2)-c4ccc5c(c4C(=O)C3=O)CCCC5(C)C)C

Canonical_SMILES O=C(/C=C/c1cccnc1)NCCCNCc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C

InChI 1/C31H33N3O4/c1-19-24(18-33-15-6-16-34-25(35)12-9-20-7-5-14-32-17-20)38-30-22-10-11-23-21(8-4-13-31(23,2)3)27(22)29(37)28(36)26(19)30/h5,7,9-12,14,17,33H,4,6,8,13,15-16,18H2,1-3H3,(H,34,35)/f/h34H

InChI_3D 1S/C31H33N3O4/c1-19-24(18-33-15-6-16-34-25(35)12-9-20-7-5-14-32-17-20)38-30-22-10-11-23-21(8-4-13-31(23,2)3)27(22)29(37)28(36)26(19)30/h5,7,9-12,14,17,33H,4,6,8,13,15-16,18H2,1-3H3,(H,34,35)/b12-9+

AuxInfo 1/1/N:25,26,27,22,1,29,3,21,18,2,4,19,23,5,31,30,6,28,13,10,12,7,11,15,20,9,8,17,16,14,24,32,34,33,37,36,35,38/E:(2,3)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s29;s29;d5s6;s20s30;s28s31;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;s29;s29;s30;s30;s31;s31;s33;s34;/rC:-.8675,.4975,0;10.4024,-.9929,0;;11.2723,-.4898,0;-.8675,1.5027,0;.8675,1.5027,0;10.4035,-1.9977,0;11.2793,-2.501,0;9.5337,-3.5109,0;.8675,.4975,0;12.14,-.9868,0;12.1436,-1.9924,0;8.6651,-4.0223,0;9.5328,-2.5009,0;7.7899,-3.5125,0;11.286,-3.5082,0;10.4095,-4.0143,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;13.0126,-2.4983,0;13.8794,-1.9885,0;13.8771,-.9829,0;13.0081,-.4871,0;8.6675,-5.0223,0;12.3647,.2784,0;14.129,.8568,0;6.9231,-4.0113,0;4.3258,-3.5075,0;3.4605,-3.0063,0;5.1911,-4.0088,0;0,2.0104,0;2.5952,-2.505,0;6.0564,-4.51,0;12.1537,-4.0054,0;10.4105,-5.0143,0;3.4634,-1.0063,0;7.789,-2.5024,0;-1.3001,.2469,0;9.9691,-.7433,0;0,-.5,0;11.2713,.0102,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;13.3356,-2.88,0;12.6913,-2.8814,0;14.3714,-1.8997,0;14.0532,-2.4573,0;14.0462,-.5124,0;14.3698,-1.0682,0;9.1675,-5.0211,0;8.1675,-5.0235,0;8.6687,-5.5223,0;11.982,-.0433,0;12.7475,.6001,0;12.043,.6612,0;13.7451,1.177,0;14.513,.5365,0;14.4493,1.2407,0;6.6738,-3.5779,0;7.1725,-4.4447,0;4.0752,-3.9402,0;4.5764,-3.0749,0;3.7111,-2.5736,0;3.2099,-3.4389,0;4.9405,-4.4414,0;5.4417,-3.5761,0;2.1618,-2.7544,0;6.0557,-5.01,0;

Duplicates CHEMBL5197473_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p0.sdf

Formula	C₃₁H₃₃N₃O₄
MW	511.62
InChIKey	RUDHZEJNNVIVKE-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.34
logP	5.734
PSA	101.3
MR	146.911
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.75324
PM7_Total_Energy_ev	-5991.58212
PM7_Electronic_Energy_ev	-63205.26227
PM7_Dipole_Debye	4.84191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	459.82
PM7_COSMO_Volue_cubic_ang	640.98
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	3.3819670490928497
OPENEYE_Name	(~{E})-3-(3-pyridyl)-~{N}-[3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-2-yl)methylamino]propyl]prop-2-enamide
SMILES	c1cc(cnc1)C=CC(=O)NCCCNCc2c(c3c(o2)-c4ccc5c(c4C(=O)C3=O)CCCC5(C)C)C
Canonical_SMILES	O=C(/C=C/c1cccnc1)NCCCNCc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChI	1/C31H33N3O4/c1-19-24(18-33-15-6-16-34-25(35)12-9-20-7-5-14-32-17-20)38-30-22-10-11-23-21(8-4-13-31(23,2)3)27(22)29(37)28(36)26(19)30/h5,7,9-12,14,17,33H,4,6,8,13,15-16,18H2,1-3H3,(H,34,35)/f/h34H
InChI_3D	1S/C31H33N3O4/c1-19-24(18-33-15-6-16-34-25(35)12-9-20-7-5-14-32-17-20)38-30-22-10-11-23-21(8-4-13-31(23,2)3)27(22)29(37)28(36)26(19)30/h5,7,9-12,14,17,33H,4,6,8,13,15-16,18H2,1-3H3,(H,34,35)/b12-9+
AuxInfo	1/1/N:25,26,27,22,1,29,3,21,18,2,4,19,23,5,31,30,6,28,13,10,12,7,11,15,20,9,8,17,16,14,24,32,34,33,37,36,35,38/E:(2,3)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s29;s29;d5s6;s20s30;s28s31;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;s29;s29;s30;s30;s31;s31;s33;s34;/rC:-.8675,.4975,0;10.4024,-.9929,0;;11.2723,-.4898,0;-.8675,1.5027,0;.8675,1.5027,0;10.4035,-1.9977,0;11.2793,-2.501,0;9.5337,-3.5109,0;.8675,.4975,0;12.14,-.9868,0;12.1436,-1.9924,0;8.6651,-4.0223,0;9.5328,-2.5009,0;7.7899,-3.5125,0;11.286,-3.5082,0;10.4095,-4.0143,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;13.0126,-2.4983,0;13.8794,-1.9885,0;13.8771,-.9829,0;13.0081,-.4871,0;8.6675,-5.0223,0;12.3647,.2784,0;14.129,.8568,0;6.9231,-4.0113,0;4.3258,-3.5075,0;3.4605,-3.0063,0;5.1911,-4.0088,0;0,2.0104,0;2.5952,-2.505,0;6.0564,-4.51,0;12.1537,-4.0054,0;10.4105,-5.0143,0;3.4634,-1.0063,0;7.789,-2.5024,0;-1.3001,.2469,0;9.9691,-.7433,0;0,-.5,0;11.2713,.0102,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;13.3356,-2.88,0;12.6913,-2.8814,0;14.3714,-1.8997,0;14.0532,-2.4573,0;14.0462,-.5124,0;14.3698,-1.0682,0;9.1675,-5.0211,0;8.1675,-5.0235,0;8.6687,-5.5223,0;11.982,-.0433,0;12.7475,.6001,0;12.043,.6612,0;13.7451,1.177,0;14.513,.5365,0;14.4493,1.2407,0;6.6738,-3.5779,0;7.1725,-4.4447,0;4.0752,-3.9402,0;4.5764,-3.0749,0;3.7111,-2.5736,0;3.2099,-3.4389,0;4.9405,-4.4414,0;5.4417,-3.5761,0;2.1618,-2.7544,0;6.0557,-5.01,0;
Duplicates	CHEMBL5197473_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p0.sdf