CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13050_p7 (10812)

Formula C₃₈H₅₃N₆O₂

MW 625.88

InChIKey RBKASMJPSJDQKY-DQPICFDFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 99

Number_Heavy_Atoms 46

Number_Rings 8

Number_Bonds 106

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.57

logP 5.8054

PSA 74.08

MR 199.488

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.93391

PM7_Total_Energy_ev -7083.82438

PM7_Electronic_Energy_ev -80437.69704

PM7_Dipole_Debye 8.14564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.328

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 636.55

PM7_COSMO_Volue_cubic_ang 800.44

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 10.328

PM7_Energy_Gap_ev 6.594

PM7_Global_Hardness_ev 3.297

PM7_Global_Softness_ev 0.3033060357901122

PM7_Chemical_Potential_ev -7.031

PM7_Electronigativity_ev 7.031

PM7_Back_Donation_Energy_ev -0.82425

PM7_Electrophilicity_ev 7.496961025174401

OPENEYE_Name (8~{S},10~{S},13~{S},14~{S},16~{R},17~{S})-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-ium-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

SMILES c1c(nc(nc1N2CC[NH+](CC2)CC(=O)C3C(CC4C3(CC=C5C4CCC6=CC(=O)C=CC65C)C)C)N7CCCC7)N8CCCC8

Canonical_SMILES O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C[NH+]1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)C)C)C

InChI 1/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/p+1/fC38H53N6O2/h41H/q+1

InChI_3D 1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/p+1/t26-,29-,31+,35-,37+,38+/m1/s1

AuxInfo 1/1/N:35,36,37,16,17,18,19,14,15,5,8,7,13,21,22,23,24,27,28,25,26,20,6,1,38,32,9,11,29,10,31,12,2,3,30,4,33,34,39,40,44,41,42,43,45,46/E:(4,5)(6,7)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;;d6;d8;s5s6;;s8;s9;s14;;s16;;s18;;s16;s17;s18;s19;;;s25;s26;s10s15;s12;s20s29;s20s30;s7s9s10;s13s30s31;s32;s33;s34;s12;s2d4;d3s4;s2s21s22;s3s25s26;s4s23s24;s27s28s38;d11;d12;s1;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s44;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;7.6398,-7.3489,0;7.3455,-9.0596,0;6.6498,-7.1725,0;4.6797,-6.8266,0;6.3578,-8.8933,0;5.0239,-7.7732,0;7.9877,-8.2924,0;2.6391,-5.611,0;3.6819,-6.6572,0;5.7173,-9.6611,0;4.7266,-9.4922,0;-1.9546,2.7061,0;-2.4542,1.8381,0;4.1901,1.8332,0;3.6932,2.7027,0;1.7512,-8.9864,0;-.9768,2.497,0;-1.7848,1.0931,0;3.5158,1.0948,0;2.7121,2.5012,0;1.7348,-1.9952,0;0,-1.9952,0;1.7348,-3.0003,0;0,-3.0003,0;4.378,-8.5498,0;2.0437,-7.2566,0;3.3866,-8.381,0;1.4006,-8.0391,0;6.0112,-7.9493,0;3.036,-7.4338,0;.2643,-6.7082,0;5.406,-6.3073,0;2.3945,-8.2009,0;1.9949,-4.8462,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,-3.5078,0;8.9729,-8.4634,0;3.6236,-5.4355,0;-.4327,-.2506,0;7.9608,-6.9655,0;7.5186,-9.5287,0;6.4769,-6.7034,0;4.9999,-6.4426,0;3.8502,-6.1863,0;3.2476,-6.4093,0;5.5485,-10.1318,0;6.1512,-9.9095,0;4.2347,-9.5817,0;4.7293,-9.9922,0;-2.4115,2.9093,0;-1.7999,3.1816,0;-2.7889,1.4666,0;-2.8589,2.1318,0;4.5961,2.1249,0;4.5223,1.4595,0;3.5415,3.1792,0;4.151,2.9037,0;1.2823,-9.16,0;1.9248,-9.4553,0;-.9249,2.9943,0;-.4768,2.4984,0;-1.5347,.6602,0;-2.1894,.7994,0;3.9188,.7989,0;3.2645,.6626,0;2.2121,2.5039,0;2.6629,2.9987,0;1.9049,-1.525,0;2.2273,-2.0816,0;-.4925,-2.0816,0;-.1701,-1.525,0;2.227,-2.9125,0;1.9076,-3.4695,0;-.1728,-3.4695,0;-.4922,-2.9125,0;4.2046,-8.0809,0;1.6092,-7.0092,0;3.433,-8.8789,0;.9694,-8.2921,0;-.116,-7.0329,0;.6445,-6.3836,0;-.0604,-6.328,0;5.8752,-6.1344,0;4.9369,-6.4802,0;5.2331,-5.8381,0;2.0109,-7.8801,0;2.778,-8.5217,0;2.0737,-8.5845,0;1.6125,-5.1683,0;2.3773,-4.5241,0;.5453,-3.8902,0;

Duplicates DB13050_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p7.sdf

Formula	C₃₈H₅₃N₆O₂
MW	625.88
InChIKey	RBKASMJPSJDQKY-DQPICFDFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	99
Number_Heavy_Atoms	46
Number_Rings	8
Number_Bonds	106
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.57
logP	5.8054
PSA	74.08
MR	199.488
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.93391
PM7_Total_Energy_ev	-7083.82438
PM7_Electronic_Energy_ev	-80437.69704
PM7_Dipole_Debye	8.14564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.328
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	636.55
PM7_COSMO_Volue_cubic_ang	800.44
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	10.328
PM7_Energy_Gap_ev	6.594
PM7_Global_Hardness_ev	3.297
PM7_Global_Softness_ev	0.3033060357901122
PM7_Chemical_Potential_ev	-7.031
PM7_Electronigativity_ev	7.031
PM7_Back_Donation_Energy_ev	-0.82425
PM7_Electrophilicity_ev	7.496961025174401
OPENEYE_Name	(8~{S},10~{S},13~{S},14~{S},16~{R},17~{S})-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-ium-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES	c1c(nc(nc1N2CC[NH+](CC2)CC(=O)C3C(CC4C3(CC=C5C4CCC6=CC(=O)C=CC65C)C)C)N7CCCC7)N8CCCC8
Canonical_SMILES	O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1C[C@H]([C@@H]2C(=O)C[NH+]1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)C)C)C
InChI	1/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/p+1/fC38H53N6O2/h41H/q+1
InChI_3D	1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/p+1/t26-,29-,31+,35-,37+,38+/m1/s1
AuxInfo	1/1/N:35,36,37,16,17,18,19,14,15,5,8,7,13,21,22,23,24,27,28,25,26,20,6,1,38,32,9,11,29,10,31,12,2,3,30,4,33,34,39,40,44,41,42,43,45,46/E:(4,5)(6,7)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;;d6;d8;s5s6;;s8;s9;s14;;s16;;s18;;s16;s17;s18;s19;;;s25;s26;s10s15;s12;s20s29;s20s30;s7s9s10;s13s30s31;s32;s33;s34;s12;s2d4;d3s4;s2s21s22;s3s25s26;s4s23s24;s27s28s38;d11;d12;s1;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s44;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;7.6398,-7.3489,0;7.3455,-9.0596,0;6.6498,-7.1725,0;4.6797,-6.8266,0;6.3578,-8.8933,0;5.0239,-7.7732,0;7.9877,-8.2924,0;2.6391,-5.611,0;3.6819,-6.6572,0;5.7173,-9.6611,0;4.7266,-9.4922,0;-1.9546,2.7061,0;-2.4542,1.8381,0;4.1901,1.8332,0;3.6932,2.7027,0;1.7512,-8.9864,0;-.9768,2.497,0;-1.7848,1.0931,0;3.5158,1.0948,0;2.7121,2.5012,0;1.7348,-1.9952,0;0,-1.9952,0;1.7348,-3.0003,0;0,-3.0003,0;4.378,-8.5498,0;2.0437,-7.2566,0;3.3866,-8.381,0;1.4006,-8.0391,0;6.0112,-7.9493,0;3.036,-7.4338,0;.2643,-6.7082,0;5.406,-6.3073,0;2.3945,-8.2009,0;1.9949,-4.8462,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,-3.5078,0;8.9729,-8.4634,0;3.6236,-5.4355,0;-.4327,-.2506,0;7.9608,-6.9655,0;7.5186,-9.5287,0;6.4769,-6.7034,0;4.9999,-6.4426,0;3.8502,-6.1863,0;3.2476,-6.4093,0;5.5485,-10.1318,0;6.1512,-9.9095,0;4.2347,-9.5817,0;4.7293,-9.9922,0;-2.4115,2.9093,0;-1.7999,3.1816,0;-2.7889,1.4666,0;-2.8589,2.1318,0;4.5961,2.1249,0;4.5223,1.4595,0;3.5415,3.1792,0;4.151,2.9037,0;1.2823,-9.16,0;1.9248,-9.4553,0;-.9249,2.9943,0;-.4768,2.4984,0;-1.5347,.6602,0;-2.1894,.7994,0;3.9188,.7989,0;3.2645,.6626,0;2.2121,2.5039,0;2.6629,2.9987,0;1.9049,-1.525,0;2.2273,-2.0816,0;-.4925,-2.0816,0;-.1701,-1.525,0;2.227,-2.9125,0;1.9076,-3.4695,0;-.1728,-3.4695,0;-.4922,-2.9125,0;4.2046,-8.0809,0;1.6092,-7.0092,0;3.433,-8.8789,0;.9694,-8.2921,0;-.116,-7.0329,0;.6445,-6.3836,0;-.0604,-6.328,0;5.8752,-6.1344,0;4.9369,-6.4802,0;5.2331,-5.8381,0;2.0109,-7.8801,0;2.778,-8.5217,0;2.0737,-8.5845,0;1.6125,-5.1683,0;2.3773,-4.5241,0;.5453,-3.8902,0;
Duplicates	DB13050_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p7.sdf