CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190901_p7 (2533166)

Formula C₃₂H₃₆N₃O₄

MW 526.65

InChIKey WTQXFPCEEOATAU-HBGGOEDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 9

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 1

XLogP3 0

XLogP 4.63

logP 4.2682

PSA 93.71

MR 153.07

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.9622

PM7_Total_Energy_ev -6148.88422

PM7_Electronic_Energy_ev -68252.73004

PM7_Dipole_Debye 18.6235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.492

PM7_LUMO_Energy_ev -3.873

PM7_COSMO_Area_square_ang 459.2

PM7_COSMO_Volue_cubic_ang 660.72

PM7_Electron_Affinity_ev 3.873

PM7_Ionization_Energy_ev 11.492

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -7.6825

PM7_Electronigativity_ev 7.6825

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 7.746529236120225

OPENEYE_Name (~{S})-ethyl-[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)CC

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

InChI 1/C32H35N3O4/c1-5-35(17-16-34-26(36)13-10-21-8-7-15-33-18-21)19-25-20(2)27-29(37)30(38)28-22-9-6-14-32(3,4)24(22)12-11-23(28)31(27)39-25/h7-8,10-13,15,18H,5-6,9,14,16-17,19H2,1-4H3,(H,34,36)/p+1/fC32H36N3O4/h34-35H/q+1

InChI_3D 1S/C32H35N3O4/c1-5-35(17-16-34-26(36)13-10-21-8-7-15-33-18-21)19-25-20(2)27-29(37)30(38)28-22-9-6-14-32(3,4)24(22)12-11-23(28)31(27)39-25/h7-8,10-13,15,18H,5-6,9,14,16-17,19H2,1-4H3,(H,34,36)/p+1/b13-10+

AuxInfo 1/1/N:28,25,26,27,30,22,1,3,21,18,2,4,19,23,5,31,32,6,29,13,10,12,7,11,15,20,9,8,17,16,14,24,33,34,35,38,37,36,39/E:(3,4)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s31;d5s6;s20s31;s29s30s32;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;s34;s35;/rC:-.8675,.4975,0;9.6408,3.7288,0;;10.6458,3.7252,0;-.8675,1.5027,0;.8675,1.5027,0;9.1419,4.601,0;9.6513,5.4733,0;7.6346,5.481,0;.8675,.4975,0;11.1512,4.588,0;10.654,5.462,0;6.6267,5.4925,0;8.1362,4.6044,0;6.1211,4.6149,0;9.156,6.3504,0;8.1439,6.3533,0;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;11.1562,6.3333,0;12.1617,6.3223,0;12.66,5.4488,0;12.1529,4.5864,0;6.1313,6.3612,0;11.9756,3.6023,0;13.7938,3.9783,0;4.124,6.6178,0;5.1211,4.6163,0;4.1225,5.6178,0;4.1182,2.6178,0;4.1196,3.6178,0;0,2.0104,0;4.1167,1.6178,0;4.1211,4.6178,0;9.6614,7.2133,0;7.6473,7.2213,0;2.3847,1.6203,0;6.6228,3.7382,0;-1.3001,.2469,0;9.3892,3.2968,0;0,-.5,0;10.8936,3.2909,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;11.2465,6.8251,0;10.6868,6.5058,0;12.6327,6.49,0;12.0793,6.8154,0;13.0408,5.1247,0;13.045,5.7679,0;6.5656,6.6089,0;5.6969,6.1134,0;5.8836,6.7955,0;11.4835,3.6909,0;12.4676,3.5136,0;11.8869,3.1102,0;13.62,3.5094,0;13.9675,4.4471,0;14.2626,3.8045,0;4.624,6.6171,0;3.624,6.6185,0;4.1247,7.1178,0;5.1218,5.1163,0;5.1203,4.1163,0;3.6225,5.6185,0;4.6225,5.6171,0;3.6182,2.6185,0;4.6182,2.6171,0;4.6196,3.6171,0;3.6196,3.6185,0;4.5494,1.3672,0;3.6211,4.6185,0;

Duplicates CHEMBL5190901_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190901_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190901_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190901_p7.sdf

Formula	C₃₂H₃₆N₃O₄
MW	526.65
InChIKey	WTQXFPCEEOATAU-HBGGOEDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	9
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	1
XLogP3	0
XLogP	4.63
logP	4.2682
PSA	93.71
MR	153.07
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.9622
PM7_Total_Energy_ev	-6148.88422
PM7_Electronic_Energy_ev	-68252.73004
PM7_Dipole_Debye	18.6235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.492
PM7_LUMO_Energy_ev	-3.873
PM7_COSMO_Area_square_ang	459.2
PM7_COSMO_Volue_cubic_ang	660.72
PM7_Electron_Affinity_ev	3.873
PM7_Ionization_Energy_ev	11.492
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-7.6825
PM7_Electronigativity_ev	7.6825
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	7.746529236120225
OPENEYE_Name	(~{S})-ethyl-[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)CC
Canonical_SMILES	CC[N@H+](Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)CCNC(=O)/C=C/c1cccnc1
InChI	1/C32H35N3O4/c1-5-35(17-16-34-26(36)13-10-21-8-7-15-33-18-21)19-25-20(2)27-29(37)30(38)28-22-9-6-14-32(3,4)24(22)12-11-23(28)31(27)39-25/h7-8,10-13,15,18H,5-6,9,14,16-17,19H2,1-4H3,(H,34,36)/p+1/fC32H36N3O4/h34-35H/q+1
InChI_3D	1S/C32H35N3O4/c1-5-35(17-16-34-26(36)13-10-21-8-7-15-33-18-21)19-25-20(2)27-29(37)30(38)28-22-9-6-14-32(3,4)24(22)12-11-23(28)31(27)39-25/h7-8,10-13,15,18H,5-6,9,14,16-17,19H2,1-4H3,(H,34,36)/p+1/b13-10+
AuxInfo	1/1/N:28,25,26,27,30,22,1,3,21,18,2,4,19,23,5,31,32,6,29,13,10,12,7,11,15,20,9,8,17,16,14,24,33,34,35,38,37,36,39/E:(3,4)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s31;d5s6;s20s31;s29s30s32;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;s34;s35;/rC:-.8675,.4975,0;9.6408,3.7288,0;;10.6458,3.7252,0;-.8675,1.5027,0;.8675,1.5027,0;9.1419,4.601,0;9.6513,5.4733,0;7.6346,5.481,0;.8675,.4975,0;11.1512,4.588,0;10.654,5.462,0;6.6267,5.4925,0;8.1362,4.6044,0;6.1211,4.6149,0;9.156,6.3504,0;8.1439,6.3533,0;2.3818,-.3797,0;3.2485,.119,0;3.25,1.119,0;11.1562,6.3333,0;12.1617,6.3223,0;12.66,5.4488,0;12.1529,4.5864,0;6.1313,6.3612,0;11.9756,3.6023,0;13.7938,3.9783,0;4.124,6.6178,0;5.1211,4.6163,0;4.1225,5.6178,0;4.1182,2.6178,0;4.1196,3.6178,0;0,2.0104,0;4.1167,1.6178,0;4.1211,4.6178,0;9.6614,7.2133,0;7.6473,7.2213,0;2.3847,1.6203,0;6.6228,3.7382,0;-1.3001,.2469,0;9.3892,3.2968,0;0,-.5,0;10.8936,3.2909,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.381,-.8797,0;3.6812,-.1316,0;11.2465,6.8251,0;10.6868,6.5058,0;12.6327,6.49,0;12.0793,6.8154,0;13.0408,5.1247,0;13.045,5.7679,0;6.5656,6.6089,0;5.6969,6.1134,0;5.8836,6.7955,0;11.4835,3.6909,0;12.4676,3.5136,0;11.8869,3.1102,0;13.62,3.5094,0;13.9675,4.4471,0;14.2626,3.8045,0;4.624,6.6171,0;3.624,6.6185,0;4.1247,7.1178,0;5.1218,5.1163,0;5.1203,4.1163,0;3.6225,5.6185,0;4.6225,5.6171,0;3.6182,2.6185,0;4.6182,2.6171,0;4.6196,3.6171,0;3.6196,3.6185,0;4.5494,1.3672,0;3.6211,4.6185,0;
Duplicates	CHEMBL5190901_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190901_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190901_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190901_p7.sdf