CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13050_p0 (10811)

Formula C₃₈H₅₂N₆O₂

MW 624.87

InChIKey RBKASMJPSJDQKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 46

Number_Rings 8

Number_Bonds 105

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.57

logP 5.5912

PSA 72.88

MR 198.525

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.93173

PM7_Total_Energy_ev -7076.2859

PM7_Electronic_Energy_ev -79912.59074

PM7_Dipole_Debye 2.82263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.01

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 633.26

PM7_COSMO_Volue_cubic_ang 793.43

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 8.01

PM7_Energy_Gap_ev 7.491

PM7_Global_Hardness_ev 3.7455

PM7_Global_Softness_ev 0.2669870511280203

PM7_Chemical_Potential_ev -4.2645

PM7_Electronigativity_ev 4.2645

PM7_Back_Donation_Energy_ev -0.936375

PM7_Electrophilicity_ev 2.4277079495394474

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-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

SMILES c1c(nc(nc1N2CCN(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)CN1CCN(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

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/t26-,29-,31+,35-,37+,38+/m1/s1

AuxInfo 1/0/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)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.5723,-10.0587,0;2.2451,-11.1774,0;2.9288,-9.286,0;1.6449,-7.7521,0;1.5968,-10.4139,0;1.2983,-8.6979,0;3.2305,-11.0044,0;.8674,-5.5078,0;.9909,-6.9797,0;.6122,-10.5885,0;-.0366,-9.821,0;-1.9546,2.7061,0;-2.4542,1.8381,0;4.1901,1.8332,0;3.6932,2.7027,0;-1.9863,-7.5173,0;-.9768,2.497,0;-1.7848,1.0931,0;3.5158,1.0948,0;2.7121,2.5012,0;0,-1.9952,0;1.7348,-1.9952,0;0,-3.0003,0;1.7348,-3.0003,0;.3039,-8.8757,0;-.6481,-6.3828,0;-.3455,-8.1079,0;-1.6441,-6.5669,0;1.9399,-9.4686,0;-.0034,-7.1576,0;-1.6558,-4.8169,0;2.535,-7.8229,0;-.9883,-7.3309,0;.8674,-4.5078,0;.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;3.8739,-11.77,0;1.7334,-6.0078,0;-.4327,-.2506,0;4.0648,-9.9722,0;2.0753,-11.6477,0;3.0987,-8.8158,0;2.1372,-7.6648,0;1.423,-6.7281,0;.8185,-6.5104,0;.1799,-10.8397,0;.7841,-11.058,0;-.4705,-9.5725,0;-.3566,-10.2052,0;-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;-2.4567,-7.3479,0;-2.1556,-7.9877,0;-.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;-.1701,-1.525,0;-.4925,-2.0816,0;2.2273,-2.0816,0;1.9049,-1.525,0;-.4922,-2.9125,0;-.1728,-3.4695,0;1.9076,-3.4695,0;2.227,-2.9125,0;.4734,-8.4053,0;-.8211,-5.9137,0;-.6308,-8.5185,0;-2.137,-6.4826,0;-2.1558,-4.8203,0;-1.1558,-4.8136,0;-1.6591,-4.3169,0;3.0052,-7.9929,0;2.0648,-7.6529,0;2.705,-7.3527,0;-1.075,-6.8385,0;-.9016,-7.8234,0;-1.4807,-7.4176,0;1.3674,-4.5078,0;.3674,-4.5078,0;

Duplicates DB13050_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p0.sdf

Formula	C₃₈H₅₂N₆O₂
MW	624.87
InChIKey	RBKASMJPSJDQKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	46
Number_Rings	8
Number_Bonds	105
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.57
logP	5.5912
PSA	72.88
MR	198.525
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.93173
PM7_Total_Energy_ev	-7076.2859
PM7_Electronic_Energy_ev	-79912.59074
PM7_Dipole_Debye	2.82263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.01
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	633.26
PM7_COSMO_Volue_cubic_ang	793.43
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	8.01
PM7_Energy_Gap_ev	7.491
PM7_Global_Hardness_ev	3.7455
PM7_Global_Softness_ev	0.2669870511280203
PM7_Chemical_Potential_ev	-4.2645
PM7_Electronigativity_ev	4.2645
PM7_Back_Donation_Energy_ev	-0.936375
PM7_Electrophilicity_ev	2.4277079495394474
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-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES	c1c(nc(nc1N2CCN(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)CN1CCN(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
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/t26-,29-,31+,35-,37+,38+/m1/s1
AuxInfo	1/0/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)/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.5723,-10.0587,0;2.2451,-11.1774,0;2.9288,-9.286,0;1.6449,-7.7521,0;1.5968,-10.4139,0;1.2983,-8.6979,0;3.2305,-11.0044,0;.8674,-5.5078,0;.9909,-6.9797,0;.6122,-10.5885,0;-.0366,-9.821,0;-1.9546,2.7061,0;-2.4542,1.8381,0;4.1901,1.8332,0;3.6932,2.7027,0;-1.9863,-7.5173,0;-.9768,2.497,0;-1.7848,1.0931,0;3.5158,1.0948,0;2.7121,2.5012,0;0,-1.9952,0;1.7348,-1.9952,0;0,-3.0003,0;1.7348,-3.0003,0;.3039,-8.8757,0;-.6481,-6.3828,0;-.3455,-8.1079,0;-1.6441,-6.5669,0;1.9399,-9.4686,0;-.0034,-7.1576,0;-1.6558,-4.8169,0;2.535,-7.8229,0;-.9883,-7.3309,0;.8674,-4.5078,0;.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;3.8739,-11.77,0;1.7334,-6.0078,0;-.4327,-.2506,0;4.0648,-9.9722,0;2.0753,-11.6477,0;3.0987,-8.8158,0;2.1372,-7.6648,0;1.423,-6.7281,0;.8185,-6.5104,0;.1799,-10.8397,0;.7841,-11.058,0;-.4705,-9.5725,0;-.3566,-10.2052,0;-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;-2.4567,-7.3479,0;-2.1556,-7.9877,0;-.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;-.1701,-1.525,0;-.4925,-2.0816,0;2.2273,-2.0816,0;1.9049,-1.525,0;-.4922,-2.9125,0;-.1728,-3.4695,0;1.9076,-3.4695,0;2.227,-2.9125,0;.4734,-8.4053,0;-.8211,-5.9137,0;-.6308,-8.5185,0;-2.137,-6.4826,0;-2.1558,-4.8203,0;-1.1558,-4.8136,0;-1.6591,-4.3169,0;3.0052,-7.9929,0;2.0648,-7.6529,0;2.705,-7.3527,0;-1.075,-6.8385,0;-.9016,-7.8234,0;-1.4807,-7.4176,0;1.3674,-4.5078,0;.3674,-4.5078,0;
Duplicates	DB13050_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13050_p0.sdf