CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194857 (2537504)

Formula C₃₇H₃₁N₃O₇

MW 629.67

InChIKey VMBILQRGSAWSMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 84

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.61

logP 5.8988

PSA 117.03

MR 177.095

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.65707

PM7_Total_Energy_ev -7586.15067

PM7_Electronic_Energy_ev -84468.54734

PM7_Dipole_Debye 14.09855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.027

PM7_LUMO_Energy_ev -1.449

PM7_COSMO_Area_square_ang 531.61

PM7_COSMO_Volue_cubic_ang 748.3

PM7_Electron_Affinity_ev 1.449

PM7_Ionization_Energy_ev 8.027

PM7_Energy_Gap_ev 6.578

PM7_Global_Hardness_ev 3.289

PM7_Global_Softness_ev 0.30404378230465184

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.82225

PM7_Electrophilicity_ev 3.412685314685315

OPENEYE_Name 2-[6-(dimethylamino)naphthalene-2-carbonyl]allyl [(19~{S})-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate

SMILES c1ccc2c(c1)cc3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)OC(=O)OCC(=C)C(=O)c6ccc7cc(ccc7c6)N(C)C

Canonical_SMILES CC[C@@]1(OC(=O)OCC(=C)C(=O)c2ccc3c(c2)ccc(c3)N(C)C)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O

InChI 1/C37H31N3O7/c1-5-37(47-36(44)46-19-21(2)33(41)25-11-10-23-16-27(39(3)4)13-12-22(23)14-25)29-17-31-32-26(15-24-8-6-7-9-30(24)38-32)18-40(31)34(42)28(29)20-45-35(37)43/h6-17H,2,5,18-20H2,1,3-4H3

InChI_3D 1S/C37H31N3O7/c1-5-37(47-36(44)46-19-21(2)33(41)25-11-10-23-16-27(39(3)4)13-12-22(23)14-25)29-17-31-32-26(15-24-8-6-7-9-30(24)38-32)18-40(31)34(42)28(29)20-45-35(37)43/h6-17H,2,5,18-20H2,1,3-4H3/t37-/m0/s1

AuxInfo 1/0/N:33,26,34,35,37,1,2,3,7,4,6,5,8,9,10,11,20,30,36,31,28,12,14,13,15,16,18,23,22,17,21,19,27,24,25,29,32,38,40,39,43,41,42,44,45,47,46/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d5;;;;s5s9;d3s10;s4s11d12;s6d9;d10;d7s13;s8d11;s16;;s19d20;s20;d22;s23;;;s15;d26s27;;s16;s23;s22s25;;;;s28;s32s33;s17d19;s21s24s30;s18s34s35;d24;d25;d27;d29;s25s31;s29s32;s29s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s26;s26;s30;s30;s31;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;/rC:;-.0014,-1.009,0;.8682,.5035,0;5.7707,-7.7229,0;3.4934,-9.093,0;5.4172,-6.7815,0;.8704,-1.5127,0;3.8398,-10.0363,0;3.7884,-7.3824,0;2.6073,.5096,0;5.4762,-9.431,0;4.1319,-8.3233,0;1.7408,.0045,0;5.1233,-8.4923,0;4.426,-6.6113,0;3.4805,.013,0;1.7418,-1.004,0;4.8312,-10.2053,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;4.1087,-3.2629,0;3.8179,-4.9703,0;4.4562,-4.2005,0;7.0661,-3.7666,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;6.1633,-11.3124,0;4.5385,-11.9124,0;5.442,-4.3685,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;5.1777,-11.1434,0;6.0805,1.5202,0;9.576,-1.466,0;2.8321,-4.8024,0;8.0519,-3.9345,0;8.6966,.0402,0;6.7186,-2.8289,0;6.4278,-4.5364,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;6.2635,-7.8075,0;3.0007,-9.0083,0;5.7358,-6.3962,0;.8715,-2.0127,0;3.5201,-10.4207,0;3.2957,-7.2975,0;2.6046,1.0096,0;5.9692,-9.5143,0;6.0942,-1.9884,0;3.6158,-3.1789,0;4.4279,-2.878,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;6.2478,-10.8196,0;6.0787,-11.8052,0;6.6561,-11.3969,0;4.923,-12.232,0;4.1539,-11.5928,0;4.2188,-12.2969,0;5.526,-3.8756,0;5.3581,-4.8614,0;9.3494,-2.4923,0;8.5871,-3.1395,0;

Duplicates CHEMBL5194857

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194857.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194857.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194857.sdf

Formula	C₃₇H₃₁N₃O₇
MW	629.67
InChIKey	VMBILQRGSAWSMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	84
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.61
logP	5.8988
PSA	117.03
MR	177.095
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.65707
PM7_Total_Energy_ev	-7586.15067
PM7_Electronic_Energy_ev	-84468.54734
PM7_Dipole_Debye	14.09855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.027
PM7_LUMO_Energy_ev	-1.449
PM7_COSMO_Area_square_ang	531.61
PM7_COSMO_Volue_cubic_ang	748.3
PM7_Electron_Affinity_ev	1.449
PM7_Ionization_Energy_ev	8.027
PM7_Energy_Gap_ev	6.578
PM7_Global_Hardness_ev	3.289
PM7_Global_Softness_ev	0.30404378230465184
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.82225
PM7_Electrophilicity_ev	3.412685314685315
OPENEYE_Name	2-[6-(dimethylamino)naphthalene-2-carbonyl]allyl [(19~{S})-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] carbonate
SMILES	c1ccc2c(c1)cc3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)OC(=O)OCC(=C)C(=O)c6ccc7cc(ccc7c6)N(C)C
Canonical_SMILES	CC[C@@]1(OC(=O)OCC(=C)C(=O)c2ccc3c(c2)ccc(c3)N(C)C)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O
InChI	1/C37H31N3O7/c1-5-37(47-36(44)46-19-21(2)33(41)25-11-10-23-16-27(39(3)4)13-12-22(23)14-25)29-17-31-32-26(15-24-8-6-7-9-30(24)38-32)18-40(31)34(42)28(29)20-45-35(37)43/h6-17H,2,5,18-20H2,1,3-4H3
InChI_3D	1S/C37H31N3O7/c1-5-37(47-36(44)46-19-21(2)33(41)25-11-10-23-16-27(39(3)4)13-12-22(23)14-25)29-17-31-32-26(15-24-8-6-7-9-30(24)38-32)18-40(31)34(42)28(29)20-45-35(37)43/h6-17H,2,5,18-20H2,1,3-4H3/t37-/m0/s1
AuxInfo	1/0/N:33,26,34,35,37,1,2,3,7,4,6,5,8,9,10,11,20,30,36,31,28,12,14,13,15,16,18,23,22,17,21,19,27,24,25,29,32,38,40,39,43,41,42,44,45,47,46/E:(3,4)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d5;;;;s5s9;d3s10;s4s11d12;s6d9;d10;d7s13;s8d11;s16;;s19d20;s20;d22;s23;;;s15;d26s27;;s16;s23;s22s25;;;;s28;s32s33;s17d19;s21s24s30;s18s34s35;d24;d25;d27;d29;s25s31;s29s32;s29s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s26;s26;s30;s30;s31;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;/rC:;-.0014,-1.009,0;.8682,.5035,0;5.7707,-7.7229,0;3.4934,-9.093,0;5.4172,-6.7815,0;.8704,-1.5127,0;3.8398,-10.0363,0;3.7884,-7.3824,0;2.6073,.5096,0;5.4762,-9.431,0;4.1319,-8.3233,0;1.7408,.0045,0;5.1233,-8.4923,0;4.426,-6.6113,0;3.4805,.013,0;1.7418,-1.004,0;4.8312,-10.2053,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;4.1087,-3.2629,0;3.8179,-4.9703,0;4.4562,-4.2005,0;7.0661,-3.7666,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;6.1633,-11.3124,0;4.5385,-11.9124,0;5.442,-4.3685,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;5.1777,-11.1434,0;6.0805,1.5202,0;9.576,-1.466,0;2.8321,-4.8024,0;8.0519,-3.9345,0;8.6966,.0402,0;6.7186,-2.8289,0;6.4278,-4.5364,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;6.2635,-7.8075,0;3.0007,-9.0083,0;5.7358,-6.3962,0;.8715,-2.0127,0;3.5201,-10.4207,0;3.2957,-7.2975,0;2.6046,1.0096,0;5.9692,-9.5143,0;6.0942,-1.9884,0;3.6158,-3.1789,0;4.4279,-2.878,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;6.2478,-10.8196,0;6.0787,-11.8052,0;6.6561,-11.3969,0;4.923,-12.232,0;4.1539,-11.5928,0;4.2188,-12.2969,0;5.526,-3.8756,0;5.3581,-4.8614,0;9.3494,-2.4923,0;8.5871,-3.1395,0;
Duplicates	CHEMBL5194857
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194857.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194857.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194857.sdf