CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12833_p0_t1 (10605)

Formula C₂₁H₃₀N₅O₂

MW 384.5

InChIKey XCISMQWGDMQWLH-GAPXQPCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 2.8735

PSA 78.85

MR 116.62

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.85043

PM7_Total_Energy_ev -4497.47346

PM7_Electronic_Energy_ev -37560.70253

PM7_Dipole_Debye 12.21159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.963

PM7_LUMO_Energy_ev -3.868

PM7_COSMO_Area_square_ang 417.95

PM7_COSMO_Volue_cubic_ang 471.35

PM7_Electron_Affinity_ev 3.868

PM7_Ionization_Energy_ev 9.963

PM7_Energy_Gap_ev 6.095

PM7_Global_Hardness_ev 3.0475

PM7_Global_Softness_ev 0.3281378178835111

PM7_Chemical_Potential_ev -6.9155

PM7_Electronigativity_ev 6.9155

PM7_Back_Donation_Energy_ev -0.761875

PM7_Electrophilicity_ev 7.846454511894996

OPENEYE_Name (1~{S},7~{R})-4-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5-diene-3,5-diol

SMILES c1cnc(nc1)N2CC[NH+](CC2)CCCCn3c(c4c(c3O)C5CCC4C5)O

Canonical_SMILES Oc1c2[C@@H]3CC[C@H](c2c(n1CCCC[NH+]1CCN(CC1)c1ncccn1)O)C3

InChI 1/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-16,27-28H,1-2,4-5,8-14H2/p+1/fC21H30N5O2/h24H/q+1

InChI_3D 1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-16,27-28H,1-2,4-5,8-14H2/p+1/t15-,16+

AuxInfo 1/1/N:19,18,1,9,10,2,3,21,20,14,15,12,13,11,16,17,4,5,6,7,8,22,23,26,25,24,27,28/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(27,28)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;d4;d5;;;s9;;;;s12;s13;s4s9s11;s5s10s11;;s18;s18;s19;s2d8;d3s8;s6s7s20;s8s12s13;s14s15s21;s6;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;/rC:9.5747,-3.2731,0;8.6288,-3.613,0;9.7497,-2.2886,0;-1.5469,-.4983,0;-1.5474,.5076,0;-.5982,-.8144,0;-.5899,.8205,0;8.0422,-1.9804,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.9659,-.0171,0;6.3396,-1.6702,0;7.464,-.3492,0;5.5742,-1.0188,0;6.6986,.3023,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;2,-.0102,0;3,-.0153,0;1,-.0051,0;3.9999,-.0204,0;7.8579,-2.9683,0;8.9881,-1.6405,0;;7.2807,-1.3322,0;5.7499,-.0293,0;-.2952,-1.7674,0;-.2793,1.771,0;9.9569,-3.5956,0;8.5414,-4.1053,0;10.2203,-2.1195,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-3.3513,-.3357,0;-3.3524,.3001,0;6.5873,-2.1045,0;5.9546,-1.9893,0;7.7174,.0818,0;7.9323,-.5243,0;5.322,-1.4505,0;5.1049,-.8463,0;6.4533,.738,0;7.0845,.6202,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.9974,-.5102,0;2.0025,.4898,0;3.0025,.4847,0;2.9974,-.5153,0;.9974,-.5051,0;1.0025,.4949,0;4.0025,.4796,0;3.9974,-.5204,0;5.6675,.4639,0;.1932,-1.8744,0;-.6133,2.1432,0;

Duplicates DB12833_p0_t1;DB12833_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12833_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12833_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12833_p0_t1.sdf

Formula	C₂₁H₃₀N₅O₂
MW	384.5
InChIKey	XCISMQWGDMQWLH-GAPXQPCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	2.8735
PSA	78.85
MR	116.62
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.85043
PM7_Total_Energy_ev	-4497.47346
PM7_Electronic_Energy_ev	-37560.70253
PM7_Dipole_Debye	12.21159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.963
PM7_LUMO_Energy_ev	-3.868
PM7_COSMO_Area_square_ang	417.95
PM7_COSMO_Volue_cubic_ang	471.35
PM7_Electron_Affinity_ev	3.868
PM7_Ionization_Energy_ev	9.963
PM7_Energy_Gap_ev	6.095
PM7_Global_Hardness_ev	3.0475
PM7_Global_Softness_ev	0.3281378178835111
PM7_Chemical_Potential_ev	-6.9155
PM7_Electronigativity_ev	6.9155
PM7_Back_Donation_Energy_ev	-0.761875
PM7_Electrophilicity_ev	7.846454511894996
OPENEYE_Name	(1~{S},7~{R})-4-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5-diene-3,5-diol
SMILES	c1cnc(nc1)N2CC[NH+](CC2)CCCCn3c(c4c(c3O)C5CCC4C5)O
Canonical_SMILES	Oc1c2[C@@H]3CC[C@H](c2c(n1CCCC[NH+]1CCN(CC1)c1ncccn1)O)C3
InChI	1/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-16,27-28H,1-2,4-5,8-14H2/p+1/fC21H30N5O2/h24H/q+1
InChI_3D	1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-16,27-28H,1-2,4-5,8-14H2/p+1/t15-,16+
AuxInfo	1/1/N:19,18,1,9,10,2,3,21,20,14,15,12,13,11,16,17,4,5,6,7,8,22,23,26,25,24,27,28/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)(19,20)(22,23)(27,28)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;d4;d5;;;s9;;;;s12;s13;s4s9s11;s5s10s11;;s18;s18;s19;s2d8;d3s8;s6s7s20;s8s12s13;s14s15s21;s6;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;/rC:9.5747,-3.2731,0;8.6288,-3.613,0;9.7497,-2.2886,0;-1.5469,-.4983,0;-1.5474,.5076,0;-.5982,-.8144,0;-.5899,.8205,0;8.0422,-1.9804,0;-3.2852,-.4992,0;-3.2856,.5069,0;-2.9659,-.0171,0;6.3396,-1.6702,0;7.464,-.3492,0;5.5742,-1.0188,0;6.6986,.3023,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;2,-.0102,0;3,-.0153,0;1,-.0051,0;3.9999,-.0204,0;7.8579,-2.9683,0;8.9881,-1.6405,0;;7.2807,-1.3322,0;5.7499,-.0293,0;-.2952,-1.7674,0;-.2793,1.771,0;9.9569,-3.5956,0;8.5414,-4.1053,0;10.2203,-2.1195,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;-3.3513,-.3357,0;-3.3524,.3001,0;6.5873,-2.1045,0;5.9546,-1.9893,0;7.7174,.0818,0;7.9323,-.5243,0;5.322,-1.4505,0;5.1049,-.8463,0;6.4533,.738,0;7.0845,.6202,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;1.9974,-.5102,0;2.0025,.4898,0;3.0025,.4847,0;2.9974,-.5153,0;.9974,-.5051,0;1.0025,.4949,0;4.0025,.4796,0;3.9974,-.5204,0;5.6675,.4639,0;.1932,-1.8744,0;-.6133,2.1432,0;
Duplicates	DB12833_p0_t1;DB12833_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12833_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12833_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12833_p0_t1.sdf