CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03966 (4257)

Formula C₃₅H₃₇ClN₂O₁₁

MW 697.14

InChIKey FJAQNRBDVKIIKK-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.58

logP 5.4433

PSA 189.78

MR 180.988

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.91908

PM7_Total_Energy_ev -8684.59633

PM7_Electronic_Energy_ev -89945.46109

PM7_Dipole_Debye 8.24665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 659.37

PM7_COSMO_Volue_cubic_ang 796.06

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 3.2245760534429597

OPENEYE_Name [(3~{R},4~{S},5~{R},6~{S})-6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxo-chromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] 5-methyl-1~{H}-pyrrole-2-carboxylate

SMILES c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O)Cl)OC4C(C(C(C(O4)(C)C)OC)OC(=O)c5ccc([nH]5)C)O

Canonical_SMILES CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O

InChI 1/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/f/h38H

InChI_3D 1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1

AuxInfo 1/1/N:30,31,29,32,33,34,20,6,35,2,1,5,4,3,7,23,16,10,9,8,15,12,13,14,18,17,25,11,24,26,21,22,19,27,28,49,36,37,43,44,45,39,40,38,48,46,41,47,42/E:(1,2)(4,5)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2d7;s7;d8;s4d10;s3;s11d13;d5;d6;s8;d17;s18;;s9;s15;d20;;s24;s24;s25;s26;s16;s23;s23;s28;s28;;s10s20;s15s16;s18s21;d19;d21;d22;s11s19;s27s28;s12;s17;s25;s13s27;s22s24;s26s34;s14;s1;s2;s3;s4;s5;s6;s7;s20;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s37;s43;s44;s45;/rC:-7.5235,2.0703,0;-11.7566,5.2544,0;-6.5726,1.7588,0;-12.7136,5.562,0;;1.0015,0,0;-11.2257,6.9062,0;-7.7357,3.0475,0;-11.0175,5.928,0;-12.1827,7.2138,0;-6.9887,3.7227,0;-12.9315,6.5433,0;-5.8256,2.4321,0;-6.0293,3.417,0;-.3065,.9518,0;1.3133,.9518,0;-8.6888,3.3552,0;-8.9025,4.3385,0;-8.1553,5.0136,0;-12.5989,9.17,0;-10.0655,5.622,0;-1.2577,1.2604,0;-11.8559,9.8393,0;-2.9517,.8996,0;-3.7376,1.518,0;-3.0886,-.091,0;-4.6699,1.142,0;-4.0208,-.467,0;2.2648,1.2595,0;-12.064,10.8174,0;-10.9047,9.5304,0;-5.3173,-1.6424,0;-3.4897,-1.3143,0;-2.5157,-2.7807,0;-12.3908,8.1919,0;.5008,1.5426,0;-9.8545,4.6445,0;-8.366,5.9912,0;-9.3245,6.2935,0;-1.466,2.2385,0;-7.1944,4.7055,0;-4.8162,.1475,0;-13.8835,6.8493,0;-9.4298,2.6836,0;-2.4342,2.6858,0;-4.8753,2.1206,0;-2.0006,.591,0;-2.724,-1.8026,0;-5.2862,4.0862,0;-7.8948,1.7353,0;-11.6504,4.7658,0;-6.4692,1.2696,0;-13.0831,5.2252,0;-.2944,-.4041,0;1.2949,-.4049,0;-10.8547,7.2414,0;-13.0744,9.3244,0;-2.7163,1.3407,0;-4.002,1.9424,0;-2.5889,-.0729,0;-5.1696,1.1268,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-12.553,10.7133,0;-11.5749,10.9214,0;-12.168,11.3064,0;-10.7503,10.006,0;-11.0592,9.0549,0;-10.4292,9.376,0;-5.6532,-1.272,0;-4.9815,-2.0128,0;-5.6878,-1.9782,0;-3.9133,-1.5799,0;-3.2241,-1.738,0;-3.066,-1.0488,0;-3.0048,-2.8848,0;-2.0267,-2.6765,0;-2.4116,-3.2697,0;-12.8798,8.0878,0;-11.9017,8.2959,0;.5,2.0426,0;-10.225,4.3088,0;-14.254,6.5135,0;-9.9058,2.8366,0;-2.537,3.1751,0;

Duplicates DB03966

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03966.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03966.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03966.sdf

Formula	C₃₅H₃₇ClN₂O₁₁
MW	697.14
InChIKey	FJAQNRBDVKIIKK-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.58
logP	5.4433
PSA	189.78
MR	180.988
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.91908
PM7_Total_Energy_ev	-8684.59633
PM7_Electronic_Energy_ev	-89945.46109
PM7_Dipole_Debye	8.24665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	659.37
PM7_COSMO_Volue_cubic_ang	796.06
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	3.2245760534429597
OPENEYE_Name	[(3~{R},4~{S},5~{R},6~{S})-6-[8-chloro-4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxo-chromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] 5-methyl-1~{H}-pyrrole-2-carboxylate
SMILES	c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O)Cl)OC4C(C(C(C(O4)(C)C)OC)OC(=O)c5ccc([nH]5)C)O
Canonical_SMILES	CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1Cl)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O
InChI	1/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/f/h38H
InChI_3D	1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1
AuxInfo	1/1/N:30,31,29,32,33,34,20,6,35,2,1,5,4,3,7,23,16,10,9,8,15,12,13,14,18,17,25,11,24,26,21,22,19,27,28,49,36,37,43,44,45,39,40,38,48,46,41,47,42/E:(1,2)(4,5)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s5;;s1;s2d7;s7;d8;s4d10;s3;s11d13;d5;d6;s8;d17;s18;;s9;s15;d20;;s24;s24;s25;s26;s16;s23;s23;s28;s28;;s10s20;s15s16;s18s21;d19;d21;d22;s11s19;s27s28;s12;s17;s25;s13s27;s22s24;s26s34;s14;s1;s2;s3;s4;s5;s6;s7;s20;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s37;s43;s44;s45;/rC:-7.5235,2.0703,0;-11.7566,5.2544,0;-6.5726,1.7588,0;-12.7136,5.562,0;;1.0015,0,0;-11.2257,6.9062,0;-7.7357,3.0475,0;-11.0175,5.928,0;-12.1827,7.2138,0;-6.9887,3.7227,0;-12.9315,6.5433,0;-5.8256,2.4321,0;-6.0293,3.417,0;-.3065,.9518,0;1.3133,.9518,0;-8.6888,3.3552,0;-8.9025,4.3385,0;-8.1553,5.0136,0;-12.5989,9.17,0;-10.0655,5.622,0;-1.2577,1.2604,0;-11.8559,9.8393,0;-2.9517,.8996,0;-3.7376,1.518,0;-3.0886,-.091,0;-4.6699,1.142,0;-4.0208,-.467,0;2.2648,1.2595,0;-12.064,10.8174,0;-10.9047,9.5304,0;-5.3173,-1.6424,0;-3.4897,-1.3143,0;-2.5157,-2.7807,0;-12.3908,8.1919,0;.5008,1.5426,0;-9.8545,4.6445,0;-8.366,5.9912,0;-9.3245,6.2935,0;-1.466,2.2385,0;-7.1944,4.7055,0;-4.8162,.1475,0;-13.8835,6.8493,0;-9.4298,2.6836,0;-2.4342,2.6858,0;-4.8753,2.1206,0;-2.0006,.591,0;-2.724,-1.8026,0;-5.2862,4.0862,0;-7.8948,1.7353,0;-11.6504,4.7658,0;-6.4692,1.2696,0;-13.0831,5.2252,0;-.2944,-.4041,0;1.2949,-.4049,0;-10.8547,7.2414,0;-13.0744,9.3244,0;-2.7163,1.3407,0;-4.002,1.9424,0;-2.5889,-.0729,0;-5.1696,1.1268,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-12.553,10.7133,0;-11.5749,10.9214,0;-12.168,11.3064,0;-10.7503,10.006,0;-11.0592,9.0549,0;-10.4292,9.376,0;-5.6532,-1.272,0;-4.9815,-2.0128,0;-5.6878,-1.9782,0;-3.9133,-1.5799,0;-3.2241,-1.738,0;-3.066,-1.0488,0;-3.0048,-2.8848,0;-2.0267,-2.6765,0;-2.4116,-3.2697,0;-12.8798,8.0878,0;-11.9017,8.2959,0;.5,2.0426,0;-10.225,4.3088,0;-14.254,6.5135,0;-9.9058,2.8366,0;-2.537,3.1751,0;
Duplicates	DB03966
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03966.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03966.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03966.sdf