CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15040_p0_t0 (12199)

Formula C₂₇H₃₁FN₄O₈

MW 558.56

InChIKey IXMIZHVJXGKPJI-KTWYIXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.12

logP 1.0036

PSA 193.73

MR 142.562

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.09351

PM7_Total_Energy_ev -7307.29223

PM7_Electronic_Energy_ev -69585.03766

PM7_Dipole_Debye 4.44626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 501.67

PM7_COSMO_Volue_cubic_ang 613.95

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -5.1665

PM7_Electronigativity_ev 5.1665

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 3.5576065906970546

OPENEYE_Name (1~{R},2~{S})-~{N}-[(5~{a}~{R},6~{a}~{S},7~{S},10~{a}~{S})-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10~{a},11-tetrahydroxy-10,12-dioxo-5~{a},6,6~{a},7-tetrahydro-5~{H}-tetracen-2-yl]-1-methyl-pyrrolidine-2-carboxamide

SMILES c1c(c(c2c(c1F)CC3C(=C(C4(C(=O)C(=C(C(C4C3)N(C)C)O)C(=O)N)O)O)C2=O)O)NC(=O)C5CCCN5C

Canonical_SMILES CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(F)cc(c(c3C(=O)C1=C2O)O)NC(=O)[C@@H]1CCCN1C)O)O)C

InChI 1/C27H31FN4O8/c1-31(2)19-12-8-10-7-11-13(28)9-14(30-26(39)15-5-4-6-32(15)3)20(33)17(11)21(34)16(10)23(36)27(12,40)24(37)18(22(19)35)25(29)38/h9-10,12,15,19,33,35-36,40H,4-8H2,1-3H3,(H2,29,38)(H,30,39)/f/h30H,29H2

InChI_3D 1S/C27H31FN4O8/c1-31(2)19-12-8-10-7-11-13(28)9-14(30-26(39)15-5-4-6-32(15)3)20(33)17(11)21(34)16(10)23(36)27(12,40)24(37)18(22(19)35)25(29)38/h9-10,12,15,19,33,35-36,40H,4-8H2,1-3H3,(H2,29,38)(H,30,39)/t10-,12-,15-,19-,27-/m0/s1

AuxInfo 1/1/N:26,27,25,16,17,19,15,18,1,20,3,23,6,4,22,9,2,8,21,5,7,10,11,12,13,14,24,40,29,30,31,28,36,32,37,38,33,34,35,39/E:(1,2)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d2s4;s1d3;s2;;s7;d8;d9;s8;s8;;s3;;s16;;s16;s9s15s18;s10;s14s17;s18s21;s11s12s23;;;;s19s22s25;s13;s4s14;s21s26s27;d7;d12;d13;d14;s5;s10;s11;s24;s6;s1;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s29;s30;s36;s37;s38;s39;/rC:4.7418,-.5773,0;4.943,-2.5744,0;5.7576,-1.9848,0;3.9264,-1.1658,0;4.0307,-2.1609,0;5.6615,-.9839,0;5.0457,-3.5691,0;7.9886,-6.8089,0;5.9592,-3.9827,0;8.8091,-6.2227,0;6.0612,-4.9801,0;7.0725,-6.389,0;8.0837,-7.8044,0;2.9108,.2372,0;6.675,-2.39,0;;1.0015,0,0;7.6955,-3.7996,0;-.3065,.9518,0;6.7764,-3.3926,0;8.7137,-5.2168,0;1.3133,.9518,0;7.7963,-4.8047,0;6.9757,-5.3908,0;.4993,2.5426,0;11.0241,-4.528,0;10.8897,-6.2549,0;.5008,1.5426,0;7.2691,-8.3845,0;3.0136,-.7575,0;10.4584,-5.3526,0;4.2343,-4.1536,0;6.2579,-6.9691,0;8.9933,-8.2197,0;3.7208,.8236,0;3.2196,-2.7458,0;9.7189,-6.6377,0;5.2504,-5.5654,0;6.8768,-4.3957,0;6.4724,-.3986,0;4.6897,-.08,0;6.7956,-1.9048,0;7.1737,-2.4257,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;7.8167,-3.3145,0;8.1942,-3.8358,0;-.7634,.7487,0;-.5571,1.3845,0;6.3203,-3.1876,0;8.8374,-4.7324,0;1.5638,1.3845,0;7.8457,-5.3022,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;10.6118,-4.2452,0;11.4364,-4.8109,0;11.307,-4.1157,0;11.3408,-6.0392,0;10.4386,-6.4705,0;11.1053,-6.706,0;7.3167,-8.8822,0;6.8143,-8.1768,0;2.6085,-1.0507,0;3.2701,-3.2433,0;9.7667,-7.1354,0;4.7942,-5.3607,0;6.4212,-4.1897,0;

Duplicates DB15040_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15040_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15040_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15040_p0_t0.sdf

Formula	C₂₇H₃₁FN₄O₈
MW	558.56
InChIKey	IXMIZHVJXGKPJI-KTWYIXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.12
logP	1.0036
PSA	193.73
MR	142.562
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.09351
PM7_Total_Energy_ev	-7307.29223
PM7_Electronic_Energy_ev	-69585.03766
PM7_Dipole_Debye	4.44626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	501.67
PM7_COSMO_Volue_cubic_ang	613.95
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-5.1665
PM7_Electronigativity_ev	5.1665
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	3.5576065906970546
OPENEYE_Name	(1~{R},2~{S})-~{N}-[(5~{a}~{R},6~{a}~{S},7~{S},10~{a}~{S})-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,8,10~{a},11-tetrahydroxy-10,12-dioxo-5~{a},6,6~{a},7-tetrahydro-5~{H}-tetracen-2-yl]-1-methyl-pyrrolidine-2-carboxamide
SMILES	c1c(c(c2c(c1F)CC3C(=C(C4(C(=O)C(=C(C(C4C3)N(C)C)O)C(=O)N)O)O)C2=O)O)NC(=O)C5CCCN5C
Canonical_SMILES	CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(F)cc(c(c3C(=O)C1=C2O)O)NC(=O)[C@@H]1CCCN1C)O)O)C
InChI	1/C27H31FN4O8/c1-31(2)19-12-8-10-7-11-13(28)9-14(30-26(39)15-5-4-6-32(15)3)20(33)17(11)21(34)16(10)23(36)27(12,40)24(37)18(22(19)35)25(29)38/h9-10,12,15,19,33,35-36,40H,4-8H2,1-3H3,(H2,29,38)(H,30,39)/f/h30H,29H2
InChI_3D	1S/C27H31FN4O8/c1-31(2)19-12-8-10-7-11-13(28)9-14(30-26(39)15-5-4-6-32(15)3)20(33)17(11)21(34)16(10)23(36)27(12,40)24(37)18(22(19)35)25(29)38/h9-10,12,15,19,33,35-36,40H,4-8H2,1-3H3,(H2,29,38)(H,30,39)/t10-,12-,15-,19-,27-/m0/s1
AuxInfo	1/1/N:26,27,25,16,17,19,15,18,1,20,3,23,6,4,22,9,2,8,21,5,7,10,11,12,13,14,24,40,29,30,31,28,36,32,37,38,33,34,35,39/E:(1,2)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;d2s4;s1d3;s2;;s7;d8;d9;s8;s8;;s3;;s16;;s16;s9s15s18;s10;s14s17;s18s21;s11s12s23;;;;s19s22s25;s13;s4s14;s21s26s27;d7;d12;d13;d14;s5;s10;s11;s24;s6;s1;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s29;s30;s36;s37;s38;s39;/rC:4.7418,-.5773,0;4.943,-2.5744,0;5.7576,-1.9848,0;3.9264,-1.1658,0;4.0307,-2.1609,0;5.6615,-.9839,0;5.0457,-3.5691,0;7.9886,-6.8089,0;5.9592,-3.9827,0;8.8091,-6.2227,0;6.0612,-4.9801,0;7.0725,-6.389,0;8.0837,-7.8044,0;2.9108,.2372,0;6.675,-2.39,0;;1.0015,0,0;7.6955,-3.7996,0;-.3065,.9518,0;6.7764,-3.3926,0;8.7137,-5.2168,0;1.3133,.9518,0;7.7963,-4.8047,0;6.9757,-5.3908,0;.4993,2.5426,0;11.0241,-4.528,0;10.8897,-6.2549,0;.5008,1.5426,0;7.2691,-8.3845,0;3.0136,-.7575,0;10.4584,-5.3526,0;4.2343,-4.1536,0;6.2579,-6.9691,0;8.9933,-8.2197,0;3.7208,.8236,0;3.2196,-2.7458,0;9.7189,-6.6377,0;5.2504,-5.5654,0;6.8768,-4.3957,0;6.4724,-.3986,0;4.6897,-.08,0;6.7956,-1.9048,0;7.1737,-2.4257,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;7.8167,-3.3145,0;8.1942,-3.8358,0;-.7634,.7487,0;-.5571,1.3845,0;6.3203,-3.1876,0;8.8374,-4.7324,0;1.5638,1.3845,0;7.8457,-5.3022,0;.9993,2.5434,0;-.0007,2.5418,0;.4985,3.0426,0;10.6118,-4.2452,0;11.4364,-4.8109,0;11.307,-4.1157,0;11.3408,-6.0392,0;10.4386,-6.4705,0;11.1053,-6.706,0;7.3167,-8.8822,0;6.8143,-8.1768,0;2.6085,-1.0507,0;3.2701,-3.2433,0;9.7667,-7.1354,0;4.7942,-5.3607,0;6.4212,-4.1897,0;
Duplicates	DB15040_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15040_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15040_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15040_p0_t0.sdf