CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197473_p7 (2540347)

Formula C₃₁H₃₄N₃O₄

MW 512.63

InChIKey RUDHZEJNNVIVKE-KQEFHHCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.34

logP 4.3169

PSA 105.88

MR 148.169

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.42265

PM7_Total_Energy_ev -5999.31569

PM7_Electronic_Energy_ev -64086.08213

PM7_Dipole_Debye 18.6998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.541

PM7_LUMO_Energy_ev -3.842

PM7_COSMO_Area_square_ang 455.03

PM7_COSMO_Volue_cubic_ang 637.83

PM7_Electron_Affinity_ev 3.842

PM7_Ionization_Energy_ev 11.541

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -7.6915

PM7_Electronigativity_ev 7.6915

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 7.684007306143655

OPENEYE_Name 3-[[(~{E})-3-(3-pyridyl)prop-2-enoyl]amino]propyl-[(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)NCCC[NH2+]Cc2c(c3c(o2)-c4ccc5c(c4C(=O)C3=O)CCCC5(C)C)C

Canonical_SMILES O=C(/C=C/c1cccnc1)NCCC[NH2+]Cc1oc2c(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)/p+1/fC31H34N3O4/h33-34H/q+1

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)/p+1/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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-.8675,.4975,0;5.0115,11.1375,0;;5.0151,12.1425,0;-.8675,1.5027,0;.8675,1.5027,0;4.1393,10.6386,0;3.267,11.148,0;3.2593,9.1313,0;.8675,.4975,0;4.1523,12.648,0;3.2783,12.1507,0;3.2478,8.1234,0;4.1359,9.633,0;4.1254,7.6178,0;2.3899,10.6527,0;2.387,9.6406,0;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;2.407,12.6529,0;2.418,13.6584,0;3.2915,14.1567,0;4.1539,13.6496,0;1.7277,7.2564,0;5.138,13.4723,0;4.762,15.2905,0;4.124,6.6178,0;4.1196,3.6178,0;4.1182,2.6178,0;4.1211,4.6178,0;0,2.0104,0;4.1167,1.6178,0;4.1225,5.6178,0;1.527,11.1581,0;1.519,9.144,0;2.3847,1.6203,0;5.0021,8.1195,0;-1.3001,.2469,0;5.4436,10.8859,0;0,-.5,0;5.4494,12.3903,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;1.9152,12.7432,0;2.2345,12.1836,0;2.2504,14.1294,0;1.9249,13.576,0;3.6156,14.5375,0;2.9724,14.5417,0;1.48,7.6907,0;1.2933,7.0087,0;1.9754,6.8221,0;5.0494,12.9802,0;5.2267,13.9644,0;5.6301,13.3836,0;5.2309,15.1167,0;4.2932,15.4642,0;4.9358,15.7593,0;3.624,6.6185,0;4.624,6.6171,0;4.6196,3.6171,0;3.6196,3.6185,0;3.6182,2.6185,0;4.6182,2.6171,0;4.6211,4.6171,0;3.6211,4.6185,0;4.5494,1.3672,0;3.6225,5.6185,0;4.6225,5.6171,0;

Duplicates CHEMBL5197473_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p7.sdf

Formula	C₃₁H₃₄N₃O₄
MW	512.63
InChIKey	RUDHZEJNNVIVKE-KQEFHHCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.34
logP	4.3169
PSA	105.88
MR	148.169
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.42265
PM7_Total_Energy_ev	-5999.31569
PM7_Electronic_Energy_ev	-64086.08213
PM7_Dipole_Debye	18.6998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.541
PM7_LUMO_Energy_ev	-3.842
PM7_COSMO_Area_square_ang	455.03
PM7_COSMO_Volue_cubic_ang	637.83
PM7_Electron_Affinity_ev	3.842
PM7_Ionization_Energy_ev	11.541
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-7.6915
PM7_Electronigativity_ev	7.6915
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	7.684007306143655
OPENEYE_Name	3-[[(~{E})-3-(3-pyridyl)prop-2-enoyl]amino]propyl-[(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)NCCC[NH2+]Cc2c(c3c(o2)-c4ccc5c(c4C(=O)C3=O)CCCC5(C)C)C
Canonical_SMILES	O=C(/C=C/c1cccnc1)NCCC[NH2+]Cc1oc2c(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)/p+1/fC31H34N3O4/h33-34H/q+1
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)/p+1/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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-.8675,.4975,0;5.0115,11.1375,0;;5.0151,12.1425,0;-.8675,1.5027,0;.8675,1.5027,0;4.1393,10.6386,0;3.267,11.148,0;3.2593,9.1313,0;.8675,.4975,0;4.1523,12.648,0;3.2783,12.1507,0;3.2478,8.1234,0;4.1359,9.633,0;4.1254,7.6178,0;2.3899,10.6527,0;2.387,9.6406,0;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;2.407,12.6529,0;2.418,13.6584,0;3.2915,14.1567,0;4.1539,13.6496,0;1.7277,7.2564,0;5.138,13.4723,0;4.762,15.2905,0;4.124,6.6178,0;4.1196,3.6178,0;4.1182,2.6178,0;4.1211,4.6178,0;0,2.0104,0;4.1167,1.6178,0;4.1225,5.6178,0;1.527,11.1581,0;1.519,9.144,0;2.3847,1.6203,0;5.0021,8.1195,0;-1.3001,.2469,0;5.4436,10.8859,0;0,-.5,0;5.4494,12.3903,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;1.9152,12.7432,0;2.2345,12.1836,0;2.2504,14.1294,0;1.9249,13.576,0;3.6156,14.5375,0;2.9724,14.5417,0;1.48,7.6907,0;1.2933,7.0087,0;1.9754,6.8221,0;5.0494,12.9802,0;5.2267,13.9644,0;5.6301,13.3836,0;5.2309,15.1167,0;4.2932,15.4642,0;4.9358,15.7593,0;3.624,6.6185,0;4.624,6.6171,0;4.6196,3.6171,0;3.6196,3.6185,0;3.6182,2.6185,0;4.6182,2.6171,0;4.6211,4.6171,0;3.6211,4.6185,0;4.5494,1.3672,0;3.6225,5.6185,0;4.6225,5.6171,0;
Duplicates	CHEMBL5197473_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197473_p7.sdf