CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195477_p7 (2538199)

Formula C₃₂H₃₄N₃O₄

MW 524.64

InChIKey RTWJEOYHHLUXFN-OWIAYOQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.87

logP 5.0905

PSA 84.92

MR 158.586

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.55664

PM7_Total_Energy_ev -6121.3744

PM7_Electronic_Energy_ev -58837.619

PM7_Dipole_Debye 8.85401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.63

PM7_LUMO_Energy_ev -4.114

PM7_COSMO_Area_square_ang 531.97

PM7_COSMO_Volue_cubic_ang 633.93

PM7_Electron_Affinity_ev 4.114

PM7_Ionization_Energy_ev 11.63

PM7_Energy_Gap_ev 7.516

PM7_Global_Hardness_ev 3.758

PM7_Global_Softness_ev 0.2660989888238425

PM7_Chemical_Potential_ev -7.872

PM7_Electronigativity_ev 7.872

PM7_Back_Donation_Energy_ev -0.9395

PM7_Electrophilicity_ev 8.24486216072379

OPENEYE_Name 1,6,6-trimethyl-2-[[4-[(~{E})-3-(3-pyridyl)prop-2-enoyl]piperazin-1-ium-1-yl]methyl]-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-10,11-dione

SMILES c1cc(cnc1)C=CC(=O)N2CC[NH+](CC2)Cc3c(c4c(o3)-c5ccc6c(c5C(=O)C4=O)CCCC6(C)C)C

Canonical_SMILES O=C(N1CC[N@H+](CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)/C=C/c1cccnc1

InChI 1/C32H33N3O4/c1-20-25(19-34-14-16-35(17-15-34)26(36)11-8-21-6-5-13-33-18-21)39-31-23-9-10-24-22(7-4-12-32(24,2)3)28(23)30(38)29(37)27(20)31/h5-6,8-11,13,18H,4,7,12,14-17,19H2,1-3H3/p+1/fC32H34N3O4/h34H/q+1

InChI_3D 1S/C32H33N3O4/c1-20-25(19-34-14-16-35(17-15-34)26(36)11-8-21-6-5-13-33-18-21)39-31-23-9-10-24-22(7-4-12-32(24,2)3)28(23)30(38)29(37)27(20)31/h5-6,8-11,13,18H,4,7,12,14-17,19H2,1-3H3/p+1/b11-8+

AuxInfo 1/1/N:29,30,31,22,1,3,21,18,2,4,19,23,5,26,27,24,25,6,32,13,10,12,7,11,15,20,9,8,17,16,14,28,33,35,34,38,37,36,39/E:(2,3)(14,15)(16,17)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d7;;s3d6;s4;s8d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;s12;s21;s22;;;s24;s25;s11s23;s13;s28;s28;s15;d5s6;s20s24s25;s26s27s32;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s35;/rC:-.8675,.4975,0;9.0439,7.088,0;;9.3892,8.0318,0;-.8675,1.5027,0;.8675,1.5027,0;8.054,6.9156,0;7.4071,7.6913,0;6.7137,5.7975,0;.8675,.4975,0;8.7499,8.8006,0;7.7588,8.6304,0;6.36,4.8537,0;7.7087,5.971,0;7.0133,4.0797,0;6.4138,7.524,0;6.0667,6.5733,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;7.1103,9.399,0;7.4628,10.3408,0;8.4537,10.5123,0;4.3303,1.4925,0;5.1955,-.0112,0;5.2015,1.9938,0;6.0667,.4901,0;9.0921,9.742,0;5.3746,4.6833,0;9.9572,9.2404,0;10.2222,11.0781,0;6.6717,3.1398,0;0,2.0104,0;4.3316,.4925,0;6.0739,1.495,0;5.7743,8.2928,0;5.0815,6.4015,0;3.4634,-1.0063,0;8.0083,4.2532,0;-1.3001,.2469,0;9.3646,6.7043,0;0,-.5,0;9.8819,8.1171,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;6.6786,9.6512,0;6.7885,9.0164,0;7.4654,10.8408,0;6.971,10.4311,0;8.888,10.7601,0;8.2846,10.9828,0;3.8379,1.4055,0;4.1595,1.9624,0;5.516,-.395,0;4.8728,-.3931,0;4.8799,2.3766,0;5.5219,2.3775,0;6.5595,.5743,0;6.2361,.0197,0;5.4598,4.1906,0;5.2894,5.176,0;4.8819,4.5982,0;9.7065,8.8079,0;10.208,9.673,0;10.3898,8.9897,0;10.604,10.7552,0;9.8405,11.401,0;10.5451,11.4598,0;6.2018,3.3106,0;7.1416,2.969,0;6.566,1.4066,0;

Duplicates CHEMBL5195477_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p7.sdf

Formula	C₃₂H₃₄N₃O₄
MW	524.64
InChIKey	RTWJEOYHHLUXFN-OWIAYOQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.87
logP	5.0905
PSA	84.92
MR	158.586
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.55664
PM7_Total_Energy_ev	-6121.3744
PM7_Electronic_Energy_ev	-58837.619
PM7_Dipole_Debye	8.85401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.63
PM7_LUMO_Energy_ev	-4.114
PM7_COSMO_Area_square_ang	531.97
PM7_COSMO_Volue_cubic_ang	633.93
PM7_Electron_Affinity_ev	4.114
PM7_Ionization_Energy_ev	11.63
PM7_Energy_Gap_ev	7.516
PM7_Global_Hardness_ev	3.758
PM7_Global_Softness_ev	0.2660989888238425
PM7_Chemical_Potential_ev	-7.872
PM7_Electronigativity_ev	7.872
PM7_Back_Donation_Energy_ev	-0.9395
PM7_Electrophilicity_ev	8.24486216072379
OPENEYE_Name	1,6,6-trimethyl-2-[[4-[(~{E})-3-(3-pyridyl)prop-2-enoyl]piperazin-1-ium-1-yl]methyl]-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-10,11-dione
SMILES	c1cc(cnc1)C=CC(=O)N2CC[NH+](CC2)Cc3c(c4c(o3)-c5ccc6c(c5C(=O)C4=O)CCCC6(C)C)C
Canonical_SMILES	O=C(N1CC[N@H+](CC1)Cc1oc2c(c1C)C(=O)C(=O)c1c2ccc2c1CCCC2(C)C)/C=C/c1cccnc1
InChI	1/C32H33N3O4/c1-20-25(19-34-14-16-35(17-15-34)26(36)11-8-21-6-5-13-33-18-21)39-31-23-9-10-24-22(7-4-12-32(24,2)3)28(23)30(38)29(37)27(20)31/h5-6,8-11,13,18H,4,7,12,14-17,19H2,1-3H3/p+1/fC32H34N3O4/h34H/q+1
InChI_3D	1S/C32H33N3O4/c1-20-25(19-34-14-16-35(17-15-34)26(36)11-8-21-6-5-13-33-18-21)39-31-23-9-10-24-22(7-4-12-32(24,2)3)28(23)30(38)29(37)27(20)31/h5-6,8-11,13,18H,4,7,12,14-17,19H2,1-3H3/p+1/b11-8+
AuxInfo	1/1/N:29,30,31,22,1,3,21,18,2,4,19,23,5,26,27,24,25,6,32,13,10,12,7,11,15,20,9,8,17,16,14,28,33,35,34,38,37,36,39/E:(2,3)(14,15)(16,17)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;d7;;s3d6;s4;s8d11;s9;s7d9;d13;s8;s9s16;s10;w18;s19;s12;s21;s22;;;s24;s25;s11s23;s13;s28;s28;s15;d5s6;s20s24s25;s26s27s32;d16;d17;d20;s14s15;s1;s2;s3;s4;s5;s6;s18;s19;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s35;/rC:-.8675,.4975,0;9.0439,7.088,0;;9.3892,8.0318,0;-.8675,1.5027,0;.8675,1.5027,0;8.054,6.9156,0;7.4071,7.6913,0;6.7137,5.7975,0;.8675,.4975,0;8.7499,8.8006,0;7.7588,8.6304,0;6.36,4.8537,0;7.7087,5.971,0;7.0133,4.0797,0;6.4138,7.524,0;6.0667,6.5733,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;7.1103,9.399,0;7.4628,10.3408,0;8.4537,10.5123,0;4.3303,1.4925,0;5.1955,-.0112,0;5.2015,1.9938,0;6.0667,.4901,0;9.0921,9.742,0;5.3746,4.6833,0;9.9572,9.2404,0;10.2222,11.0781,0;6.6717,3.1398,0;0,2.0104,0;4.3316,.4925,0;6.0739,1.495,0;5.7743,8.2928,0;5.0815,6.4015,0;3.4634,-1.0063,0;8.0083,4.2532,0;-1.3001,.2469,0;9.3646,6.7043,0;0,-.5,0;9.8819,8.1171,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;6.6786,9.6512,0;6.7885,9.0164,0;7.4654,10.8408,0;6.971,10.4311,0;8.888,10.7601,0;8.2846,10.9828,0;3.8379,1.4055,0;4.1595,1.9624,0;5.516,-.395,0;4.8728,-.3931,0;4.8799,2.3766,0;5.5219,2.3775,0;6.5595,.5743,0;6.2361,.0197,0;5.4598,4.1906,0;5.2894,5.176,0;4.8819,4.5982,0;9.7065,8.8079,0;10.208,9.673,0;10.3898,8.9897,0;10.604,10.7552,0;9.8405,11.401,0;10.5451,11.4598,0;6.2018,3.3106,0;7.1416,2.969,0;6.566,1.4066,0;
Duplicates	CHEMBL5195477_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195477_p7.sdf