CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15490 (12493)

Formula C₂₅H₃₅N₃O₂

MW 409.57

InChIKey HARRKNSQXBRBGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 4.34368

PSA 78.91

MR 117.028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.43928

PM7_Total_Energy_ev -4692.18681

PM7_Electronic_Energy_ev -45003.80289

PM7_Dipole_Debye 6.23387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.087

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 419.7

PM7_COSMO_Volue_cubic_ang 532.05

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 10.087

PM7_Energy_Gap_ev 9.824

PM7_Global_Hardness_ev 4.912

PM7_Global_Softness_ev 0.20358306188925082

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -1.228

PM7_Electrophilicity_ev 2.726040818403909

OPENEYE_Name 1-[2-[(3~{R},5~{R},8~{R},9~{R},10~{S},13~{S},14~{S},17~{S})-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl]pyrazole-4-carbonitrile

SMILES C(#N)c1cnn(c1)CC(=O)C2CCC3C2(CCC4C3CCC5C4CCC(C5)(C)O)C

Canonical_SMILES N#Cc1cnn(c1)CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@@H]1CC[C@@](C2)(C)O

InChI 1/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3

InChI_3D 1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1

AuxInfo 1/0/N:24,23,8,9,7,6,11,10,13,12,14,1,2,3,25,4,16,19,18,17,20,15,5,22,21,26,27,28,29,30/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2d3;;;s6;;s8;;;s10;s11;;s5s6;s8s14;s9;s10s17;s11s16s18;s7s17;s12s15s20;s13s14;s21;s22;s5;t1;d2;s3s25s27;d5;s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:-.5888,-.8082,0;-.3065,.9518,0;1.0015,0,0;;3.2163,1.5672,0;4.5227,2.9015,0;5.3199,3.5218,0;4.7657,7.5065,0;4.9038,6.511,0;2.3767,5.6615,0;2.1117,7.6441,0;2.5164,4.6591,0;1.9809,8.6412,0;3.7006,8.8771,0;3.5825,3.2784,0;3.8403,7.8853,0;4.1106,5.8942,0;3.1752,6.2755,0;3.045,7.2698,0;4.249,4.8981,0;3.4519,4.2779,0;2.7753,9.2577,0;4.3769,3.8979,0;3.7105,10.7369,0;2.2648,1.2595,0;-1.1777,-1.6165,0;.5008,1.5426,0;1.3133,.9518,0;3.9585,.897,0;1.4798,10.4342,0;-.7821,1.1061,0;1.2949,-.4049,0;4.2582,2.4772,0;4.8941,2.5668,0;5.6269,3.1272,0;5.7145,3.8289,0;5.2653,7.4877,0;4.8714,7.9952,0;5.1376,6.0691,0;5.3796,6.6646,0;2.1444,6.1043,0;1.9006,5.5086,0;1.6121,7.6642,0;2.0071,7.1552,0;2.0168,4.6775,0;2.4113,4.1703,0;1.7484,9.0839,0;1.5042,8.4901,0;4.2003,8.8587,0;3.8065,9.3658,0;3.0829,3.2986,0;3.3771,8.0736,0;3.7159,5.5873,0;3.5712,6.5808,0;3.5073,7.0793,0;4.7096,5.0926,0;4.5669,4.3604,0;4.1869,3.4354,0;4.8394,3.7079,0;3.2878,11.004,0;4.1331,10.4697,0;3.9776,11.1595,0;2.4186,.7837,0;2.1109,1.7352,0;1.5859,10.9228,0;

Duplicates DB15490

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15490.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15490.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15490.sdf

Formula	C₂₅H₃₅N₃O₂
MW	409.57
InChIKey	HARRKNSQXBRBGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	4.34368
PSA	78.91
MR	117.028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.43928
PM7_Total_Energy_ev	-4692.18681
PM7_Electronic_Energy_ev	-45003.80289
PM7_Dipole_Debye	6.23387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.087
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	419.7
PM7_COSMO_Volue_cubic_ang	532.05
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	10.087
PM7_Energy_Gap_ev	9.824
PM7_Global_Hardness_ev	4.912
PM7_Global_Softness_ev	0.20358306188925082
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-1.228
PM7_Electrophilicity_ev	2.726040818403909
OPENEYE_Name	1-[2-[(3~{R},5~{R},8~{R},9~{R},10~{S},13~{S},14~{S},17~{S})-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl]pyrazole-4-carbonitrile
SMILES	C(#N)c1cnn(c1)CC(=O)C2CCC3C2(CCC4C3CCC5C4CCC(C5)(C)O)C
Canonical_SMILES	N#Cc1cnn(c1)CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@@H]1CC[C@@](C2)(C)O
InChI	1/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3
InChI_3D	1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1
AuxInfo	1/0/N:24,23,8,9,7,6,11,10,13,12,14,1,2,3,25,4,16,19,18,17,20,15,5,22,21,26,27,28,29,30/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2d3;;;s6;;s8;;;s10;s11;;s5s6;s8s14;s9;s10s17;s11s16s18;s7s17;s12s15s20;s13s14;s21;s22;s5;t1;d2;s3s25s27;d5;s22;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s30;/rC:-.5888,-.8082,0;-.3065,.9518,0;1.0015,0,0;;3.2163,1.5672,0;4.5227,2.9015,0;5.3199,3.5218,0;4.7657,7.5065,0;4.9038,6.511,0;2.3767,5.6615,0;2.1117,7.6441,0;2.5164,4.6591,0;1.9809,8.6412,0;3.7006,8.8771,0;3.5825,3.2784,0;3.8403,7.8853,0;4.1106,5.8942,0;3.1752,6.2755,0;3.045,7.2698,0;4.249,4.8981,0;3.4519,4.2779,0;2.7753,9.2577,0;4.3769,3.8979,0;3.7105,10.7369,0;2.2648,1.2595,0;-1.1777,-1.6165,0;.5008,1.5426,0;1.3133,.9518,0;3.9585,.897,0;1.4798,10.4342,0;-.7821,1.1061,0;1.2949,-.4049,0;4.2582,2.4772,0;4.8941,2.5668,0;5.6269,3.1272,0;5.7145,3.8289,0;5.2653,7.4877,0;4.8714,7.9952,0;5.1376,6.0691,0;5.3796,6.6646,0;2.1444,6.1043,0;1.9006,5.5086,0;1.6121,7.6642,0;2.0071,7.1552,0;2.0168,4.6775,0;2.4113,4.1703,0;1.7484,9.0839,0;1.5042,8.4901,0;4.2003,8.8587,0;3.8065,9.3658,0;3.0829,3.2986,0;3.3771,8.0736,0;3.7159,5.5873,0;3.5712,6.5808,0;3.5073,7.0793,0;4.7096,5.0926,0;4.5669,4.3604,0;4.1869,3.4354,0;4.8394,3.7079,0;3.2878,11.004,0;4.1331,10.4697,0;3.9776,11.1595,0;2.4186,.7837,0;2.1109,1.7352,0;1.5859,10.9228,0;
Duplicates	DB15490
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15490.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15490.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15490.sdf