CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06362_p0 (5804)

Formula C₃₃H₃₄Cl₂N₄O₇

MW 669.56

InChIKey JSKFWUPVIZYJMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.01

logP 3.817

PSA 142.18

MR 179.887

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.49046

PM7_Total_Energy_ev -7855.40917

PM7_Electronic_Energy_ev -85230.87298

PM7_Dipole_Debye 4.73669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.328

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 585.48

PM7_COSMO_Volue_cubic_ang 738.66

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 8.328

PM7_Energy_Gap_ev 6.811

PM7_Global_Hardness_ev 3.4055

PM7_Global_Softness_ev 0.29364263691087944

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.851375

PM7_Electrophilicity_ev 3.5576282851270005

OPENEYE_Name 5,21-dichloro-13-[2-(diethylamino)ethyl]-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

SMILES c1cc2c3c4c(c5c6cccc(c6n(c5c3[nH]c2c(c1)Cl)C7C(C(C(C(O7)CO)OC)O)O)Cl)C(=O)N(C4=O)CCN(CC)CC

Canonical_SMILES CCN(CCn1c(=O)c2c(c1=O)c1c(c3c2c2cccc(c2[nH]3)Cl)n(c2c1cccc2Cl)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC)CC

InChI 1/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3

InChI_3D 1S/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3/t19-,28-,29-,30-,33-/m1/s1

AuxInfo 1/0/N:26,27,28,31,32,1,2,3,4,5,6,33,30,29,7,8,17,18,24,9,10,11,12,13,15,14,16,21,23,22,19,20,25,45,46,34,37,36,35,43,41,42,38,39,44,40/E:(1,2)(4,5)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;s7;s8;d9;d10s11;d7;d8;s9;s10d15;d5s13;d6s14;s11;s12;;s21;s21;s22;s23;;;;s24;;s26;s27;s30;s13s15;s14s16s25;s19s20s30;s31s32s33;d19;d20;s24s25;s21;s23;s29;s22s28;s17;s18;s1;s2;s3;s4;s5;s6;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s41;s42;s43;/rC:6.4359,1.8865,0;.1747,5.8333,0;5.88,2.7177,0;1.1644,5.6903,0;5.994,.9894,0;-.4441,5.0477,0;4.8822,2.6519,0;1.5353,4.7616,0;4.1656,3.3494,0;2.4737,4.4159,0;4.2044,4.3486,0;3.3585,4.8819,0;4.4403,1.7548,0;.9166,3.976,0;3.2808,2.8834,0;2.4348,3.4167,0;4.9962,.9236,0;-.0731,4.1191,0;4.973,4.9884,0;3.6042,5.8512,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2698,10.2245,0;8.2003,8.3773,0;-1.5479,-1.3832,0;-2.5903,1.1954,0;5.1353,6.763,0;5.7358,9.3397,0;7.201,8.4161,0;5.6685,7.609,0;3.4506,1.8979,0;1.4725,3.1448,0;4.602,5.9171,0;6.2018,8.4549,0;5.9423,4.7427,0;2.9644,6.6198,0;0,2.0104,0;1.1236,-1.3417,0;1.8525,.6702,0;-3.5748,1.0198,0;-1.2077,-.4429,0;4.5543,.0266,0;-.6919,3.3335,0;6.9349,1.9194,0;-.0108,6.2977,0;6.101,3.1663,0;1.4738,6.0831,0;6.272,.5738,0;-.939,5.1193,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.8274,9.9915,0;5.7122,10.4575,0;5.0368,10.6669,0;8.2197,8.8769,0;8.1809,7.8776,0;8.6999,8.3578,0;-1.0777,-1.5533,0;-2.0181,-1.2131,0;-1.718,-1.8534,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5583,6.4964,0;4.7123,7.0296,0;6.1782,9.5727,0;5.2934,9.1067,0;7.1816,7.9165,0;7.2204,8.9157,0;5.2455,7.8756,0;6.0915,7.3423,0;3.1018,1.5396,0;.9521,-1.8113,0;2.1735,.2869,0;-3.7449,.5497,0;

Duplicates DB06362_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06362_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06362_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06362_p0.sdf

Formula	C₃₃H₃₄Cl₂N₄O₇
MW	669.56
InChIKey	JSKFWUPVIZYJMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.01
logP	3.817
PSA	142.18
MR	179.887
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.49046
PM7_Total_Energy_ev	-7855.40917
PM7_Electronic_Energy_ev	-85230.87298
PM7_Dipole_Debye	4.73669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.328
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	585.48
PM7_COSMO_Volue_cubic_ang	738.66
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	8.328
PM7_Energy_Gap_ev	6.811
PM7_Global_Hardness_ev	3.4055
PM7_Global_Softness_ev	0.29364263691087944
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.851375
PM7_Electrophilicity_ev	3.5576282851270005
OPENEYE_Name	5,21-dichloro-13-[2-(diethylamino)ethyl]-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILES	c1cc2c3c4c(c5c6cccc(c6n(c5c3[nH]c2c(c1)Cl)C7C(C(C(C(O7)CO)OC)O)O)Cl)C(=O)N(C4=O)CCN(CC)CC
Canonical_SMILES	CCN(CCn1c(=O)c2c(c1=O)c1c(c3c2c2cccc(c2[nH]3)Cl)n(c2c1cccc2Cl)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC)CC
InChI	1/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3
InChI_3D	1S/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3/t19-,28-,29-,30-,33-/m1/s1
AuxInfo	1/0/N:26,27,28,31,32,1,2,3,4,5,6,33,30,29,7,8,17,18,24,9,10,11,12,13,15,14,16,21,23,22,19,20,25,45,46,34,37,36,35,43,41,42,38,39,44,40/E:(1,2)(4,5)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;s7;s8;d9;d10s11;d7;d8;s9;s10d15;d5s13;d6s14;s11;s12;;s21;s21;s22;s23;;;;s24;;s26;s27;s30;s13s15;s14s16s25;s19s20s30;s31s32s33;d19;d20;s24s25;s21;s23;s29;s22s28;s17;s18;s1;s2;s3;s4;s5;s6;s21;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s41;s42;s43;/rC:6.4359,1.8865,0;.1747,5.8333,0;5.88,2.7177,0;1.1644,5.6903,0;5.994,.9894,0;-.4441,5.0477,0;4.8822,2.6519,0;1.5353,4.7616,0;4.1656,3.3494,0;2.4737,4.4159,0;4.2044,4.3486,0;3.3585,4.8819,0;4.4403,1.7548,0;.9166,3.976,0;3.2808,2.8834,0;2.4348,3.4167,0;4.9962,.9236,0;-.0731,4.1191,0;4.973,4.9884,0;3.6042,5.8512,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2698,10.2245,0;8.2003,8.3773,0;-1.5479,-1.3832,0;-2.5903,1.1954,0;5.1353,6.763,0;5.7358,9.3397,0;7.201,8.4161,0;5.6685,7.609,0;3.4506,1.8979,0;1.4725,3.1448,0;4.602,5.9171,0;6.2018,8.4549,0;5.9423,4.7427,0;2.9644,6.6198,0;0,2.0104,0;1.1236,-1.3417,0;1.8525,.6702,0;-3.5748,1.0198,0;-1.2077,-.4429,0;4.5543,.0266,0;-.6919,3.3335,0;6.9349,1.9194,0;-.0108,6.2977,0;6.101,3.1663,0;1.4738,6.0831,0;6.272,.5738,0;-.939,5.1193,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.8274,9.9915,0;5.7122,10.4575,0;5.0368,10.6669,0;8.2197,8.8769,0;8.1809,7.8776,0;8.6999,8.3578,0;-1.0777,-1.5533,0;-2.0181,-1.2131,0;-1.718,-1.8534,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.5583,6.4964,0;4.7123,7.0296,0;6.1782,9.5727,0;5.2934,9.1067,0;7.1816,7.9165,0;7.2204,8.9157,0;5.2455,7.8756,0;6.0915,7.3423,0;3.1018,1.5396,0;.9521,-1.8113,0;2.1735,.2869,0;-3.7449,.5497,0;
Duplicates	DB06362_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06362_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06362_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06362_p0.sdf