CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16009_p7 (12725)

Formula C₂₃H₃₀N₇O₃

MW 452.54

InChIKey PWPNYABQEOGNNC-NHYQSVLONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.9319

PSA 131.09

MR 130.241

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.80874

PM7_Total_Energy_ev -5412.65411

PM7_Electronic_Energy_ev -50212.84912

PM7_Dipole_Debye 14.33091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.858

PM7_LUMO_Energy_ev -3.102

PM7_COSMO_Area_square_ang 454.56

PM7_COSMO_Volue_cubic_ang 542.81

PM7_Electron_Affinity_ev 3.102

PM7_Ionization_Energy_ev 10.858

PM7_Energy_Gap_ev 7.756

PM7_Global_Hardness_ev 3.878

PM7_Global_Softness_ev 0.25786487880350695

PM7_Chemical_Potential_ev -6.98

PM7_Electronigativity_ev 6.98

PM7_Back_Donation_Energy_ev -0.9695

PM7_Electrophilicity_ev 6.28164002062919

OPENEYE_Name [4-[[3-(dimethylcarbamoyloxy)phenyl]carbamoyl]-1-(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]methylammonium

SMILES c1cc(cc(c1)OC(=O)N(C)C)NC(=O)C2(CCN(CC2)c3c4c(c[nH]c4ncn3)C)C[NH3+]

Canonical_SMILES [NH3+]CC1(CCN(CC1)c1ncnc2c1c(C)c[nH]2)C(=O)Nc1cccc(c1)OC(=O)N(C)C

InChI 1/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)/p+1/fC23H30N7O3/h24-25,28H/q+1

InChI_3D 1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)/p+1

AuxInfo 1/1/N:20,21,22,1,2,3,15,16,17,18,4,5,23,6,8,9,10,7,11,12,13,14,19,28,26,24,25,29,30,27,31,32,33/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s7;s2d4;d3s4;d7;s7;;;;;s15;s16;s13s15s16;s8;;;s19;d6s11;s6d12;s5s11;s12s17s18;s23;s9s13;s14s21s22;d13;d14;s10s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s28;s28;s29;s28;/rC:-3.0641,8.1394,0;-2.4254,7.3699,0;-4.0545,7.9672,0;-3.7573,6.2578,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;-2.767,6.43,0;-4.4061,7.0256,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.4678,4.724,0;-6.0322,7.6219,0;-.9583,3.4598,0;-2.6933,3.4598,0;-.9583,2.4546,0;-2.6933,2.4546,0;-1.8258,3.9573,0;.309,.951,0;-7.6584,8.2182,0;-7.3618,6.5118,0;-.7022,5.299,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-.0602,6.0656,0;-2.1249,5.6633,0;-7.0175,7.4506,0;-3.4528,4.5513,0;-5.6879,8.5608,0;-5.3913,6.8543,0;-2.8913,8.6085,0;-1.9328,7.4555,0;-4.3738,8.3519,0;-3.9281,5.7879,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.93,0;-.4658,3.3735,0;-3.1858,3.3735,0;-2.8634,3.93,0;-.4661,2.5424,0;-.7854,1.9854,0;-2.8662,1.9854,0;-3.1855,2.5424,0;-.1665,1.1056,0;.7846,.7965,0;.4636,1.4266,0;-7.2746,8.5387,0;-8.0422,7.8978,0;-7.9789,8.602,0;-7.8312,6.6839,0;-6.8923,6.3396,0;-7.5339,6.0423,0;-1.0856,5.62,0;-.3189,4.9779,0;.1545,-2.1049,0;-.4435,6.3867,0;.3232,5.7446,0;-1.6324,5.7497,0;.2609,6.449,0;

Duplicates DB16009_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p7.sdf

Formula	C₂₃H₃₀N₇O₃
MW	452.54
InChIKey	PWPNYABQEOGNNC-NHYQSVLONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.9319
PSA	131.09
MR	130.241
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.80874
PM7_Total_Energy_ev	-5412.65411
PM7_Electronic_Energy_ev	-50212.84912
PM7_Dipole_Debye	14.33091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.858
PM7_LUMO_Energy_ev	-3.102
PM7_COSMO_Area_square_ang	454.56
PM7_COSMO_Volue_cubic_ang	542.81
PM7_Electron_Affinity_ev	3.102
PM7_Ionization_Energy_ev	10.858
PM7_Energy_Gap_ev	7.756
PM7_Global_Hardness_ev	3.878
PM7_Global_Softness_ev	0.25786487880350695
PM7_Chemical_Potential_ev	-6.98
PM7_Electronigativity_ev	6.98
PM7_Back_Donation_Energy_ev	-0.9695
PM7_Electrophilicity_ev	6.28164002062919
OPENEYE_Name	[4-[[3-(dimethylcarbamoyloxy)phenyl]carbamoyl]-1-(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-4-piperidyl]methylammonium
SMILES	c1cc(cc(c1)OC(=O)N(C)C)NC(=O)C2(CCN(CC2)c3c4c(c[nH]c4ncn3)C)C[NH3+]
Canonical_SMILES	[NH3+]CC1(CCN(CC1)c1ncnc2c1c(C)c[nH]2)C(=O)Nc1cccc(c1)OC(=O)N(C)C
InChI	1/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)/p+1/fC23H30N7O3/h24-25,28H/q+1
InChI_3D	1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)/p+1
AuxInfo	1/1/N:20,21,22,1,2,3,15,16,17,18,4,5,23,6,8,9,10,7,11,12,13,14,19,28,26,24,25,29,30,27,31,32,33/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s7;s2d4;d3s4;d7;s7;;;;;s15;s16;s13s15s16;s8;;;s19;d6s11;s6d12;s5s11;s12s17s18;s23;s9s13;s14s21s22;d13;d14;s10s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s28;s28;s29;s28;/rC:-3.0641,8.1394,0;-2.4254,7.3699,0;-4.0545,7.9672,0;-3.7573,6.2578,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;-2.767,6.43,0;-4.4061,7.0256,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.4678,4.724,0;-6.0322,7.6219,0;-.9583,3.4598,0;-2.6933,3.4598,0;-.9583,2.4546,0;-2.6933,2.4546,0;-1.8258,3.9573,0;.309,.951,0;-7.6584,8.2182,0;-7.3618,6.5118,0;-.7022,5.299,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-.0602,6.0656,0;-2.1249,5.6633,0;-7.0175,7.4506,0;-3.4528,4.5513,0;-5.6879,8.5608,0;-5.3913,6.8543,0;-2.8913,8.6085,0;-1.9328,7.4555,0;-4.3738,8.3519,0;-3.9281,5.7879,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.93,0;-.4658,3.3735,0;-3.1858,3.3735,0;-2.8634,3.93,0;-.4661,2.5424,0;-.7854,1.9854,0;-2.8662,1.9854,0;-3.1855,2.5424,0;-.1665,1.1056,0;.7846,.7965,0;.4636,1.4266,0;-7.2746,8.5387,0;-8.0422,7.8978,0;-7.9789,8.602,0;-7.8312,6.6839,0;-6.8923,6.3396,0;-7.5339,6.0423,0;-1.0856,5.62,0;-.3189,4.9779,0;.1545,-2.1049,0;-.4435,6.3867,0;.3232,5.7446,0;-1.6324,5.7497,0;.2609,6.449,0;
Duplicates	DB16009_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p7.sdf